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{
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{
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{
"id": "mp-1517877",
"created_at": "2022-09-04T14:42:06.186305Z",
"structure_string": "Sr1 Zn1 Sn1 W1 O6\n1.0\n-0.000000 -4.036604 -4.036604\n4.036604 0.000000 -4.036604\n4.036604 -4.036604 0.000000\nSr Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.741173 0.258827 0.258827 O\n0.258827 0.741173 0.741173 O\n0.741173 0.258827 0.741173 O\n0.258827 0.741173 0.258827 O\n0.741173 0.741173 0.258827 O\n0.258827 0.258827 0.741173 O\n",
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{
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"created_at": "2022-09-04T14:40:04.602046Z",
"structure_string": "Ba4 Ca4 Eu4 Sb4 O24\n1.0\n8.472638 0.000000 0.000000\n0.000000 8.407825 0.000000\n0.000000 0.000000 8.451539\nBa Ca Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.750000 Ca\n0.250000 0.750000 0.250000 Ca\n0.750000 0.250000 0.250000 Ca\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.017821 0.195739 0.283907 O\n0.982179 0.804261 0.283907 O\n0.982179 0.195739 0.716093 O\n0.017821 0.804261 0.716093 O\n0.302870 0.017885 0.208480 O\n0.302870 0.982115 0.791520 O\n0.697130 0.982115 0.208480 O\n0.697130 0.017885 0.791520 O\n0.228311 0.280793 0.016291 O\n0.771689 0.280793 0.983709 O\n0.228311 0.719207 0.983709 O\n0.771689 0.719207 0.016291 O\n0.482179 0.304261 0.216093 O\n0.517821 0.695739 0.216093 O\n0.517821 0.304261 0.783907 O\n0.482179 0.695739 0.783907 O\n0.197130 0.482115 0.291520 O\n0.197130 0.517885 0.708480 O\n0.802870 0.517885 0.291520 O\n0.802870 0.482115 0.708480 O\n0.271689 0.219207 0.483709 O\n0.728311 0.219207 0.516291 O\n0.271689 0.780793 0.516291 O\n0.728311 0.780793 0.483709 O\n",
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"formula_full": "Ba4 Ca4 Eu4 Sb4 O24",
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{
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"created_at": "2022-09-04T14:40:09.893269Z",
"structure_string": "Ba1 Sr1 Sm1 Mn1 O6\n1.0\n0.000000 -4.195645 -4.195645\n4.195645 0.000000 -4.195645\n4.195645 -4.195645 -0.000000\nBa Sr Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.770648 0.229352 0.229352 O\n0.229352 0.770648 0.770648 O\n0.770648 0.229352 0.770648 O\n0.229352 0.770648 0.229352 O\n0.770648 0.770648 0.229352 O\n0.229352 0.229352 0.770648 O\n",
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"formula_full": "Ba1 Sr1 Sm1 Mn1 O6",
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{
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"created_at": "2022-09-04T14:39:24.257918Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n0.000022 5.644754 -0.144413\n-0.000025 0.196931 8.026222\n5.765849 0.000022 -0.000018\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.993836 0.251052 0.961871 Sr\n0.493829 0.751055 0.538126 Sr\n0.510609 0.252137 0.448914 La\n0.010616 0.752136 0.051093 La\n0.500460 0.501375 0.993021 Mn\n0.000470 0.001378 0.506989 Mn\n0.500405 0.000040 0.997786 Ru\n0.000398 0.500041 0.502212 Ru\n0.430173 0.240950 0.027711 O\n0.930171 0.740949 0.472291 O\n0.796195 0.457958 0.225275 O\n0.296193 0.957958 0.274718 O\n0.777855 0.037538 0.203530 O\n0.277858 0.537538 0.296464 O\n0.090451 0.258968 0.518490 O\n0.590449 0.758965 0.981512 O\n0.712313 0.455275 0.693654 O\n0.212313 0.955272 0.806346 O\n0.687707 0.044708 0.709959 O\n0.187702 0.544708 0.790039 O\n",
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{
