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{
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{
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{
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"structure_string": "Na24 Pr8 P16 O64\n1.0\n5.409742 0.000000 0.000000\n0.000000 14.107239 0.000000\n0.000000 0.000000 18.877794\nNa Pr P O\n24 8 16 64\ndirect\n0.016200 0.783702 0.506877 Na\n0.983800 0.216298 0.006877 Na\n0.983800 0.283702 0.506877 Na\n0.016200 0.716298 0.006877 Na\n0.011510 0.047894 0.852059 Na\n0.988490 0.952106 0.352059 Na\n0.988490 0.547894 0.852059 Na\n0.011510 0.452106 0.352059 Na\n0.009003 0.137924 0.671487 Na\n0.990997 0.862076 0.171487 Na\n0.990997 0.637924 0.671487 Na\n0.009003 0.362076 0.171487 Na\n0.525138 0.202699 0.768587 Na\n0.474862 0.797301 0.268587 Na\n0.474862 0.702699 0.768587 Na\n0.525138 0.297301 0.268587 Na\n0.460286 0.032362 0.612027 Na\n0.539714 0.967638 0.112027 Na\n0.539714 0.532362 0.612027 Na\n0.460286 0.467638 0.112027 Na\n0.502301 0.114858 0.949756 Na\n0.497699 0.885142 0.449756 Na\n0.497699 0.614858 0.949756 Na\n0.502301 0.385142 0.449756 Na\n0.070243 0.386092 0.697744 Pr\n0.929757 0.613908 0.197744 Pr\n0.929757 0.886092 0.697744 Pr\n0.070243 0.113908 0.197744 Pr\n0.443771 0.364652 0.925179 Pr\n0.556229 0.635348 0.425179 Pr\n0.556229 0.864652 0.925179 Pr\n0.443771 0.135348 0.425179 Pr\n0.031061 0.524762 0.519614 P\n0.968939 0.475238 0.019614 P\n0.968939 0.024762 0.519614 P\n0.031061 0.975238 0.019614 P\n0.013401 0.770732 0.847001 P\n0.986599 0.229268 0.347001 P\n0.986599 0.270732 0.847001 P\n0.013401 0.729268 0.347001 P\n0.525150 0.480039 0.775953 P\n0.474850 0.519961 0.275953 P\n0.474850 0.980039 0.775953 P\n0.525150 0.019961 0.275953 P\n0.539325 0.273569 0.603294 P\n0.460675 0.726431 0.103294 P\n0.460675 0.773569 0.603294 P\n0.539325 0.226431 0.103294 P\n0.415980 0.195884 0.648685 O\n0.584020 0.804116 0.148685 O\n0.584020 0.695884 0.648685 O\n0.415980 0.304116 0.148685 O\n0.307638 0.530422 0.737016 O\n0.692362 0.469578 0.237016 O\n0.692362 0.030422 0.737016 O\n0.307638 0.969578 0.237016 O\n0.099653 0.121531 0.505136 O\n0.900347 0.878469 0.005136 O\n0.900347 0.621531 0.505136 O\n0.099653 0.378469 0.005136 O\n0.198312 0.220364 0.888509 O\n0.801688 0.779636 0.388509 O\n0.801688 0.720364 0.888509 O\n0.198312 0.279636 0.388509 O\n0.313759 0.533451 0.502538 O\n0.686241 0.466549 0.002538 O\n0.686241 0.033451 0.502538 O\n0.313759 0.966549 0.002538 O\n0.089120 0.552999 0.973063 O\n0.910880 0.447001 0.473063 O\n0.910880 0.052999 0.973063 O\n0.089120 0.947001 0.473063 O\n0.227657 0.007374 0.739687 O\n0.772343 0.992626 0.239687 O\n0.772343 0.507374 0.739687 O\n0.227657 0.492626 0.239687 O\n0.405955 0.370236 0.615807 O\n0.594045 0.629764 0.115807 O\n0.594045 0.870236 0.615807 O\n0.405955 0.129764 0.115807 O\n0.479755 0.371145 0.773556 O\n0.520245 0.628855 0.273556 O\n0.520245 0.871145 0.773556 O\n0.479755 0.128855 0.273556 O\n0.033393 0.379372 0.849112 O\n0.966607 0.620628 0.349112 O\n0.966607 0.879372 0.849112 O\n0.033393 0.120628 0.349112 O\n0.180377 0.783076 0.623889 O\n0.819623 0.216924 0.123889 O\n0.819623 0.283076 0.623889 O\n0.180377 0.716924 0.123889 O\n0.010375 0.738056 0.768271 O\n0.989625 0.261944 0.268271 O\n0.989625 0.238056 0.768271 O\n0.010375 0.761944 0.268271 O\n0.470233 0.011634 0.854985 O\n0.529767 0.988366 0.354985 O\n0.529767 0.511634 0.854985 O\n0.470233 0.488366 0.354985 O\n0.004116 0.002373 0.599979 O\n0.995884 0.997627 0.099979 O\n0.995884 0.502373 0.599979 O\n0.004116 0.497627 0.099979 O\n0.735173 0.243686 0.881125 O\n0.264827 0.756314 0.381125 O\n0.264827 0.743686 0.881125 O\n0.735173 0.256314 0.381125 O\n0.527228 0.251001 0.522469 O\n0.472772 0.748999 0.022469 O\n0.472772 0.751001 0.522469 O\n0.527228 0.248999 0.022469 O\n",
