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{
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{
"id": "mp-1026516",
"created_at": "2022-09-04T14:43:36.979396Z",
"structure_string": "Mg14 Cr1 B1\n1.0\n6.201696 -0.027985 0.000000\n-3.125084 5.412803 0.000000\n0.000000 0.000000 10.007035\nMg Cr B\n14 1 1\ndirect\n0.171922 0.335960 0.625000 Mg\n0.168697 0.834348 0.625000 Mg\n0.675351 0.333348 0.125000 Mg\n0.664595 0.334892 0.625000 Mg\n0.675351 0.842002 0.125000 Mg\n0.664595 0.829702 0.625000 Mg\n0.323157 0.154817 0.354559 Mg\n0.323157 0.154817 0.895441 Mg\n0.323157 0.668341 0.354559 Mg\n0.323157 0.668341 0.895441 Mg\n0.836603 0.168302 0.374049 Mg\n0.836603 0.168302 0.875951 Mg\n0.843723 0.671862 0.361495 Mg\n0.843723 0.671862 0.888505 Mg\n0.160278 0.330138 0.125000 Cr\n0.165931 0.832965 0.125000 B\n",
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{
"id": "mp-1272285",
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"structure_string": "Na8 Co4 O12\n1.0\n2.705139 4.635904 0.036925\n-7.936256 4.532886 0.074717\n-1.819921 0.037983 5.384145\nNa Co O\n8 4 12\ndirect\n0.754582 0.252178 0.499679 Na\n0.252018 0.751670 0.501483 Na\n0.999660 0.998374 0.999333 Na\n0.499540 0.501017 0.000862 Na\n0.241720 0.076746 0.505263 Na\n0.736453 0.579733 0.503599 Na\n0.258953 0.422231 0.493006 Na\n0.764260 0.919845 0.494403 Na\n0.501903 0.828849 0.002863 Co\n0.494589 0.163544 0.993506 Co\n0.007836 0.328731 0.999501 Co\n0.990941 0.671679 0.006753 Co\n0.650203 0.340029 0.805047 O\n0.156184 0.844777 0.800323 O\n0.870890 0.163780 0.200591 O\n0.365015 0.660026 0.207645 O\n0.342132 0.273750 0.190606 O\n0.835181 0.782098 0.206672 O\n0.914271 0.463924 0.196058 O\n0.418150 0.971071 0.192495 O\n0.141234 0.225066 0.795499 O\n0.636220 0.732431 0.800613 O\n0.583694 0.036043 0.803931 O\n0.084369 0.512409 0.800271 O\n",
"nsites": 24,
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"volume": 263.76823204090886,
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"formula_full": "Na8 Co4 O12",
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"updated_at": "2021-11-28T01:36:16.532000Z",
"spacegroup": 1
},
{
"id": "mp-11644",
"created_at": "2022-09-04T14:43:36.980148Z",
"structure_string": "Li4 Ca2\n1.0\n0.000000 4.365324 4.365324\n4.365324 0.000000 4.365324\n4.365324 4.365324 0.000000\nLi Ca\n4 2\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n",
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"elements": [
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"chemical_system": "Ca-Li",
"density": 1.077138599119172,
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"formula_full": "Li4 Ca2",
"formula_reduced": "Li2Ca",
"formula_anonymous": "AB2",
"energy": -11.71656887,
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"updated_at": "2021-11-28T01:36:21.274000Z",
"spacegroup": 227
},
{
"id": "mp-850204",
"created_at": "2022-09-04T14:43:36.985456Z",
"structure_string": "Li5 Co2 O2 F5\n1.0\n-1.474173 1.474173 14.479689\n1.474173 -1.474173 14.479689\n1.474173 1.474173 -14.479689\nLi Co O F\n5 2 2 5\ndirect\n0.638790 0.638790 0.000000 Li\n0.361210 0.361210 0.000000 Li\n0.931225 0.931225 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.068775 0.068775 0.000000 Li\n0.218685 0.218685 0.000000 Co\n0.781315 0.781315 0.000000 Co\n0.710251 0.710251 0.000000 O\n0.289749 0.289749 0.000000 O\n0.138422 0.138422 0.000000 F\n0.861578 0.861578 0.000000 F\n0.431066 0.431066 0.000000 F\n0.000000 0.000000 0.000000 F\n0.568934 0.568934 0.000000 F\n",
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"elements": [
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"density": 3.6881742005337514,
"density_atomic": 0.11122743060256995,
"volume": 125.86823164174147,
"volume_molar": 5.414258629706094,
"formula_full": "Li5 Co2 O2 F5",
