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{
"id": "mp-1210509",
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"structure_string": "Pr12 Co6 Pb1\n1.0\n-5.099736 5.099736 5.099736\n5.099736 -5.099736 5.099736\n5.099736 5.099736 -5.099736\nPr Co Pb\n12 6 1\ndirect\n0.811165 0.690839 0.502004 Pr\n0.188835 0.309161 0.497996 Pr\n0.188835 0.690839 0.879674 Pr\n0.811165 0.309161 0.120326 Pr\n0.690839 0.502004 0.811165 Pr\n0.309161 0.497996 0.188835 Pr\n0.690839 0.879674 0.188835 Pr\n0.309161 0.120326 0.811165 Pr\n0.502004 0.811165 0.690839 Pr\n0.497996 0.188835 0.309161 Pr\n0.120326 0.811165 0.309161 Pr\n0.879674 0.188835 0.690839 Pr\n0.888893 0.388893 0.500000 Co\n0.111107 0.611107 0.500000 Co\n0.388893 0.500000 0.888893 Co\n0.611107 0.500000 0.111107 Co\n0.500000 0.888893 0.388893 Co\n0.500000 0.111107 0.611107 Co\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Lu4 Si4 Pt8\n1.0\n5.478124 0.000000 0.000000\n0.000000 6.959193 0.000000\n0.000000 0.000000 7.243015\nLu Si Pt\n4 4 8\ndirect\n0.360021 0.750000 0.027677 Lu\n0.139979 0.750000 0.527677 Lu\n0.639979 0.250000 0.972323 Lu\n0.860021 0.250000 0.472323 Lu\n0.639098 0.750000 0.380695 Si\n0.860902 0.750000 0.880695 Si\n0.360902 0.250000 0.619305 Si\n0.139098 0.250000 0.119305 Si\n0.908247 0.549674 0.182235 Pt\n0.591753 0.950326 0.682235 Pt\n0.091753 0.049674 0.817765 Pt\n0.408247 0.450326 0.317765 Pt\n0.091753 0.450326 0.817765 Pt\n0.408247 0.049674 0.317765 Pt\n0.908247 0.950326 0.182235 Pt\n0.591753 0.549674 0.682235 Pt\n",
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},
{
"id": "mp-9718",
"created_at": "2022-09-04T14:42:57.172582Z",
"structure_string": "Rb6 B2 As4\n1.0\n4.788907 4.987936 0.000000\n-4.788907 4.987936 0.000000\n0.000000 3.386153 9.041887\nRb B As\n6 2 4\ndirect\n0.148705 0.851295 0.250000 Rb\n0.851295 0.148705 0.750000 Rb\n0.756443 0.649647 0.019073 Rb\n0.350353 0.243557 0.480927 Rb\n0.243557 0.350353 0.980927 Rb\n0.649647 0.756443 0.519073 Rb\n0.216861 0.783139 0.750000 B\n0.783139 0.216861 0.250000 B\n0.093633 0.651230 0.644064 As\n0.348770 0.906367 0.855936 As\n0.651230 0.093633 0.144064 As\n0.906367 0.348770 0.355936 As\n",
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{
"id": "mp-4508",
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{
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{
"id": "mp-24109",
"created_at": "2022-09-04T14:42:57.185375Z",
"structure_string": "Na8 P8 H16 O32\n1.0\n13.503796 0.000000 0.000000\n0.000000 6.901219 0.000000\n0.000000 0.486920 7.531566\nNa P H O\n8 8 16 32\ndirect\n0.599988 0.863130 0.996197 Na\n0.099988 0.136870 0.503803 Na\n0.400012 0.136870 0.003803 Na\n0.900012 0.863130 0.496197 Na\n0.599961 0.367571 0.739406 Na\n0.099961 0.632429 0.760594 Na\n0.400039 0.632429 0.260594 Na\n0.900039 0.367571 0.239406 Na\n0.632523 0.332348 0.140063 P\n0.132523 0.667652 0.359937 P\n0.367477 0.667652 0.859937 P\n0.867477 0.332348 0.640063 P\n0.626942 0.824784 0.480641 P\n0.126942 0.175216 0.019359 P\n0.373058 0.175216 0.519359 P\n0.873058 0.824784 0.980641 P\n0.968045 0.004003 0.151937 H\n0.468045 0.995997 0.348063 H\n0.031955 0.995997 0.848063 H\n0.531955 0.004003 0.651937 H\n0.777751 0.057540 0.841693 H\n0.277751 0.942460 0.658307 H\n0.222249 0.942460 0.158307 H\n0.722249 0.057540 0.341693 H\n0.903169 0.488848 0.873964 H\n0.403169 0.511152 0.626036 H\n0.096831 0.511152 0.126036 H\n0.596831 0.488848 0.373964 H\n0.762067 0.553197 0.518471 H\n0.262067 0.446803 0.981529 H\n0.237933 0.446803 0.481529 H\n0.737933 0.553197 0.018471 H\n0.836815 0.523257 0.517319 O\n0.225133 0.752485 0.270172 O\n0.274867 0.752485 0.770172 O\n0.774867 0.247515 0.729828 O\n0.663185 0.523257 