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{
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"structure_string": "Zr3 Nb1 Zn8\n1.0\n8.592200 -2.604015 0.000000\n8.592200 2.604015 0.000000\n7.803009 0.000000 4.440704\nZr Nb Zn\n3 1 8\ndirect\n0.625029 0.625029 0.625029 Zr\n0.001592 0.001592 0.001592 Zr\n0.498677 0.498677 0.498677 Zr\n0.124990 0.124990 0.124990 Nb\n0.563256 0.064757 0.563256 Zn\n0.062700 0.558382 0.062700 Zn\n0.064757 0.563256 0.563256 Zn\n0.558382 0.062700 0.062700 Zn\n0.812082 0.812082 0.812082 Zn\n0.312580 0.312580 0.312580 Zn\n0.563256 0.563256 0.064757 Zn\n0.062700 0.062700 0.558382 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Zn"
],
"chemical_system": "Nb-Zn-Zr",
"density": 7.435949080586854,
"density_atomic": 0.06038812780588361,
"volume": 198.7145559235377,
"volume_molar": 9.972391890270297,
"formula_full": "Zr3 Nb1 Zn8",
"formula_reduced": "Zr3NbZn8",
"formula_anonymous": "AB3C8",
"energy": -48.86420853,
"energy_per_atom": -4.0720173775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.86420853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2945117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.283000Z",
"spacegroup": 160
},
{
"id": "mp-1207376",
"created_at": "2022-09-04T14:47:08.858130Z",
"structure_string": "Ho2 Fe1 Si2\n1.0\n2.781249 0.000000 0.000000\n0.000000 2.781249 0.000000\n0.000000 0.000000 13.567474\nHo Fe Si\n2 1 2\ndirect\n0.500000 0.500000 0.622783 Ho\n0.500000 0.500000 0.377217 Ho\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.163523 Si\n0.500000 0.500000 0.836477 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Si"
],
"chemical_system": "Fe-Ho-Si",
"density": 6.991516680319143,
"density_atomic": 0.04764214011100474,
"volume": 104.94910573601756,
"volume_molar": 12.640365747568422,
"formula_full": "Ho2 Fe1 Si2",
"formula_reduced": "Ho2FeSi2",
"formula_anonymous": "AB2C2",
"energy": -23.9050111,
"energy_per_atom": -4.7810022199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.0470111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1932591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.036000Z",
"spacegroup": 123
},
{
"id": "mp-1222945",
"created_at": "2022-09-04T14:47:11.584485Z",
"structure_string": "La1 Ce4\n1.0\n13.868906 -1.699051 0.000000\n13.868906 1.699051 0.000000\n13.660759 0.000000 2.935473\nLa Ce\n1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.598053 0.598053 0.598053 Ce\n0.199469 0.199469 0.199469 Ce\n0.800531 0.800531 0.800531 Ce\n0.401947 0.401947 0.401947 Ce\n",
"nsites": 5,
"nelements": 2,
"elements": [
"La",
"Ce"
],
"chemical_system": "Ce-La",
"density": 8.39458172856335,
"density_atomic": 0.03614209296854405,
"volume": 138.3428459539326,
"volume_molar": 16.662401829471573,
"formula_full": "La1 Ce4",
"formula_reduced": "LaCe4",
"formula_anonymous": "AB4",
"energy": -28.29090824,
"energy_per_atom": -5.658181648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.29090824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4671506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.887000Z",
"spacegroup": 166
}
]
}