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{
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{
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{
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{
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"structure_string": "Ga20\n1.0\n5.326874 -6.851617 0.000000\n5.326874 6.851617 0.000000\n0.000000 0.000000 5.275632\nGa\n20\ndirect\n0.328379 0.226486 0.750000 Ga\n0.606967 0.393033 0.497386 Ga\n0.671621 0.773514 0.250000 Ga\n0.911665 0.633188 0.250000 Ga\n0.331826 0.919343 0.750000 Ga\n0.668174 0.080657 0.250000 Ga\n0.080657 0.668174 0.750000 Ga\n0.000528 0.999472 0.750000 Ga\n0.088335 0.366812 0.750000 Ga\n0.366812 0.088335 0.250000 Ga\n0.606967 0.393033 0.002614 Ga\n0.214029 0.785971 0.250000 Ga\n0.226486 0.328379 0.250000 Ga\n0.785971 0.214029 0.750000 Ga\n0.393033 0.606967 0.997386 Ga\n0.919343 0.331826 0.250000 Ga\n0.999472 0.000528 0.250000 Ga\n0.773514 0.671621 0.750000 Ga\n0.393033 0.606967 0.502614 Ga\n0.633188 0.911665 0.750000 Ga\n",
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{
"id": "mp-140",
"created_at": "2022-09-04T14:40:30.112435Z",
"structure_string": "Ga1\n1.0\n-1.398783 1.398783 2.431817\n1.398783 -1.398783 2.431817\n1.398783 1.398783 -2.431817\nGa\n1\ndirect\n0.000000 0.000000 0.000000 Ga\n",
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},
{
"id": "mp-569007",
"created_at": "2022-09-04T14:43:19.627425Z",
"structure_string": "Ga22\n1.0\n6.388047 -4.571290 0.000000\n6.388047 4.571290 0.000000\n3.116829 0.000000 7.210355\nGa\n22\ndirect\n0.320095 0.625782 0.320095 Ga\n0.679905 0.374218 0.679905 Ga\n0.280549 0.977921 0.280549 Ga\n0.096546 0.615197 0.096546 Ga\n0.719451 0.022079 0.719451 Ga\n0.903454 0.384803 0.903454 Ga\n0.320095 0.320095 0.625782 Ga\n0.374218 0.679905 0.679905 Ga\n0.022079 0.719451 0.719451 Ga\n0.615197 0.096546 0.096546 Ga\n0.903454 0.903454 0.384803 Ga\n0.679905 0.679905 0.374218 Ga\n0.500000 0.000000 0.500000 Ga\n0.625782 0.320095 0.320095 Ga\n0.977921 0.280549 0.280549 Ga\n0.719451 0.719451 0.022079 Ga\n0.500000 0.500000 0.000000 Ga\n0.096546 0.096546 0.615197 Ga\n0.384803 0.903454 0.903454 Ga\n0.000000 0.000000 0.000000 Ga\n0.280549 0.280549 0.977921 Ga\n0.000000 0.500000 0.500000 Ga\n",
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"elements": [
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},
{
"id": "mp-569423",
"created_at": "2022-09-04T14:44:25.283106Z",
"structure_string": "Ga6\n1.0\n-3.044339 3.044339 3.044339\n3.044339 -3.044339 3.044339\n3.044339 3.044339 -3.044339\nGa\n6\ndirect\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.250000 0.625000 0.375000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.125000 0.750000 0.875000 Ga\n",
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},
{
"id": "mp-1067880",
