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{
"id": "mp-12521",
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"structure_string": "Sr2 Ni6 Ge4\n1.0\n2.029737 -3.515608 0.000000\n2.029737 3.515608 0.000000\n0.000000 0.000000 14.216177\nSr Ni Ge\n2 6 4\ndirect\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.428352 Ni\n0.666667 0.333333 0.928352 Ni\n0.333333 0.666667 0.071648 Ni\n0.666667 0.333333 0.571648 Ni\n0.333333 0.666667 0.596535 Ge\n0.666667 0.333333 0.403465 Ge\n0.666667 0.333333 0.096535 Ge\n0.333333 0.666667 0.903465 Ge\n",
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{
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{
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{
"id": "mp-1078860",
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"structure_string": "Sr2 Ge2 Au6\n1.0\n6.390659 0.000000 0.000000\n0.000000 6.390659 0.000000\n0.000000 0.000000 5.595344\nSr Ge Au\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.732397 Ge\n0.000000 0.500000 0.267603 Ge\n0.250000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n0.750000 0.750000 0.500000 Au\n0.500000 0.000000 0.178082 Au\n0.000000 0.500000 0.821918 Au\n",
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{
"id": "mp-1201168",
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"structure_string": "Tb8 Au48\n1.0\n10.534372 0.000000 0.000000\n0.000000 10.534372 0.000000\n0.000000 0.000000 9.914043\nTb Au\n8 48\ndirect\n0.325719 0.825719 0.037753 Tb\n0.674281 0.825719 0.537753 Tb\n0.325719 0.174281 0.537753 Tb\n0.674281 0.174281 0.037753 Tb\n0.174281 0.674281 0.462247 Tb\n0.825719 0.674281 0.962247 Tb\n0.174281 0.325719 0.962247 Tb\n0.825719 0.325719 0.462247 Tb\n0.930278 0.762883 0.670523 Au\n0.069722 0.762883 0.170523 Au\n0.930278 0.237117 0.170523 Au\n0.069722 0.237117 0.670523 Au\n0.262883 0.430278 0.670523 Au\n0.262883 0.569722 0.170523 Au\n0.737117 0.430278 0.170523 Au\n0.737117 0.569722 0.670523 Au\n0.569722 0.737117 0.829477 Au\n0.430278 0.737117 0.329477 Au\n0.569722 0.262883 0.329477 Au\n0.430278 0.262883 0.829477 Au\n0.237117 0.069722 0.829477 Au\n0.237117 0.930278 0.329477 Au\n0.762883 0.069722 0.329477 Au\n0.762883 0.930278 0.829477 Au\n0.873246 0.049784 0.605527 Au\n0.126754 0.049784 0.105527 Au\n0.873246 0.950216 0.105527 Au\n0.126754 0.950216 0.605527 Au\n0.549784 0.373246 0.605527 Au\n0.549784 0.626754 0.105527 Au\n0.450216 0.373246 0.105527 Au\n0.450216 0.626754 0.605527 Au\n0.626754 0.450216 0.894473 Au\n0.373246 0.450216 0.394473 Au\n0.626754 0.549784 0.394473 Au\n0.373246 0.549784 0.894473 Au\n0.950216 0.126754 0.894473 Au\n0.950216 0.873246 0.394473 Au\n0.049784 0.126754 0.394473 Au\n0.049784 0.873246 0.894473 Au\n0.396682 0.896682 0.570763 Au\n0.603318 0.896682 0.070763 Au\n0.396682 0.103318 0.070763 Au\n0.603318 0.103318 0.570763 Au\n0.103318 0.603318 0.929237 Au\n0.896682 0.603318 0.429237 Au\n0.103318 0.396682 0.429237 Au\n0.896682 0.396682 0.929237 Au\n0.500000 0.000000 0.317211 Au\n0.500000 0.000000 0.817211 Au\n0.000000 0.500000 0.182789 Au\n0.000000 0.500000 0.682789 Au\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n",
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{
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"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.944326 0.000000 0.000000\n-1.790792 7.352311 0.000000\n-0.162369 -0.105302 8.155295\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.388700 0.846802 0.128810 Li\n0.598732 0.153238 0.873813 Li\n0.498006 0.998952 0.501748 Fe\n0.002270 0.500365 0.000071 Fe\n0.110524 0.251656 0.663829 P\n0.372741 0.236150 0.155850 P\n0.624887 0.757233 0.841408 P\n0.884790 0.750517 0.336563 P\n0.452518 0.479667 0.604873 H\n0.549985 0.514740 0.381282 H\n0.956695 0.978798 0.985769 H\n0.988980 0.700434 0.168516 O\n0.129898 0.843300 0.445207 O\n0.179121 0.368068 0.167389 O\n0.253302 0.437268 0.577686 O\n0.368853 0.668940 0.943649 O\n0.546873 0.815788 0.672214 O\n0.252049 0.058929 0.056183 O\n0.332362 0.138924 0.683886 O\n0.663194 0.863211 0.316139 O\n0.753174 0.940982 0.943479 O\n0.449555 0.186914 0.330889 O\n0.634032 0.335331 0.060141 O\n0.740249 0.564965 0.423499 O\n0.825372 0.632199 0.831755 O\n0.864856 0.158369 0.555518 O\n0.004444 0.300247 0.831807 O\n",
