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{
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{
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"structure_string": "Nd12 Fe20 O48\n1.0\n-6.390690 6.390690 6.390690\n6.390690 -6.390690 6.390690\n6.390690 6.390690 -6.390690\nNd Fe O\n12 20 48\ndirect\n0.125000 0.375000 0.750000 Nd\n0.375000 0.125000 0.250000 Nd\n0.375000 0.750000 0.125000 Nd\n0.125000 0.250000 0.375000 Nd\n0.750000 0.125000 0.375000 Nd\n0.250000 0.375000 0.125000 Nd\n0.875000 0.625000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.875000 0.750000 0.625000 Nd\n0.250000 0.875000 0.625000 Nd\n0.750000 0.625000 0.875000 Nd\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.625000 0.750000 0.375000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.250000 0.125000 0.875000 Fe\n0.625000 0.375000 0.250000 Fe\n0.875000 0.125000 0.750000 Fe\n0.375000 0.250000 0.625000 Fe\n0.125000 0.750000 0.875000 Fe\n0.250000 0.625000 0.375000 Fe\n0.750000 0.875000 0.125000 Fe\n0.025967 0.322034 0.904790 O\n0.917244 0.121177 0.595210 O\n0.582756 0.177966 0.203933 O\n0.474033 0.378823 0.296067 O\n0.322034 0.904790 0.025967 O\n0.121177 0.595210 0.917244 O\n0.177966 0.203933 0.582756 O\n0.378823 0.296067 0.474033 O\n0.904790 0.025967 0.322034 O\n0.595210 0.917244 0.121177 O\n0.203933 0.582756 0.177966 O\n0.296067 0.474033 0.378823 O\n0.974033 0.677966 0.095210 O\n0.082756 0.878823 0.404790 O\n0.417244 0.822034 0.796067 O\n0.525967 0.621177 0.703933 O\n0.677966 0.095210 0.974033 O\n0.878823 0.404790 0.082756 O\n0.822034 0.796067 0.417244 O\n0.621177 0.703933 0.525967 O\n0.095210 0.974033 0.677966 O\n0.404790 0.082756 0.878823 O\n0.796067 0.417244 0.822034 O\n0.703933 0.525967 0.621177 O\n0.525967 0.404790 0.822034 O\n0.417244 0.095210 0.621177 O\n0.082756 0.703933 0.677966 O\n0.974033 0.796067 0.878823 O\n0.822034 0.525967 0.404790 O\n0.621177 0.417244 0.095210 O\n0.677966 0.082756 0.703933 O\n0.878823 0.974033 0.796067 O\n0.404790 0.822034 0.525967 O\n0.095210 0.621177 0.417244 O\n0.703933 0.677966 0.082756 O\n0.796067 0.878823 0.974033 O\n0.474033 0.595210 0.177966 O\n0.582756 0.904790 0.378823 O\n0.917244 0.296067 0.322034 O\n0.025967 0.203933 0.121177 O\n0.177966 0.474033 0.595210 O\n0.378823 0.582756 0.904790 O\n0.322034 0.917244 0.296067 O\n0.121177 0.025967 0.203933 O\n0.595210 0.177966 0.474033 O\n0.904790 0.378823 0.582756 O\n0.296067 0.322034 0.917244 O\n0.203933 0.121177 0.025967 O\n",
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{
"id": "mp-1521926",
"created_at": "2022-09-04T14:41:50.707677Z",
"structure_string": "Ba1 Sr1 Sm1 Nb1 O6\n1.0\n0.000000 -4.303971 -4.303971\n4.303971 0.000000 -4.303971\n4.303971 -4.303971 -0.000000\nBa Sr Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Nb\n0.765724 0.234276 0.234276 O\n0.234276 0.765724 0.765724 O\n0.765724 0.234276 0.765724 O\n0.234276 0.765724 0.234276 O\n0.765724 0.765724 0.234276 O\n0.234276 0.234276 0.765724 O\n",
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{
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"created_at": "2022-09-04T14:41:54.887671Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n10.026680 0.000000 0.000000\n0.000000 7.043073 0.000000\n0.000000 2.891577 7.566024\nLi Cr P O\n4 4 8 28\ndirect\n0.838099 0.602399 0.950134 Li\n0.661901 0.602399 0.450134 Li\n0.338099 0.397601 0.549866 Li\n0.161901 0.397601 0.049866 Li\n0.392031 0.730932 0.743573 Cr\n0.107969 0.730932 0.243573 Cr\n0.892031 0.269068 0.756427 Cr\n0.607969 0.269068 0.256427 Cr\n0.146141 0.968616 0.795740 P\n0.353859 0.968616 0.295740 P\n0.090989 0.638783 0.681678 P\n0.409011 0.638783 0.181678 P\n0.590989 0.361217 0.818322 P\n0.909011 0.361217 0.318322 P\n0.646141 0.031384 0.704260 P\n0.853859 0.031384 0.204260 P\n0.294021 0.988604 0.740240 O\n0.119583 0.820456 0.981816 O\n0.581942 0.824199 0.745757 O\n0.071642 0.871569 0.663818 O\n0.205979 0.988604 0.240240 O\n0.380417 0.820456 0.481816 O\n0.395219 0.623212 0.002960 O\n0.918058 0.824199 0.245757 