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{
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{
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{
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{
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"structure_string": "Cu24 Bi4 Se24\n1.0\n4.019634 0.000000 0.000000\n0.000000 9.652802 0.000000\n0.000000 0.000000 27.284172\nCu Bi Se\n24 4 24\ndirect\n0.750000 0.431245 0.477261 Cu\n0.750000 0.931245 0.022739 Cu\n0.250000 0.568755 0.522739 Cu\n0.250000 0.068755 0.977261 Cu\n0.750000 0.473799 0.384265 Cu\n0.750000 0.973799 0.115735 Cu\n0.250000 0.526201 0.615735 Cu\n0.250000 0.026201 0.884265 Cu\n0.750000 0.308437 0.715252 Cu\n0.750000 0.808437 0.784748 Cu\n0.250000 0.691563 0.284748 Cu\n0.250000 0.191563 0.215252 Cu\n0.750000 0.716672 0.946078 Cu\n0.750000 0.216672 0.553922 Cu\n0.250000 0.283328 0.053922 Cu\n0.250000 0.783328 0.446078 Cu\n0.750000 0.419047 0.003596 Cu\n0.750000 0.919047 0.496404 Cu\n0.250000 0.580953 0.996404 Cu\n0.250000 0.080953 0.503596 Cu\n0.750000 0.351208 0.240965 Cu\n0.750000 0.851208 0.259035 Cu\n0.250000 0.648792 0.759035 Cu\n0.250000 0.148792 0.740965 Cu\n0.750000 0.397044 0.861932 Bi\n0.750000 0.897044 0.638068 Bi\n0.250000 0.602956 0.138068 Bi\n0.250000 0.102956 0.361932 Bi\n0.750000 0.364066 0.100262 Se\n0.750000 0.864066 0.399738 Se\n0.250000 0.635934 0.899738 Se\n0.250000 0.135934 0.600262 Se\n0.750000 0.183049 0.168172 Se\n0.750000 0.683049 0.331828 Se\n0.250000 0.816951 0.831828 Se\n0.250000 0.316951 0.668172 Se\n0.750000 0.970165 0.934256 Se\n0.750000 0.470165 0.565744 Se\n0.250000 0.029835 0.065744 Se\n0.250000 0.529835 0.434256 Se\n0.750000 0.286628 0.327888 Se\n0.750000 0.786628 0.172112 Se\n0.250000 0.713372 0.672112 Se\n0.250000 0.213372 0.827888 Se\n0.750000 0.169600 0.464327 Se\n0.750000 0.669600 0.035673 Se\n0.250000 0.830400 0.535673 Se\n0.250000 0.330400 0.964327 Se\n0.750000 0.011053 0.731219 Se\n0.750000 0.511053 0.768781 Se\n0.250000 0.988947 0.268781 Se\n0.250000 0.488947 0.231219 Se\n",
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"spacegroup": 62
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{
"id": "mp-997539",
"created_at": "2022-09-04T14:48:21.803485Z",
"structure_string": "Li2 Co6 O12\n1.0\n4.913779 0.000000 0.000000\n-2.425442 4.294268 0.000000\n-2.396831 -1.427000 10.088850\nLi Co O\n2 6 12\ndirect\n0.831733 0.076317 0.245048 Li\n0.167100 0.905813 0.745984 Li\n0.337340 0.000640 0.004256 Co\n0.002784 0.168970 0.507116 Co\n0.997057 0.334445 0.995604 Co\n0.654433 0.494382 0.491519 Co\n0.662570 0.668535 0.997044 Co\n0.333619 0.833877 0.497761 Co\n0.050173 0.031918 0.094539 O\n0.609790 0.116509 0.400464 O\n0.384240 0.180130 0.598883 O\n0.271806 0.297734 0.904839 O\n0.734586 0.367321 0.094306 O\n0.247965 0.456133 0.401937 O\n0.071103 0.544283 0.596559 O\n0.941281 0.643802 0.904117 O\n0.421528 0.713043 0.100851 O\n0.734677 0.879037 0.598605 O\n0.953234 0.829039 0.401845 O\n0.579930 0.951547 0.898689 O\n",
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{
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"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
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{
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{
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{
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"formula_full": "Li1 Fe6 O7 F5",
"formula_reduced": "LiFe6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -135.83150702999998,
"energy_per_atom": -7.149026685789472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.17650703,
"band_gap": 1.4787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.231000Z",
"spacegroup": 1
},
{
"id": "mp-1074135",
"created_at": "2022-09-04T14:48:24.201955Z",
"structure_string": "Mg8 Si14\n1.0\n6.655906 -0.014234 -1.702771\n-0.068694 3.935900 -0.660417\n0.187423 0.117502 14.941141\nMg Si\n8 14\ndirect\n0.765950 0.850774 0.065440 Mg\n0.644878 0.103732 0.493742 Mg\n0.881981 0.672957 0.648809 Mg\n0.389011 0.519844 0.342271 Mg\n0.277160 0.898350 0.157447 Mg\n0.653664 0.239308 0.897209 Mg\n0.382964 0.669800 0.580778 Mg\n0.918016 0.560117 0.421026 Mg\n0.402995 0.319253 0.035514 Si\n0.037788 0.354588 0.037630 Si\n0.344995 0.760801 0.935273 Si\n0.975766 0.764243 0.904216 Si\n0.241958 0.078567 0.445701 Si\n0.048721 0.124215 0.560000 Si\n0.948715 0.218651 0.796380 Si\n0.998271 0.422931 0.196862 Si\n0.657738 0.987740 0.299591 Si\n0.423202 0.670110 0.778012 Si\n0.621407 0.238787 0.692268 Si\n0.631983 0.421201 0.190797 Si\n0.021556 0.975786 0.296339 Si\n0.227631 0.151888 0.721068 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.481760589482704,
"density_atomic": 0.055953123334355384,
"volume": 393.1862725255935,
"volume_molar": 10.762832172949295,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -85.23056349,
"energy_per_atom": -3.874116522272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.22456349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.214000Z",
"spacegroup": 1
}
]
}