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{
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{
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{
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"formula_full": "K1 La1 Nb1 Cr1 O6",
"formula_reduced": "KLaNbCrO6",
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{
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"structure_string": "K1 Sr1 Pr1 Mn1 O6\n1.0\n0.000000 -4.234278 -4.234278\n4.234278 0.000000 -4.234278\n4.234278 -4.234278 0.000000\nK Sr Pr Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n-0.000000 -0.000000 -0.000000 Mn\n0.774908 0.225092 0.225092 O\n0.225092 0.774908 0.774908 O\n0.774908 0.225092 0.774908 O\n0.225092 0.774908 0.225092 O\n0.774908 0.774908 0.225092 O\n0.225092 0.225092 0.774908 O\n",
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{
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"structure_string": "Ca2 Sm2 Mn2 Sn2 O12\n1.0\n5.851797 0.000000 0.000000\n0.000000 5.511198 0.000000\n0.000000 5.462867 7.774585\nCa Sm Mn Sn O\n2 2 2 2 12\ndirect\n0.809016 0.234540 0.251910 Ca\n0.190984 0.234540 0.751910 Ca\n0.321438 0.770028 0.248412 Sm\n0.678562 0.770028 0.748412 Sm\n0.754045 0.502715 0.499756 Mn\n0.245955 0.502715 0.999756 Mn\n0.759311 0.000921 0.000923 Sn\n0.240689 0.000921 0.500923 Sn\n0.787087 0.368200 0.741695 O\n0.064336 0.756230 0.441114 O\n0.064577 0.148236 0.050654 O\n0.552964 0.841050 0.451389 O\n0.559142 0.237721 0.055396 O\n0.284352 0.640359 0.758751 O\n0.212913 0.368200 0.241695 O\n0.935664 0.756230 0.941114 O\n0.935423 0.148236 0.550654 O\n0.447036 0.841050 0.951389 O\n0.440858 0.237721 0.555396 O\n0.715648 0.640359 0.258751 O\n",
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"formula_full": "Ca2 Sm2 Mn2 Sn2 O12",
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{
"id": "mp-1520922",
"created_at": "2022-09-04T14:39:08.463943Z",
"structure_string": "Pr1 Eu1 Mn1 Nb1 O6\n1.0\n0.000000 -4.080311 -4.080311\n4.080311 -0.000000 -4.080311\n4.080311 -4.080311 0.000000\nPr Eu Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.744076 0.255924 0.255924 O\n0.255924 0.744076 0.744076 O\n0.744076 0.255924 0.744076 O\n0.255924 0.744076 0.255924 O\n0.744076 0.744076 0.255924 O\n0.255924 0.255924 0.744076 O\n",
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"formula_full": "Pr1 Eu1 Mn1 Nb1 O6",
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{
"id": "mp-1520538",
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"structure_string": "Sr1 Eu1 Ga1 Bi1 O6\n1.0\n0.000000 -4.115055 -4.115055\n4.115055 -0.000000 -4.115055\n4.115055 -4.115055 -0.000000\nSr Eu Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ga\n-0.000000 0.000000 -0.000000 Bi\n0.741149 0.258851 0.258851 O\n0.258851 0.741149 0.741149 O\n0.741149 0.258851 0.741149 O\n0.258851 0.741149 0.258851 O\n0.741149 0.741149 0.258851 O\n0.258851 0.258851 0.741149 O\n",
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"formula_full": "Sr1 Eu1 Ga1 Bi1 O6",
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{
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"structure_string": "K1 Ca1 Eu1 Fe1 O6\n1.0\n0.000000 -4.116748 -4.116748\n4.116748 -0.000000 -4.116748\n4.116748 -4.116748 0.000000\nK Ca Eu Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Fe\n0.729383 0.270617 0.270617 O\n0.270617 0.729383 0.729383 O\n0.729383 0.270617 0.729383 O\n0.270617 0.729383 0.270617 O\n0.729383 0.729383 0.270617 O\n0.270617 0.270617 0.729383 O\n",
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"formula_full": "K1 Ca1 Eu1 Fe1 O6",
