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{
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{
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{
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"structure_string": "Ca8 Zr32 O72\n1.0\n7.404992 8.971877 0.000000\n-7.404992 8.971877 0.000000\n0.000000 5.964533 10.637114\nCa Zr O\n8 32 72\ndirect\n0.063670 0.936330 0.750000 Ca\n0.436960 0.563040 0.250000 Ca\n0.563040 0.436960 0.750000 Ca\n0.886482 0.511601 0.649984 Ca\n0.936330 0.063670 0.250000 Ca\n0.488399 0.113518 0.850016 Ca\n0.113518 0.488399 0.350016 Ca\n0.511601 0.886482 0.149984 Ca\n0.115980 0.255412 0.651079 Zr\n0.358440 0.251696 0.380021 Zr\n0.007640 0.622479 0.822984 Zr\n0.581146 0.210932 0.050897 Zr\n0.748304 0.641560 0.119979 Zr\n0.185908 0.814092 0.250000 Zr\n0.485848 0.333862 0.550123 Zr\n0.210932 0.581146 0.550897 Zr\n0.333862 0.485848 0.050123 Zr\n0.255412 0.115980 0.151079 Zr\n0.514152 0.666138 0.449877 Zr\n0.687483 0.312517 0.250000 Zr\n0.251696 0.358440 0.880021 Zr\n0.064792 0.696227 0.050421 Zr\n0.622479 0.007640 0.322984 Zr\n0.696227 0.064792 0.550421 Zr\n0.884020 0.744588 0.348921 Zr\n0.641560 0.748304 0.619979 Zr\n0.848387 0.935399 0.065583 Zr\n0.789068 0.418854 0.449103 Zr\n0.151613 0.064601 0.934417 Zr\n0.992360 0.377521 0.177016 Zr\n0.418854 0.789068 0.949103 Zr\n0.814092 0.185908 0.750000 Zr\n0.064601 0.151613 0.434417 Zr\n0.666138 0.514152 0.949877 Zr\n0.935399 0.848387 0.565583 Zr\n0.744588 0.884020 0.848921 Zr\n0.377521 0.992360 0.677016 Zr\n0.935208 0.303773 0.949579 Zr\n0.312517 0.687483 0.750000 Zr\n0.303773 0.935208 0.449579 Zr\n0.682081 0.727103 0.441456 O\n0.263565 0.131170 0.328537 O\n0.323786 0.960664 0.877049 O\n0.105268 0.954650 0.522653 O\n0.543498 0.194550 0.245535 O\n0.097309 0.447091 0.579193 O\n0.894732 0.045349 0.477347 O\n0.117310 0.504826 0.144356 O\n0.868830 0.736435 0.171463 O\n0.673178 0.577324 0.762326 O\n0.877795 0.278147 0.151189 O\n0.507373 0.351509 0.362134 O\n0.221059 0.638116 0.367580 O\n0.926116 0.280098 0.785753 O\n0.039336 0.676214 0.622951 O\n0.194550 0.543498 0.745535 O\n0.074352 0.188789 0.240547 O\n0.131170 0.263565 0.828537 O\n0.811211 0.925648 0.259453 O\n0.272897 0.317919 0.058544 O\n0.736435 0.868830 0.671463 O\n0.993947 0.147529 0.628485 O\n0.162936 0.276435 0.455148 O\n0.447091 0.097309 0.079193 O\n0.456502 0.805450 0.754465 O\n0.147529 0.993947 0.128485 O\n0.603483 0.938191 0.523199 O\n0.045350 0.894732 0.977347 O\n0.882690 0.495174 0.855644 O\n0.317753 0.731322 0.523973 O\n0.394352 0.515847 0.490263 O\n0.422676 0.326822 0.737674 O\n0.676214 0.039336 0.122951 O\n0.778941 0.361884 0.632420 O\n0.731322 0.317753 0.023973 O\n0.723565 0.837064 0.044852 O\n0.552909 0.902691 0.920807 O\n0.073884 0.719902 0.214247 O\n0.805450 0.456502 0.254465 O\n0.317919 0.272897 0.558544 O\n0.605648 0.484153 0.509737 O\n0.326822 0.422676 0.237674 O\n0.484153 0.605648 0.009737 O\n0.122205 0.721853 0.848811 O\n0.727103 0.682081 0.941456 O\n0.492627 0.648491 0.637866 O\n0.006053 0.852471 0.371515 O\n0.577324 0.673178 0.262326 O\n0.925648 0.811211 0.759453 O\n0.276435 0.162936 0.955148 O\n0.902691 0.552909 