O\n0.428358 0.871569 0.163818 O\n0.218579 0.561402 0.792750 O\n0.104781 0.623212 0.502960 O\n0.469095 0.474735 0.712679 O\n0.969095 0.525265 0.787321 O\n0.281421 0.561402 0.292750 O\n0.718579 0.438598 0.707250 O\n0.030905 0.474735 0.212679 O\n0.530905 0.525265 0.287321 O\n0.895219 0.376788 0.497040 O\n0.781421 0.438598 0.207250 O\n0.571642 0.128431 0.836182 O\n0.081942 0.175801 0.754243 O\n0.604781 0.376788 0.997040 O\n0.619583 0.179544 0.518184 O\n0.794021 0.011396 0.759760 O\n0.928358 0.128431 0.336182 O\n0.418058 0.175801 0.254243 O\n0.880417 0.179544 0.018184 O\n0.705979 0.011396 0.259760 O\n",
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{
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{
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{
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"structure_string": "Na8 Zn8 Se12\n1.0\n6.878322 7.797554 0.000000\n-6.878322 7.797554 0.000000\n0.000000 3.229345 6.341033\nNa Zn Se\n8 8 12\ndirect\n0.430460 0.569540 0.750000 Na\n0.569540 0.430460 0.250000 Na\n0.721757 0.278243 0.750000 Na\n0.278243 0.721757 0.250000 Na\n0.809576 0.979446 0.636908 Na\n0.020554 0.190424 0.863092 Na\n0.190424 0.020554 0.363092 Na\n0.979446 0.809576 0.136908 Na\n0.364148 0.210393 0.796801 Zn\n0.789607 0.635852 0.703199 Zn\n0.635852 0.789607 0.203199 Zn\n0.210393 0.364148 0.296801 Zn\n0.079821 0.548278 0.762372 Zn\n0.451722 0.920179 0.737628 Zn\n0.920179 0.451722 0.237628 Zn\n0.548278 0.079821 0.262372 Zn\n0.276048 0.425174 0.567756 Se\n0.574826 0.723952 0.932244 Se\n0.723952 0.574826 0.432244 Se\n0.425174 0.276048 0.067756 Se\n0.581742 0.146316 0.550817 Se\n0.853684 0.418258 0.949183 Se\n0.418258 0.853684 0.449183 Se\n0.146316 0.581742 0.050817 Se\n0.003177 0.768825 0.555028 Se\n0.231175 0.996823 0.944972 Se\n0.996823 0.231175 0.444972 Se\n0.768825 0.003177 0.055028 Se\n",
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{
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O\n0.354193 0.244013 0.385018 O\n0.975681 0.249699 0.959070 O\n0.524319 0.749700 0.459070 O\n0.024319 0.750301 0.040930 O\n0.475681 0.250300 0.540930 O\n0.948772 0.248576 0.681169 O\n0.551228 0.748576 0.181169 O\n0.051228 0.751424 0.318831 O\n0.448772 0.251424 0.818831 O\n0.131093 0.341601 0.820511 O\n0.368907 0.841601 0.320511 O\n0.868907 0.658399 0.179489 O\n0.631093 0.158399 0.679489 O\n0.127733 0.150937 0.821848 O\n0.372268 0.650937 0.321849 O\n0.872267 0.849063 0.178152 O\n0.627732 0.349063 0.678151 O\n0.734087 0.121003 0.277046 O\n0.765913 0.621003 0.777046 O\n0.265913 0.878997 0.722954 O\n0.234087 0.378997 0.222954 O\n0.703861 0.301678 0.325660 O\n0.796139 0.801678 0.825660 O\n0.296139 0.698322 0.674340 O\n0.203861 0.198322 0.174340 O\n0.933324 0.012968 0.108790 O\n0.566676 0.512968 0.608790 O\n0.066676 0.987032 0.891210 O\n0.433324 0.487032 0.391210 O\n0.024433 0.224080 0.344181 O\n0.475567 0.724080 0.844181 O\n0.975567 0.775920 0.655819 O\n0.524433 0.275920 0.155819 O\n0.605611 0.486635 0.218570 O\n0.894389 0.986635 0.718570 O\n0.394389 0.513365 0.781430 O\n0.105611 0.013365 0.281430 O\n0.370799 0.357863 0.017375 O\n0.129202 0.857863 0.517375 O\n0.629201 0.642137 0.982625 O\n0.870798 0.142137 0.482625 O\n0.352341 0.128251 0.019025 O\n0.147658 0.628251 0.519024 O\n0.647659 0.871749 0.980975 O\n0.852342 0.371749 0.480976 O\n0.918844 0.496107 0.106511 O\n0.581155 0.996107 0.606511 O\n0.081156 0.503893 0.893489 O\n0.418845 0.003893 0.393489 O\n0.990182 0.432011 0.311636 O\n0.509818 0.932011 0.811636 O\n0.009819 0.567989 0.688364 O\n0.490182 0.067989 0.188364 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 1.800021990506561,
"density_atomic": 0.10215982891169935,
"volume": 2075.179669527831,
"volume_molar": 5.894822675559849,
"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1217.42687218,
"energy_per_atom": -5.742579585754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.97087218,
"band_gap": 4.9619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.710000Z",
"spacegroup": 14
}
]
}