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{
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{
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"structure_string": "Ca2 Co4 O8\n1.0\n5.589007 -3.052518 0.000000\n5.589007 3.052518 0.000000\n3.921829 0.000000 5.017381\nCa Co O\n2 4 8\ndirect\n0.001699 0.001699 0.001699 Ca\n0.625802 0.625802 0.625802 Ca\n0.235027 0.235027 0.235027 Co\n0.627144 0.627144 0.121303 Co\n0.121303 0.627144 0.627144 Co\n0.627144 0.121303 0.627144 Co\n0.368961 0.841752 0.368961 O\n0.841752 0.368961 0.368961 O\n0.368961 0.368961 0.841752 O\n0.381678 0.381678 0.381678 O\n0.861884 0.861884 0.861884 O\n0.879049 0.879049 0.430548 O\n0.430548 0.879049 0.879049 O\n0.879049 0.430548 0.879049 O\n",
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{
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"id": "mp-569957",
"created_at": "2022-09-04T14:39:35.890641Z",
"structure_string": "Cd24 N16\n1.0\n-5.503366 5.503366 5.503366\n5.503366 -5.503366 5.503366\n5.503366 5.503366 -5.503366\nCd N\n24 16\ndirect\n0.222604 0.447659 0.479684 Cd\n0.020316 0.467975 0.742920 Cd\n0.032025 0.052341 0.274945 Cd\n0.447659 0.479684 0.222604 Cd\n0.225055 0.277396 0.757080 Cd\n0.467975 0.742920 0.020316 Cd\n0.777396 0.552341 0.520316 Cd\n0.532025 0.257080 0.979684 Cd\n0.742920 0.020316 0.467975 Cd\n0.520316 0.777396 0.552341 Cd\n0.947659 0.725055 0.967975 Cd\n0.552341 0.520316 0.777396 Cd\n0.242920 0.774945 0.722604 Cd\n0.725055 0.967975 0.947659 Cd\n0.479684 0.222604 0.447659 Cd\n0.722604 0.242920 0.774945 Cd\n0.257080 0.979684 0.532025 Cd\n0.979684 0.532025 0.257080 Cd\n0.757080 0.225055 0.277396 Cd\n0.274945 0.032025 0.052341 Cd\n0.277396 0.757080 0.225055 Cd\n0.967975 0.947659 0.725055 Cd\n0.774945 0.722604 0.242920 Cd\n0.052341 0.274945 0.032025 Cd\n0.529003 0.279003 0.250000 N\n0.220997 0.750000 0.970997 N\n0.470997 0.720997 0.750000 N\n0.750000 0.970997 0.220997 N\n0.750000 0.470997 0.720997 N\n0.720997 0.750000 0.470997 N\n0.000000 0.500000 0.500000 N\n0.279003 0.250000 0.529003 N\n0.970997 0.220997 0.750000 N\n0.250000 0.029003 0.779003 N\n0.029003 0.779003 0.250000 N\n0.250000 0.529003 0.279003 N\n0.779003 0.250000 0.029003 N\n0.500000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cd",
"N"
],
"chemical_system": "Cd-N",
"density": 7.277460349967653,
"density_atomic": 0.05999496588873889,
"volume": 666.7226059296424,
"volume_molar": 10.037743451955796,
"formula_full": "Cd24 N16",
"formula_reduced": "Cd3N2",
"formula_anonymous": "A2B3",
"energy": -138.88910883,
"energy_per_atom": -3.47222772075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.11310883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.098000Z",
"spacegroup": 206
},
{
"id": "mp-1111190",
"created_at": "2022-09-04T14:39:39.581400Z",
"structure_string": "Na2 Hg1 Au1 F6\n1.0\n0.000000 4.515618 4.515618\n4.515618 0.000000 4.515618\n4.515618 4.515618 0.000000\nNa Hg Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.248116 0.248116 0.751884 F\n0.248116 0.751884 0.751884 F\n0.751884 0.751884 0.248116 F\n0.248116 0.751884 0.248116 F\n0.751884 0.248116 0.751884 F\n0.751884 0.248116 0.248116 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Hg",
"Au",
"F"
],
"chemical_system": "Au-F-Hg-Na",
"density": 5.027279727136151,
"density_atomic": 0.05430232412995703,
"volume": 184.15418051109322,
"volume_molar": 11.090023965802521,
"formula_full": "Na2 Hg1 Au1 F6",
"formula_reduced": "Na2HgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -35.99467758,
"energy_per_atom": -3.5994677580000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.22267758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.634395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.320000Z",
"spacegroup": 225
}
]
}