0.017319 O\n0.163185 0.476743 0.482681 O\n0.336815 0.476743 0.982681 O\n0.725133 0.247515 0.229828 O\n0.571770 0.205024 0.025228 O\n0.071770 0.794976 0.474772 O\n0.428230 0.794976 0.974772 O\n0.928230 0.205024 0.525228 O\n0.559015 0.413422 0.284666 O\n0.059015 0.586578 0.215334 O\n0.440985 0.586578 0.715334 O\n0.940985 0.413422 0.784666 O\n0.847513 0.609227 0.021825 O\n0.227202 0.075594 0.084553 O\n0.272798 0.075594 0.584553 O\n0.772798 0.924406 0.915447 O\n0.546648 0.853892 0.338491 O\n0.046648 0.146108 0.161509 O\n0.453352 0.146108 0.661509 O\n0.953352 0.853892 0.838491 O\n0.595519 0.916349 0.658440 O\n0.095519 0.083651 0.841560 O\n0.404481 0.083651 0.341560 O\n0.904481 0.916349 0.158440 O\n0.652487 0.609227 0.521825 O\n0.152487 0.390773 0.978175 O\n0.347513 0.390773 0.478175 O\n0.727202 0.924406 0.415447 O\n",
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{
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"created_at": "2022-09-04T14:42:57.295208Z",
"structure_string": "Rb3 Ho1 V2 O8\n1.0\n3.036923 -5.260105 0.000000\n3.036923 5.260105 0.000000\n0.000000 0.000000 7.872085\nRb Ho V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.688667 Rb\n0.666667 0.333333 0.311333 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.251844 V\n0.666667 0.333333 0.748156 V\n0.333333 0.666667 0.038515 O\n0.666667 0.333333 0.961485 O\n0.174992 0.825008 0.329928 O\n0.825008 0.174992 0.670072 O\n0.174992 0.349984 0.329928 O\n0.825008 0.650016 0.670072 O\n0.650016 0.825008 0.329928 O\n0.349984 0.174992 0.670072 O\n",
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{
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{
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{
"id": "mp-1518907",
"created_at": "2022-09-04T14:42:58.129002Z",
"structure_string": "Ba2 Sr2 Dy2 Sb2 O12\n1.0\n5.962205 -0.010966 -0.008011\n-0.012427 5.961509 -0.008652\n-0.012796 -0.013614 8.427176\nBa Sr Dy Sb O\n2 2 2 2 12\ndirect\n0.504227 0.517489 0.249744 Ba\n0.495773 0.482511 0.750256 Ba\n0.996817 0.023157 0.250759 Sr\n0.003183 0.976843 0.749241 Sr\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234139 0.205775 0.968567 O\n0.258485 0.714812 0.527607 O\n0.765861 0.794225 0.031433 O\n0.741515 0.285188 0.472393 O\n0.287214 0.739884 0.971000 O\n0.203782 0.231549 0.529776 O\n0.712786 0.260116 0.029000 O\n0.796218 0.768451 0.470224 O\n0.436520 0.996235 0.235894 O\n0.048158 0.485141 0.263592 O\n0.563480 0.003765 0.764106 O\n0.951842 0.514859 0.736408 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sr",
"density": 6.710252351238898,
"density_atomic": 0.06677107929044428,
"volume": 299.53087792699847,
"volume_molar": 9.019085544213809,
"formula_full": "Ba2 Sr2 Dy2 Sb2 O12",
"formula_reduced": "BaSrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.79423131,
"energy_per_atom": -7.289711565499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.55023131,
"band_gap": 3.5497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.218000Z",
"spacegroup": 2
},
{
"id": "mp-30593",
"created_at": "2022-09-04T14:42:58.149377Z",
"structure_string": "Zn1 Cu2 Ni1\n1.0\n3.595075 0.000000 0.000000\n0.000000 3.595075 0.000000\n0.000000 0.000000 3.690629\nZn Cu Ni\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Zn",
"density": 8.744656421738975,
"density_atomic": 0.08385784378592634,
"volume": 47.69977165417304,
"volume_molar": 7.181368478032203,
"formula_full": "Zn1 Cu2 Ni1",
"formula_reduced": "ZnCu2Ni",
"formula_anonymous": "ABC2",
"energy": -15.72799494,
"energy_per_atom": -3.931998735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.72799494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.017000Z",
"spacegroup": 123
}
]
}