0.420807 O\n0.278147 0.877795 0.651189 O\n0.837064 0.723565 0.544852 O\n0.351509 0.507373 0.862134 O\n0.504826 0.117310 0.644356 O\n0.515847 0.394352 0.990263 O\n0.852471 0.006053 0.871515 O\n0.638116 0.221059 0.867580 O\n0.361884 0.778941 0.132420 O\n0.719902 0.073884 0.714247 O\n0.682247 0.268678 0.476027 O\n0.396517 0.061809 0.476801 O\n0.648491 0.492627 0.137866 O\n0.938191 0.603483 0.023199 O\n0.960664 0.323786 0.377049 O\n0.495174 0.882690 0.355644 O\n0.954650 0.105268 0.022653 O\n0.280098 0.926116 0.285753 O\n0.721853 0.122205 0.348811 O\n0.061809 0.396517 0.976801 O\n0.268678 0.682247 0.976027 O\n0.188789 0.074352 0.740547 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ca",
"Zr",
"O"
],
"chemical_system": "Ca-O-Zr",
"density": 5.1597050320491755,
"density_atomic": 0.07924216064697653,
"volume": 1413.389022782449,
"volume_molar": 7.599667539138174,
"formula_full": "Ca8 Zr32 O72",
"formula_reduced": "CaZr4O9",
"formula_anonymous": "AB4C9",
"energy": -1067.02182471,
"energy_per_atom": -9.526980577767857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1017.55782471,
"band_gap": 3.8353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.653000Z",
"spacegroup": 15
},
{
"id": "mp-568224",
"created_at": "2022-09-04T14:45:56.814275Z",
"structure_string": "Sm12 Cu4 Se24\n1.0\n17.035081 0.000000 0.000000\n0.000000 7.233857 0.000000\n0.000000 0.081448 7.954208\nSm Cu Se\n12 4 24\ndirect\n0.750000 0.761350 0.442881 Sm\n0.587393 0.255568 0.559011 Sm\n0.409556 0.271914 0.942348 Sm\n0.090444 0.271914 0.942348 Sm\n0.909556 0.728086 0.057652 Sm\n0.750000 0.236466 0.945258 Sm\n0.412607 0.744432 0.440989 Sm\n0.087393 0.744432 0.440989 Sm\n0.590444 0.728086 0.057652 Sm\n0.250000 0.238650 0.557119 Sm\n0.250000 0.763534 0.054742 Sm\n0.912607 0.255568 0.559011 Sm\n0.471277 0.896583 0.795551 Cu\n0.971277 0.103417 0.204449 Cu\n0.528723 0.103417 0.204449 Cu\n0.028723 0.896583 0.795551 Cu\n0.581242 0.108796 0.910035 Se\n0.081242 0.891204 0.089965 Se\n0.250000 0.885005 0.397133 Se\n0.173994 0.431235 0.250225 Se\n0.418758 0.891204 0.089965 Se\n0.825230 0.421382 0.255302 Se\n0.999828 0.573208 0.747199 Se\n0.673994 0.568765 0.749775 Se\n0.826006 0.568765 0.749775 Se\n0.750000 0.874004 0.096390 Se\n0.418616 0.116149 0.597480 Se\n0.499828 0.426792 0.252801 Se\n0.918616 0.883851 0.402520 Se\n0.174770 0.578618 0.744698 Se\n0.750000 0.114995 0.602867 Se\n0.500172 0.573208 0.747199 Se\n0.674770 0.421382 0.255302 Se\n0.581384 0.883851 0.402520 Se\n0.326006 0.431235 0.250225 Se\n0.325230 0.578618 0.744698 Se\n0.000172 0.426792 0.252801 Se\n0.081384 0.116149 0.597480 Se\n0.250000 0.125996 0.903610 Se\n0.918758 0.108796 0.910035 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Se-Sm",
"density": 6.697683303452118,
"density_atomic": 0.04080833969039338,
"volume": 980.191801564922,
"volume_molar": 14.757132502054871,
"formula_full": "Sm12 Cu4 Se24",
"formula_reduced": "Sm3CuSe6",
"formula_anonymous": "AB3C6",
"energy": -225.68954452,
"energy_per_atom": -5.642238613,
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"updated_at": "2021-11-28T01:37:13.720000Z",
"spacegroup": 11
}
]
}