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"structure_string": "K1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.002447 -4.002447\n4.002447 -0.000000 -4.002447\n4.002447 -4.002447 0.000000\nK Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.757286 0.242714 0.242714 O\n0.242714 0.757286 0.757286 O\n0.757286 0.242714 0.757286 O\n0.242714 0.757286 0.242714 O\n0.757286 0.757286 0.242714 O\n0.242714 0.242714 0.757286 O\n",
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{
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"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
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{
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{
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"structure_string": "Ba4 Sr4 Y4 Bi4 O24\n1.0\n8.627162 0.000000 0.000000\n0.000000 8.631383 0.000000\n0.000000 0.000000 8.622308\nBa Sr Y Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.249589 0.252502 0.248179 Y\n0.750411 0.747498 0.248179 Y\n0.750411 0.252502 0.751821 Y\n0.249589 0.747498 0.751821 Y\n0.750435 0.746679 0.752236 Bi\n0.249565 0.253321 0.752236 Bi\n0.249565 0.746679 0.247764 Bi\n0.750435 0.253321 0.247764 Bi\n0.993920 0.218777 0.274179 O\n0.006080 0.781223 0.274179 O\n0.006080 0.218777 0.725821 O\n0.993920 0.781223 0.725821 O\n0.284037 0.992085 0.210722 O\n0.284037 0.007915 0.789278 O\n0.715963 0.007915 0.210722 O\n0.715963 0.992085 0.789278 O\n0.212358 0.289212 0.994242 O\n0.787642 0.289212 0.005758 O\n0.212358 0.710788 0.005758 O\n0.787642 0.710788 0.994242 O\n0.506890 0.289822 0.213778 O\n0.493110 0.710178 0.213778 O\n0.493110 0.289822 0.786222 O\n0.506890 0.710178 0.786222 O\n0.214551 0.505853 0.288444 O\n0.214551 0.494147 0.711556 O\n0.785449 0.494147 0.288444 O\n0.785449 0.505853 0.711556 O\n0.279756 0.224374 0.507271 O\n0.720244 0.224374 0.492729 O\n0.279756 0.775626 0.492729 O\n0.720244 0.775626 0.507271 O\n",
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{
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"created_at": "2022-09-04T14:39:38.699689Z",
"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.052587 -4.052587\n4.052587 0.000000 -4.052587\n4.052587 -4.052587 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Sn\n0.730465 0.269535 0.269535 O\n0.269535 0.730465 0.730465 O\n0.730465 0.269535 0.730465 O\n0.269535 0.730465 0.269535 O\n0.730465 0.730465 0.269535 O\n0.269535 0.269535 0.730465 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sn",
"density": 5.559695724811691,
"density_atomic": 0.0751230070113193,
"volume": 133.11501226905403,
"volume_molar": 8.016373411533703,
"formula_full": "Ca1 La1 Cr1 Sn1 O6",
"formula_reduced": "CaLaCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.7266976,
"energy_per_atom": -7.372669759999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6056976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.482000Z",
"spacegroup": 216
},
{
"id": "mp-1519736",
"created_at": "2022-09-04T14:40:09.621251Z",
"structure_string": "Sr1 Ca1 Y1 Nb1 O6\n1.0\n-0.000000 -4.203657 -4.203657\n4.203657 -0.000000 -4.203657\n4.203657 -4.203657 -0.000000\nSr Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Nb\n0.762109 0.237891 0.237891 O\n0.237891 0.762109 0.762109 O\n0.762109 0.237891 0.762109 O\n0.237891 0.762109 0.237891 O\n0.762109 0.762109 0.237891 O\n0.237891 0.237891 0.762109 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-Y",
"density": 4.532473193958873,
"density_atomic": 0.0673113324297059,
"volume": 148.56339399376964,
"volume_molar": 8.946696704138192,
"formula_full": "Sr1 Ca1 Y1 Nb1 O6",
"formula_reduced": "SrCaYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.2211414,
"energy_per_atom": -8.32211414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.0991414,
"band_gap": 2.8753,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.841000Z",
"spacegroup": 216
}
]
}