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"structure_string": "Ga4\n1.0\n2.338073 -3.916018 0.000000\n2.338073 3.916018 0.000000\n0.000000 0.000000 4.608197\nGa\n4\ndirect\n0.335333 0.011562 0.250000 Ga\n0.988438 0.664667 0.750000 Ga\n0.664667 0.988438 0.750000 Ga\n0.011562 0.335333 0.250000 Ga\n",
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{
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"structure_string": "Fe2\n1.0\n2.188900 0.338815 -0.981869\n-0.800792 2.065459 -0.981202\n1.069631 1.855593 3.028954\nFe\n2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-568345",
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"structure_string": "Fe1\n1.0\n2.375663 0.000000 0.000000\n0.000000 2.375663 0.000000\n0.000000 0.000000 2.375663\nFe\n1\ndirect\n0.500000 0.500000 0.500000 Fe\n",
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{
"id": "mp-1245108",
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"structure_string": "Fe100\n1.0\n10.405638 0.047555 -0.110238\n0.044125 10.706984 0.183230\n-0.107483 0.189424 10.453722\nFe\n100\ndirect\n0.567781 0.461286 0.603950 Fe\n0.821536 0.247467 0.372452 Fe\n0.852598 0.822227 0.738120 Fe\n0.169268 0.655136 0.960521 Fe\n0.784930 0.192604 0.583042 Fe\n0.701780 0.767452 0.121921 Fe\n0.389336 0.447863 0.737528 Fe\n0.005843 0.480840 0.776838 Fe\n0.970474 0.350322 0.544878 Fe\n0.035037 0.285871 0.961872 Fe\n0.213263 0.422299 0.896792 Fe\n0.146441 0.100203 0.085120 Fe\n0.905459 0.248661 0.767064 Fe\n0.033310 0.071997 0.873410 Fe\n0.127892 0.618850 0.239258 Fe\n0.410993 0.542599 0.946840 Fe\n0.416493 0.171781 0.483713 Fe\n0.088448 0.832294 0.827977 Fe\n0.805615 0.173946 0.959576 Fe\n0.567580 0.990300 0.217917 Fe\n0.596353 0.660055 0.505777 Fe\n0.389127 0.976653 0.617121 Fe\n0.276858 0.500190 0.120583 Fe\n0.500982 0.210051 0.277421 Fe\n0.186191 0.005161 0.475483 Fe\n0.645086 0.033834 0.873418 Fe\n0.387549 0.785466 0.483820 Fe\n0.603507 0.286860 0.477774 Fe\n0.822959 0.042891 0.761049 Fe\n0.907512 0.902240 0.200198 Fe\n0.934780 0.114367 0.148778 Fe\n0.332930 0.357608 0.296611 Fe\n0.042868 0.209335 0.352023 Fe\n0.446553 0.314061 0.908417 Fe\n0.247490 0.815110 0.310962 Fe\n0.737443 0.867605 0.333521 Fe\n0.372380 0.387024 0.506270 Fe\n0.874585 0.323121 0.125569 Fe\n0.687779 0.389853 0.249257 Fe\n0.965943 0.574161 0.469061 Fe\n0.025641 0.812735 0.397888 Fe\n0.245494 0.950157 0.957674 Fe\n0.420546 0.988258 0.385122 Fe\n0.572483 0.872629 0.728206 Fe\n0.006203 0.124577 0.595512 Fe\n0.539216 0.596430 0.147528 Fe\n0.911262 0.667947 0.921723 Fe\n0.913873 0.904358 0.966488 Fe\n0.350036 0.603144 0.322633 Fe\n0.601792 0.455946 0.820371 Fe\n0.322446 0.245040 0.101241 Fe\n0.260865 0.147406 0.303573 Fe\n0.643417 0.243231 0.785679 Fe\n0.833799 0.426036 0.904930 Fe\n0.658683 0.347635 0.020263 Fe\n0.244861 0.630193 0.749796 Fe\n0.929325 0.449523 0.293318 Fe\n0.148794 0.436288 0.386344 Fe\n0.100570 0.988602 0.270445 Fe\n0.772862 0.393886 0.681428 Fe\n0.676656 0.604173 0.938632 Fe\n0.508084 0.784658 0.280209 