"formula_reduced": "Li5Co2O2F5",
"formula_anonymous": "A2B2C5D5",
"energy": -78.76129968,
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"spacegroup": 139
},
{
"id": "mp-17909",
"created_at": "2022-09-04T14:43:37.016539Z",
"structure_string": "Si12 O24\n1.0\n6.364634 -6.852822 0.000000\n6.364634 6.852822 0.000000\n-1.013822 0.000000 9.297413\nSi O\n12 24\ndirect\n0.104431 0.332881 0.875507 Si\n0.875507 0.104431 0.332881 Si\n0.332881 0.875507 0.104431 Si\n0.895569 0.124493 0.667119 Si\n0.667119 0.895569 0.124493 Si\n0.124493 0.667119 0.895569 Si\n0.895569 0.667119 0.124493 Si\n0.124493 0.895569 0.667119 Si\n0.667119 0.124493 0.895569 Si\n0.104431 0.875507 0.332881 Si\n0.332881 0.104431 0.875507 Si\n0.875507 0.332881 0.104431 Si\n0.000000 0.263059 0.736941 O\n0.736941 0.000000 0.263059 O\n0.263059 0.736941 0.000000 O\n0.000000 0.736941 0.263059 O\n0.263059 0.000000 0.736941 O\n0.736941 0.263059 0.000000 O\n0.977624 0.680901 0.977624 O\n0.977624 0.977624 0.680901 O\n0.680901 0.977624 0.977624 O\n0.022376 0.022376 0.319099 O\n0.319099 0.022376 0.022376 O\n0.022376 0.319099 0.022376 O\n0.890310 0.250861 0.250861 O\n0.250861 0.250861 0.890310 O\n0.250861 0.890310 0.250861 O\n0.749139 0.109690 0.749139 O\n0.109690 0.749139 0.749139 O\n0.749139 0.749139 0.109690 O\n0.852157 0.500000 0.147843 O\n0.500000 0.147843 0.852157 O\n0.147843 0.852157 0.500000 O\n0.147843 0.500000 0.852157 O\n0.500000 0.852157 0.147843 O\n0.852157 0.147843 0.500000 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 1.4762378790744928,
"density_atomic": 0.04438819611497189,
"volume": 811.0264248349889,
"volume_molar": 13.566986917877397,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -301.04843027999993,
"energy_per_atom": -8.362456396666666,
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"updated_at": "2021-11-28T01:36:25.264000Z",
"spacegroup": 166
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{
"id": "mp-1219407",
"created_at": "2022-09-04T14:43:37.021696Z",
"structure_string": "Sc4 Fe1 Si7\n1.0\n3.644803 0.000000 0.000000\n0.000000 3.849535 0.000000\n0.000000 0.000000 14.076421\nSc Fe Si\n4 1 7\ndirect\n0.000000 0.000000 0.110702 Sc\n0.000000 0.500000 0.595995 Sc\n0.500000 0.500000 0.414119 Sc\n0.500000 0.000000 0.898827 Sc\n0.000000 0.000000 0.406722 Fe\n0.000000 0.500000 0.268580 Si\n0.000000 0.000000 0.741342 Si\n0.500000 0.000000 0.270414 Si\n0.500000 0.500000 0.752880 Si\n0.000000 0.500000 0.943205 Si\n0.500000 0.500000 0.054431 Si\n0.500000 0.000000 0.542781 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.6343499951622067,
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"volume": 197.50340154834967,
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"formula_full": "Sc4 Fe1 Si7",
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"formula_anonymous": "AB4C7",
"energy": -76.66658739,
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"spacegroup": 25
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{
"id": "mp-863332",
"created_at": "2022-09-04T14:43:37.166129Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n2.894884 5.222852 0.000000\n-2.894884 5.222852 0.000000\n0.000000 3.183286 4.860638\nLi Mn Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Ni\n0.240960 0.240960 0.738884 O\n0.285937 0.770339 0.703381 O\n0.758853 0.758853 0.719337 O\n0.759040 0.759040 0.261116 O\n0.770339 0.285937 0.703381 O\n0.714063 0.229661 0.296619 O\n0.241147 0.241147 0.280663 O\n0.229661 0.714063 0.296619 O\n",
"nsites": 15,
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],
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"formula_full": "Li3 Mn3 Ni1 O8",
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"updated_at": "2021-11-28T01:36:26.391000Z",
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]
}