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{
"id": "mp-642031",
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"structure_string": "Sr22 Al8 In6\n1.0\n0.000000 8.789201 8.789201\n8.789201 0.000000 8.789201\n8.789201 8.789201 0.000000\nSr Al In\n22 8 6\ndirect\n0.606587 0.131138 0.131138 Sr\n0.868862 0.868862 0.393413 Sr\n0.131138 0.131138 0.131138 Sr\n0.868862 0.393413 0.868862 Sr\n0.868862 0.868862 0.868862 Sr\n0.164188 0.835812 0.500000 Sr\n0.835812 0.500000 0.500000 Sr\n0.835812 0.164188 0.500000 Sr\n0.131138 0.606587 0.131138 Sr\n0.164188 0.500000 0.835812 Sr\n0.500000 0.164188 0.835812 Sr\n0.131138 0.131138 0.606587 Sr\n0.000000 0.000000 0.000000 Sr\n0.164188 0.500000 0.500000 Sr\n0.393413 0.868862 0.868862 Sr\n0.835812 0.500000 0.164188 Sr\n0.500000 0.835812 0.164188 Sr\n0.500000 0.835812 0.500000 Sr\n0.500000 0.500000 0.164188 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.835812 Sr\n0.500000 0.164188 0.500000 Sr\n0.915674 0.694775 0.694775 Al\n0.305225 0.305225 0.305225 Al\n0.694775 0.694775 0.694775 Al\n0.694775 0.915674 0.694775 Al\n0.694775 0.694775 0.915674 Al\n0.305225 0.084326 0.305225 Al\n0.305225 0.305225 0.084326 Al\n0.084326 0.305225 0.305225 Al\n0.781692 0.218308 0.781692 In\n0.781692 0.218308 0.218308 In\n0.781692 0.781692 0.218308 In\n0.218308 0.781692 0.781692 In\n0.218308 0.781692 0.218308 In\n0.218308 0.218308 0.781692 In\n",
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{
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"formula_full": "K3 Eu1 F6",
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{
"id": "mp-1112376",
"created_at": "2022-09-04T14:41:24.926090Z",
"structure_string": "Cs3 As1 Br6\n1.0\n0.000000 6.074751 6.074751\n6.074751 0.000000 6.074751\n6.074751 6.074751 0.000000\nCs As Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 As\n0.780159 0.219841 0.219841 Br\n0.219841 0.219841 0.780159 Br\n0.219841 0.780159 0.780159 Br\n0.219841 0.780159 0.219841 Br\n0.780159 0.219841 0.780159 Br\n0.780159 0.780159 0.219841 Br\n",
"nsites": 10,
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{
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{
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"created_at": "2022-09-04T14:41:24.940670Z",
"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.123497 5.123497\n5.123497 0.000000 5.123497\n5.123497 5.123497 0.000000\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182268 0.182268 0.817732 C\n0.817732 0.817732 0.182268 C\n0.817732 0.182268 0.817732 C\n0.182268 0.817732 0.817732 C\n0.182268 0.817732 0.182268 C\n0.817732 0.182268 0.182268 C\n0.297430 0.702570 0.702570 N\n0.702570 0.297430 0.702570 N\n0.702570 0.702570 0.297430 N\n0.297430 0.297430 0.702570 N\n0.297430 0.702570 0.297430 N\n0.702570 0.297430 0.297430 N\n",
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"chemical_system": "C-Cu-Fe-N-Na",
"density": 1.9845715676067528,
"density_atomic": 0.0594826801048257,
"volume": 268.98586230148624,
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"formula_full": "Na2 Fe1 Cu1 C6 N6",
"formula_reduced": "Na2FeCu(CN)6",
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{
"id": "mp-1209503",
"created_at": "2022-09-04T14:41:24.960673Z",
"structure_string": "Rb8 Zr6 Mn1 Br20\n1.0\n0.000000 8.544849 8.544849\n8.544849 0.000000 8.544849\n8.544849 8.544849 0.000000\nRb Zr Mn Br\n8 6 1 20\ndirect\n0.359618 0.359618 0.359618 Rb\n0.640382 0.640382 0.640382 Rb\n0.359618 0.359618 0.921147 Rb\n0.359618 0.921147 0.359618 Rb\n0.640382 0.640382 0.078853 Rb\n0.640382 0.078853 0.640382 Rb\n0.921147 0.359618 0.359618 Rb\n0.078853 0.640382 0.640382 Rb\n0.857294 0.142706 0.142706 Zr\n0.142706 0.857294 0.857294 Zr\n0.142706 0.857294 0.142706 Zr\n0.857294 0.142706 0.857294 Zr\n0.142706 0.142706 0.857294 Zr\n0.857294 0.857294 0.142706 Zr\n0.000000 0.000000 0.000000 Mn\n0.323442 0.000000 0.000000 Br\n0.676558 0.000000 0.000000 Br\n0.000000 0.323442 0.676558 Br\n0.000000 0.676558 0.323442 Br\n0.000000 0.323442 0.000000 Br\n0.676558 0.000000 0.323442 Br\n0.000000 0.676558 0.000000 Br\n0.323442 0.000000 0.676558 Br\n0.000000 0.000000 0.323442 Br\n0.000000 0.000000 0.676558 Br\n0.676558 0.323442 0.000000 Br\n0.323442 0.676558 0.000000 Br\n0.685185 0.314815 0.314815 Br\n0.314815 0.685185 0.685185 Br\n0.314815 0.685185 0.314815 Br\n0.685185 0.314815 0.685185 Br\n0.314815 0.314815 0.685185 Br\n0.685185 0.685185 0.314815 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
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"formula_full": "Rb8 Zr6 Mn1 Br20",
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"spacegroup": 225
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{
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"structure_string": "Ca1 Sm1 Hg2\n1.0\n0.000000 3.789793 3.789793\n3.789793 0.000000 3.789793\n3.789793 3.789793 0.000000\nCa Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1113045",
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"structure_string": "Cs2 K1 In1 I6\n1.0\n0.000000 6.338563 6.338563\n6.338563 0.000000 6.338563\n6.338563 6.338563 0.000000\nCs K In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.767699 0.232301 0.232301 I\n0.232301 0.232301 0.767699 I\n0.232301 0.767699 0.767699 I\n0.232301 0.767699 0.232301 I\n0.767699 0.232301 0.767699 I\n0.767699 0.767699 0.232301 I\n",
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.74347152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.827000Z",
"spacegroup": 225
}
]
}