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{
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{
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{
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{
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"structure_string": "Na1 Pm1 Au2\n1.0\n0.000000 3.597615 3.597615\n3.597615 0.000000 3.597615\n3.597615 3.597615 0.000000\nNa Pm Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pm\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1224966",
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"structure_string": "Fe1 Co1 Se2\n1.0\n1.790340 -3.100961 0.000000\n1.790340 3.100961 0.000000\n0.000000 0.000000 5.237414\nFe Co Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.247899 Se\n0.666667 0.333333 0.752101 Se\n",
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"volume": 58.153883157634624,
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{
"id": "mp-1221321",
"created_at": "2022-09-04T14:39:39.757700Z",
"structure_string": "Na6 Sr3 Si6 O18\n1.0\n5.456590 5.517332 0.000000\n-5.456590 5.517332 0.000000\n0.000000 0.301111 7.751071\nNa Sr Si O\n6 3 6 18\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.252535 0.252535 0.267588 Na\n0.747465 0.747465 0.732412 Na\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.260038 0.712034 0.711606 Si\n0.713588 0.713588 0.263634 Si\n0.712034 0.260038 0.711606 Si\n0.739962 0.287966 0.288394 Si\n0.286412 0.286412 0.736366 Si\n0.287966 0.739962 0.288394 Si\n0.076404 0.773990 0.792751 O\n0.782426 0.782426 0.074856 O\n0.773990 0.076404 0.792751 O\n0.923596 0.226010 0.207249 O\n0.217574 0.217574 0.925144 O\n0.226010 0.923596 0.207249 O\n0.253296 0.746704 0.500000 O\n0.746416 0.501160 0.252732 O\n0.498840 0.253584 0.747268 O\n0.253584 0.498840 0.747268 O\n0.501160 0.746416 0.252732 O\n0.746704 0.253296 0.500000 O\n0.437470 0.786390 0.783494 O\n0.788383 0.788383 0.436809 O\n0.786390 0.437470 0.783494 O\n0.562530 0.213610 0.216506 O\n0.211617 0.211617 0.563191 O\n0.213610 0.562530 0.216506 O\n",
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{
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"structure_string": "Mg4 B28\n1.0\n-2.986994 4.056057 5.233695\n2.986994 -4.056057 5.233695\n2.986994 4.056057 -5.233695\nMg B\n4 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.386153 0.250000 0.136153 Mg\n0.613847 0.750000 0.863847 Mg\n0.243992 0.359055 0.884937 B\n0.377484 0.675706 0.208879 B\n0.377484 0.168605 0.701778 B\n0.758618 0.082228 0.676390 B\n0.358204 0.833926 0.524278 B\n0.599666 0.781022 0.507772 B\n0.599666 0.091894 0.818644 B\n0.905838 0.582228 0.323610 B\n0.025882 0.140945 0.884937 B\n0.190351 0.666074 0.524278 B\n0.033173 0.331395 0.208879 B\n0.033173 0.824294 0.701778 B\n0.773250 0.281022 0.181356 B\n0.773250 0.591894 0.492228 B\n0.226750 0.408106 0.507772 B\n0.226750 0.718978 0.818644 B\n0.966827 0.175706 0.298222 B\n0.966827 0.668605 0.791121 B\n0.809649 0.333926 0.475722 B\n0.974118 0.859055 0.115063 B\n0.094162 0.417772 0.676390 B\n0.400334 0.908106 0.181356 B\n0.400334 0.218978 0.492228 B\n0.641796 0.166074 0.475722 B\n0.241382 0.917772 0.323610 B\n0.622516 0.831395 0.298222 B\n0.622516 0.324294 0.791121 B\n0.756008 0.640945 0.115063 B\n",
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{