Fe\n0.712127 0.819149 0.900556 Fe\n0.712321 0.172015 0.189515 Fe\n0.333476 0.735460 0.106445 Fe\n0.022230 0.506259 0.053572 Fe\n0.720359 0.621200 0.312070 Fe\n0.375923 0.590346 0.565148 Fe\n0.526917 0.478913 0.364838 Fe\n0.586679 0.881815 0.503075 Fe\n0.657545 0.080897 0.404023 Fe\n0.017084 0.682020 0.661106 Fe\n0.811117 0.739990 0.515962 Fe\n0.347591 0.822825 0.815258 Fe\n0.581629 0.089170 0.632887 Fe\n0.213431 0.818142 0.619670 Fe\n0.732134 0.984371 0.076596 Fe\n0.507430 0.729220 0.959269 Fe\n0.762209 0.614188 0.707250 Fe\n0.124025 0.268484 0.735300 Fe\n0.330285 0.971784 0.172717 Fe\n0.199718 0.235484 0.520046 Fe\n0.902859 0.028452 0.392534 Fe\n0.480330 0.394615 0.130763 Fe\n0.199724 0.032241 0.723477 Fe\n0.489599 0.920636 0.011505 Fe\n0.779448 0.964555 0.566165 Fe\n0.916461 0.687598 0.214644 Fe\n0.531234 0.147723 0.038824 Fe\n0.178563 0.650727 0.476062 Fe\n0.101594 0.825169 0.106866 Fe\n0.364109 0.232637 0.694368 Fe\n0.759712 0.467768 0.469509 Fe\n0.253753 0.180205 0.901113 Fe\n0.431806 0.059378 0.832784 Fe\n0.172311 0.460568 0.617059 Fe\n0.120773 0.330606 0.175994 Fe\n0.788002 0.535131 0.107742 Fe\n0.506368 0.657324 0.740024 Fe\n0.004164 0.909981 0.602834 Fe\n",
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{
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{
"id": "mp-1194030",
"created_at": "2022-09-04T14:40:34.012404Z",
"structure_string": "Fe28\n1.0\n8.617901 0.000000 0.000000\n0.000000 8.617901 0.000000\n0.000000 0.000000 4.574472\nFe\n28\ndirect\n0.904908 0.095092 0.500000 Fe\n0.095092 0.904908 0.500000 Fe\n0.404908 0.404908 0.000000 Fe\n0.595092 0.595092 0.000000 Fe\n0.980907 0.366757 0.500000 Fe\n0.019093 0.633243 0.500000 Fe\n0.480907 0.133243 0.000000 Fe\n0.519093 0.866757 0.000000 Fe\n0.366757 0.980907 0.500000 Fe\n0.633243 0.019093 0.500000 Fe\n0.133243 0.480907 0.000000 Fe\n0.866757 0.519093 0.000000 Fe\n0.270736 0.468578 0.500000 Fe\n0.729264 0.531422 0.500000 Fe\n0.770736 0.031422 0.000000 Fe\n0.229264 0.968578 0.000000 Fe\n0.468578 0.270736 0.500000 Fe\n0.531422 0.729264 0.500000 Fe\n0.031422 0.770736 0.000000 Fe\n0.968578 0.229264 0.000000 Fe\n0.715388 0.284612 0.245616 Fe\n0.284612 0.715388 0.245616 Fe\n0.215388 0.215388 0.745616 Fe\n0.784612 0.784612 0.745616 Fe\n0.284612 0.715388 0.754384 Fe\n0.715388 0.284612 0.754384 Fe\n0.784612 0.784612 0.254384 Fe\n0.215388 0.215388 0.254384 Fe\n",
"nsites": 28,
"nelements": 1,
"elements": [
"Fe"
],
"chemical_system": "Fe",
"density": 7.642711200614063,
"density_atomic": 0.08241647892207345,
"volume": 339.7378821106226,
"volume_molar": 7.306961955623054,
"formula_full": "Fe28",
"formula_reduced": "Fe",
"formula_anonymous": "A",
"energy": -232.25250972,
"energy_per_atom": -8.29473249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.25250972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.5546786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.414000Z",
"spacegroup": 136
}
]
}