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{
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{
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{
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{
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"structure_string": "Cr2 Ni3 Sb1 P6 O24\n1.0\n7.219649 -4.326630 0.000000\n7.219649 4.326630 0.000000\n4.626763 0.000000 7.031083\nCr Ni Sb P O\n2 3 1 6 24\ndirect\n0.994652 0.994652 0.994652 Cr\n0.500192 0.500192 0.500192 Cr\n0.854855 0.854855 0.854855 Ni\n0.643788 0.643788 0.643788 Ni\n0.357544 0.357544 0.357544 Ni\n0.143997 0.143997 0.143997 Sb\n0.255269 0.551658 0.949329 P\n0.744012 0.458236 0.050042 P\n0.458236 0.050042 0.744012 P\n0.050042 0.744012 0.458236 P\n0.949329 0.255269 0.551658 P\n0.551658 0.949329 0.255269 P\n0.897962 0.679072 0.485874 O\n0.679072 0.485874 0.897962 O\n0.935873 0.096226 0.749590 O\n0.485874 0.897962 0.679072 O\n0.988737 0.178748 0.392723 O\n0.747420 0.402070 0.561539 O\n0.749590 0.935873 0.096226 O\n0.561539 0.747420 0.402070 O\n0.824863 0.603104 0.011487 O\n0.402070 0.561539 0.747420 O\n0.908443 0.245797 0.064740 O\n0.603104 0.011487 0.824863 O\n0.392723 0.988737 0.178748 O\n0.096226 0.749590 0.935873 O\n0.599732 0.432696 0.255160 O\n0.178748 0.392723 0.988737 O\n0.432696 0.255160 0.599732 O\n0.245797 0.064740 0.908443 O\n0.255160 0.599732 0.432696 O\n0.011487 0.824863 0.603104 O\n0.504353 0.104070 0.326147 O\n0.064740 0.908443 0.245797 O\n0.326147 0.504353 0.104070 O\n0.104070 0.326147 0.504353 O\n",
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{
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"structure_string": "Cr2 Ni3 B6\n1.0\n1.479302 -10.064490 0.000000\n1.479302 10.064490 0.000000\n0.000000 0.000000 2.942057\nCr Ni B\n2 3 6\ndirect\n0.000526 0.999474 0.000000 Cr\n0.384113 0.615887 0.000000 Cr\n0.618092 0.381908 0.000000 Ni\n0.194571 0.805429 0.500000 Ni\n0.801836 0.198164 0.500000 Ni\n0.457909 0.542091 0.500000 B\n0.543715 0.456285 0.500000 B\n0.275315 0.724685 0.000000 B\n0.724690 0.275310 0.000000 B\n0.089099 0.910901 0.500000 B\n0.910134 0.089866 0.500000 B\n",
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{
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"structure_string": "Cr2 Ni2 P4 O16\n1.0\n5.807556 0.000000 0.000000\n0.000000 4.794263 0.000000\n0.000000 0.176908 9.959034\nCr Ni P O\n2 2 4 16\ndirect\n0.750000 0.467562 0.776358 Cr\n0.250000 0.532438 0.223642 Cr\n0.250000 0.940723 0.723070 Ni\n0.750000 0.059277 0.276930 Ni\n0.250000 0.415452 0.907114 P\n0.750000 0.905917 0.597634 P\n0.250000 0.094083 0.402366 P\n0.750000 0.584548 0.092886 P\n0.750000 0.676488 0.944527 O\n0.250000 0.730895 0.893243 O\n0.039699 0.279449 0.832752 O\n0.460301 0.279449 0.832752 O\n0.951557 0.744879 0.673448 O\n0.548443 0.744879 0.673448 O\n0.750000 0.218049 0.624431 O\n0.250000 0.149605 0.550793 O\n0.750000 0.850395 0.449207 O\n0.250000 0.781951 0.375569 O\n0.048443 0.255121 0.326552 O\n0.451557 0.255121 0.326552 O\n0.539699 0.720551 0.167248 O\n0.960301 0.720551 0.167248 O\n0.750000 0.269105 0.106757 O\n0.250000 0.323512 0.055473 O\n",
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{
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{
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"id": "mp-1025151",
"created_at": "2022-09-04T14:47:41.071347Z",
"structure_string": "Cr2 Ni1 Se4\n1.0\n1.803506 6.334769 0.000000\n-1.803506 6.334769 0.000000\n0.000000 2.902508 5.584557\nCr Ni Se\n2 1 4\ndirect\n0.740037 0.740037 0.280978 Cr\n0.259963 0.259963 0.719022 Cr\n0.000000 0.000000 0.000000 Ni\n0.883628 0.883628 0.448345 Se\n0.116372 0.116372 0.551655 Se\n0.632130 0.632130 0.025209 Se\n0.367870 0.367870 0.974791 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"Se"
],
"chemical_system": "Cr-Ni-Se",
"density": 6.227119155361774,
"density_atomic": 0.054856859626921155,
"volume": 127.6048254968779,
"volume_molar": 10.977917439963367,
"formula_full": "Cr2 Ni1 Se4",
"formula_reduced": "Cr2NiSe4",
"formula_anonymous": "AB2C4",
"energy": -43.95584124,
"energy_per_atom": -6.2794058914285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.06784124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4777812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.917000Z",
"spacegroup": 12
}
]
}