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"structure_string": "Cu8 H12 Cl4 O12\n1.0\n6.087343 0.000000 -1.065681\n0.000000 6.843541 0.000000\n-0.006750 0.000000 9.191377\nCu H Cl O\n8 12 4 12\ndirect\n0.259563 0.265370 0.248727 Cu\n0.759563 0.234630 0.748727 Cu\n0.740437 0.734630 0.751273 Cu\n0.240437 0.765370 0.251273 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.778274 0.184105 0.477374 H\n0.278274 0.315895 0.977374 H\n0.221726 0.815895 0.522626 H\n0.721726 0.684105 0.022626 H\n0.737453 0.792305 0.471353 H\n0.237453 0.707695 0.971353 H\n0.262547 0.207695 0.528647 H\n0.762547 0.292305 0.028647 H\n0.944338 0.020877 0.269155 H\n0.444338 0.479123 0.769155 H\n0.055662 0.979123 0.730845 H\n0.555662 0.520877 0.230845 H\n0.875939 0.494826 0.187183 Cl\n0.375939 0.005174 0.687183 Cl\n0.124061 0.505174 0.812817 Cl\n0.624061 0.994826 0.312817 Cl\n0.421330 0.519233 0.276683 O\n0.921330 0.980767 0.776683 O\n0.578670 0.480767 0.723317 O\n0.078670 0.019233 0.223317 O\n0.238898 0.321939 0.460275 O\n0.738898 0.178061 0.960275 O\n0.761102 0.678061 0.539725 O\n0.261102 0.821939 0.039725 O\n0.188904 0.708538 0.450234 O\n0.688904 0.791462 0.950234 O\n0.811096 0.291462 0.549766 O\n0.311096 0.208538 0.049766 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"Cl",
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],
"chemical_system": "Cl-Cu-H-O",
"density": 3.705184926374472,
"density_atomic": 0.09403057952745432,
"volume": 382.854175534343,
"volume_molar": 6.404449265615449,
"formula_full": "Cu8 H12 Cl4 O12",
"formula_reduced": "Cu2H3ClO3",
"formula_anonymous": "AB2C3D3",
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"energy_per_atom": -4.965478431944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.05722355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.001000Z",
"spacegroup": 14
},
{
"id": "mp-1211142",
"created_at": "2022-09-04T14:39:39.315301Z",
"structure_string": "Li15 I3 O18\n1.0\n2.587609 -4.481871 0.000000\n2.587609 4.481871 0.000000\n0.000000 0.000000 14.502308\nLi I O\n15 3 18\ndirect\n0.556186 0.778093 0.000000 Li\n0.221907 0.778093 0.333333 Li\n0.221907 0.443814 0.666667 Li\n0.889100 0.444550 0.500000 Li\n0.555450 0.444550 0.833333 Li\n0.555450 0.110900 0.166667 Li\n0.549766 0.774883 0.500000 Li\n0.225117 0.774883 0.833333 Li\n0.225117 0.450234 0.166667 Li\n0.888889 0.444445 0.000000 Li\n0.555555 0.444445 0.333333 Li\n0.555555 0.111111 0.666667 Li\n0.227696 0.113848 0.500000 Li\n0.886152 0.113848 0.833333 Li\n0.886152 0.772304 0.166667 Li\n0.221848 0.110924 0.000000 I\n0.889076 0.110924 0.333333 I\n0.889076 0.778152 0.666667 I\n0.223412 0.411887 0.922686 O\n0.588113 0.811525 0.256019 O\n0.223412 0.811525 0.077314 O\n0.188475 0.776588 0.589352 O\n0.588113 0.776588 0.743981 O\n0.188475 0.411887 0.410648 O\n0.922357 0.112448 0.074988 O\n0.887552 0.809908 0.408321 O\n0.922357 0.809908 0.925012 O\n0.190092 0.077643 0.741654 O\n0.887552 0.077643 0.591679 O\n0.190092 0.112448 0.258346 O\n0.521941 0.111199 0.923177 O\n0.888801 0.410741 0.256511 O\n0.521941 0.410741 0.076823 O\n0.589259 0.478059 0.589844 O\n0.888801 0.478059 0.743489 O\n0.589259 0.111199 0.410156 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.8150565674261916,
"density_atomic": 0.1070230627788531,
"volume": 336.3760956307944,
"volume_molar": 5.626956100521848,
"formula_full": "Li15 I3 O18",
"formula_reduced": "Li5IO6",
"formula_anonymous": "AB5C6",
"energy": -191.08380524,
"energy_per_atom": -5.307883478888889,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -178.71780524,
"band_gap": 2.5907,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.698000Z",
"spacegroup": 151
}
]
}