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{
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"created_at": "2022-09-04T14:39:40.397206Z",
"structure_string": "Ba4 Sr4 Pr4 Ti4 O24\n1.0\n8.533638 0.000000 0.000000\n0.000000 8.538355 0.000000\n0.000000 0.000000 8.561435\nBa Sr Pr Ti O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.746872 0.749488 0.747950 Pr\n0.253128 0.250512 0.747950 Pr\n0.253128 0.749488 0.252050 Pr\n0.746872 0.250512 0.252050 Pr\n0.256299 0.249047 0.254018 Ti\n0.743701 0.750953 0.254018 Ti\n0.743701 0.249047 0.745982 Ti\n0.256299 0.750953 0.745982 Ti\n0.022210 0.226585 0.274431 O\n0.977790 0.773415 0.274431 O\n0.977790 0.226585 0.725569 O\n0.022210 0.773415 0.725569 O\n0.283810 0.021769 0.214235 O\n0.283810 0.978231 0.785765 O\n0.716190 0.978231 0.214235 O\n0.716190 0.021769 0.785765 O\n0.226011 0.276659 0.021682 O\n0.773989 0.276659 0.978318 O\n0.226011 0.723341 0.978318 O\n0.773989 0.723341 0.021682 O\n0.477939 0.294560 0.214186 O\n0.522061 0.705440 0.214186 O\n0.522061 0.294560 0.785814 O\n0.477939 0.705440 0.785814 O\n0.218105 0.477432 0.291174 O\n0.218105 0.522568 0.708826 O\n0.781895 0.522568 0.291174 O\n0.781895 0.477432 0.708826 O\n0.292512 0.212666 0.476667 O\n0.707488 0.212666 0.523333 O\n0.292512 0.787334 0.523333 O\n0.707488 0.787334 0.476667 O\n",
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{
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"structure_string": "Ba2 Sr2 Dy2 W2 O12\n1.0\n5.987088 -0.015395 -0.027449\n-0.017069 5.958801 0.004201\n-0.040613 0.004054 8.406407\nBa Sr Dy W O\n2 2 2 2 12\ndirect\n0.505144 0.520181 0.248565 Ba\n0.494856 0.479819 0.751435 Ba\n0.996283 0.022286 0.251616 Sr\n0.003717 0.977714 0.748384 Sr\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.232746 0.202859 0.970880 O\n0.259817 0.710258 0.525441 O\n0.767254 0.797141 0.029120 O\n0.740183 0.289742 0.474559 O\n0.286175 0.737610 0.967024 O\n0.205595 0.228335 0.532215 O\n0.713825 0.262390 0.032976 O\n0.794405 0.771665 0.467785 O\n0.435199 0.000023 0.234178 O\n0.054547 0.492389 0.265261 O\n0.564801 -0.000023 0.765822 O\n0.945453 0.507611 0.734739 O\n",
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"volume_molar": 9.030106729708924,
"formula_full": "Ba2 Sr2 Dy2 W2 O12",
"formula_reduced": "BaSrDyWO6",
"formula_anonymous": "ABCDE6",
"energy": -164.58963820000002,
"energy_per_atom": -8.22948191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.4696382,
"band_gap": 2.0345,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.824000Z",
"spacegroup": 2
},
{
"id": "mp-1519408",
"created_at": "2022-09-04T14:41:12.854554Z",
"structure_string": "Sr1 Ca1 Tb1 Co1 O6\n1.0\n0.000000 -4.031356 -4.031356\n4.031356 -0.000000 -4.031356\n4.031356 -4.031356 0.000000\nSr Ca Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 0.000000 Co\n0.770829 0.229171 0.229171 O\n0.229171 0.770829 0.770829 O\n0.770829 0.229171 0.770829 O\n0.229171 0.770829 0.229171 O\n0.770829 0.770829 0.229171 O\n0.229171 0.229171 0.770829 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr-Tb",
"density": 5.595622827839451,
"density_atomic": 0.07631616706975786,
"volume": 131.0338344280231,
"volume_molar": 7.891041952480893,
"formula_full": "Sr1 Ca1 Tb1 Co1 O6",
"formula_reduced": "SrCaTbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -70.13761257,
"energy_per_atom": -7.0137612570000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.37761257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.482000Z",
"spacegroup": 216
}
]
}