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{
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{
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"structure_string": "Cr24 P11 C1\n1.0\n0.000000 0.000000 -3.177376\n-3.098717 -5.367135 0.000000\n-18.588547 10.732102 0.000000\nCr P C\n24 11 1\ndirect\n0.500000 0.099675 0.250000 Cr\n0.500000 0.598315 0.500105 Cr\n0.500000 0.113478 0.750000 Cr\n0.500000 0.598315 0.999895 Cr\n0.500000 0.200270 0.099764 Cr\n0.500000 0.700406 0.350131 Cr\n0.500000 0.207904 0.603448 Cr\n0.500000 0.683611 0.843041 Cr\n0.500000 0.700406 0.149869 Cr\n0.500000 0.200270 0.400236 Cr\n0.500000 0.683611 0.656959 Cr\n0.500000 0.207904 0.896552 Cr\n0.000000 0.258769 0.998648 Cr\n0.000000 0.758356 0.250000 Cr\n0.000000 0.258769 0.501352 Cr\n0.000000 0.736690 0.750000 Cr\n0.000000 0.370646 0.185309 Cr\n0.000000 0.871188 0.435967 Cr\n0.000000 0.383026 0.692677 Cr\n0.000000 0.869926 0.932673 Cr\n0.000000 0.871188 0.064033 Cr\n0.000000 0.370646 0.314691 Cr\n0.000000 0.869926 0.567327 Cr\n0.000000 0.383026 0.807323 Cr\n0.000000 0.999707 0.166635 P\n0.000000 0.499486 0.416863 P\n0.000000 0.999628 0.668744 P\n0.000000 0.502028 0.914515 P\n0.000000 0.499486 0.083137 P\n0.000000 0.999707 0.333365 P\n0.000000 0.502028 0.585485 P\n0.000000 0.999628 0.831256 P\n0.500000 0.998687 0.998236 P\n0.500000 0.500062 0.250000 P\n0.500000 0.998687 0.501764 P\n0.500000 0.504145 0.750000 C\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cr",
"P",
"C"
],
"chemical_system": "C-Cr-P",
"density": 6.288460365100796,
"density_atomic": 0.08517402889964205,
"volume": 422.6640498879969,
"volume_molar": 7.070395562825498,
"formula_full": "Cr24 P11 C1",
"formula_reduced": "Cr24P11C",
"formula_anonymous": "AB11C24",
"energy": -312.22576194,
"energy_per_atom": -8.672937831666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.22576194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.3054339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.347000Z",
"spacegroup": 25
},
{
"id": "mp-1227222",
"created_at": "2022-09-04T14:41:16.573226Z",
"structure_string": "Cr23 Ga26 Fe3\n1.0\n6.352924 3.660771 2.625724\n-6.335380 3.661315 2.582706\n0.036021 -7.321865 10.416596\nCr Ga Fe\n23 26 3\ndirect\n0.403480 0.750134 0.403791 Cr\n0.905699 0.249298 0.900783 Cr\n0.738959 0.398002 0.403672 Cr\n0.234860 0.900911 0.900809 Cr\n0.734966 0.728555 0.071438 Cr\n0.232550 0.228147 0.574524 Cr\n0.100413 0.759338 0.100225 Cr\n0.601750 0.260799 0.599792 Cr\n0.755793 0.095781 0.097146 Cr\n0.258801 0.598465 0.596575 Cr\n0.767109 0.767019 0.427954 Cr\n0.270592 0.269381 0.929844 Cr\n0.244275 0.243487 0.244317 Cr\n0.749149 0.746108 0.746019 Cr\n0.016844 0.019009 0.803274 Cr\n0.411019 0.195640 0.410705 Cr\n0.908291 0.694183 0.911484 Cr\n0.305953 0.087727 0.088444 Cr\n0.803886 0.586957 0.588142 Cr\n0.981274 0.979512 0.197763 Cr\n0.482234 0.481780 0.695996 Cr\n0.091423 0.305878 0.089805 Cr\n0.589465 0.803298 0.589663 Cr\n0.272816 0.918642 0.272724 Ga\n0.770819 0.419156 0.772473 Ga\n0.921034 0.274251 0.273348 Ga\n0.421812 0.773802 0.774043 Ga\n0.449985 0.450595 0.097938 Ga\n0.947245 0.948443 0.595118 Ga\n0.231173 0.576718 0.231874 Ga\n0.724646 0.076164 0.730606 Ga\n0.579225 0.233530 0.227157 Ga\n0.079204 0.726850 0.726450 Ga\n0.051412 0.058165 0.403156 Ga\n0.551054 0.558001 0.903295 Ga\n0.057821 0.666407 0.441957 Ga\n0.558301 0.165841 0.942498 Ga\n0.855113 0.633455 0.251391 Ga\n0.363226 0.136859 0.750711 Ga\n0.830927 0.442606 0.057726 Ga\n0.331064 0.943733 0.557275 Ga\n0.447195 0.830894 0.053916 Ga\n0.949544 0.331441 0.553608 Ga\n0.634511 0.858766 0.250402 Ga\n0.137762 0.364961 0.749833 Ga\n0.670205 0.056450 0.444051 Ga\n0.170014 0.557969 0.943732 Ga\n0.996639 0.001309 0.000128 Ga\n0.496787 0.500771 0.497592 Ga\n0.198654 0.413143 0.409879 Fe\n0.697173 0.911989 0.911274 Fe\n0.515855 0.519678 0.303679 Fe\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Fe"
],
"chemical_system": "Cr-Fe-Ga",
"density": 7.26679859417928,
"density_atomic": 0.07164462398833626,
"volume": 725.8046327169725,
"volume_molar": 8.405572427849442,
"formula_full": "Cr23 Ga26 Fe3",
"formula_reduced": "Cr23Ga26Fe3",
"formula_anonymous": "A3B23C26",
"energy": -326.52944823,
"energy_per_atom": -6.2794124659615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.52944823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0536158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.358000Z",
"spacegroup": 1
}
]
}