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{
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{
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{
"id": "mp-1036804",
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"structure_string": "Mg30 Ti1 V1 O32\n1.0\n8.533371 0.000000 0.000000\n0.000000 8.533371 0.000000\n0.000000 0.000000 8.557714\nMg Ti V O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248882 0.248882 0.000000 Mg\n0.248882 0.751118 0.000000 Mg\n0.751118 0.248882 0.000000 Mg\n0.751118 0.751118 0.000000 Mg\n0.250127 0.250127 0.500000 Mg\n0.250127 0.749873 0.500000 Mg\n0.749873 0.250127 0.500000 Mg\n0.749873 0.749873 0.500000 Mg\n0.000000 0.250706 0.250825 Mg\n0.000000 0.749294 0.250825 Mg\n0.500000 0.250144 0.251072 Mg\n0.500000 0.749856 0.251072 Mg\n0.000000 0.250706 0.749175 Mg\n0.000000 0.749294 0.749175 Mg\n0.500000 0.250144 0.748928 Mg\n0.500000 0.749856 0.748928 Mg\n0.250706 0.000000 0.250825 Mg\n0.250144 0.500000 0.251072 Mg\n0.749294 0.000000 0.250825 Mg\n0.749856 0.500000 0.251072 Mg\n0.250706 0.000000 0.749175 Mg\n0.250144 0.500000 0.748928 Mg\n0.749294 0.000000 0.749175 Mg\n0.749856 0.500000 0.748928 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.254869 O\n0.000000 0.500000 0.250450 O\n0.500000 0.000000 0.250450 O\n0.500000 0.500000 0.259369 O\n0.000000 0.000000 0.745131 O\n0.000000 0.500000 0.749550 O\n0.500000 0.000000 0.749550 O\n0.500000 0.500000 0.740631 O\n0.249927 0.249927 0.249226 O\n0.249927 0.750073 0.249226 O\n0.750073 0.249927 0.249226 O\n0.750073 0.750073 0.249226 O\n0.249927 0.249927 0.750774 O\n0.249927 0.750073 0.750774 O\n0.750073 0.249927 0.750774 O\n0.750073 0.750073 0.750774 O\n0.000000 0.254972 0.000000 O\n0.000000 0.745028 0.000000 O\n0.500000 0.246998 0.000000 O\n0.500000 0.753002 0.000000 O\n0.000000 0.250261 0.500000 O\n0.000000 0.749739 0.500000 O\n0.500000 0.248951 0.500000 O\n0.500000 0.751049 0.500000 O\n0.254972 0.000000 0.000000 O\n0.246998 0.500000 0.000000 O\n0.745028 0.000000 0.000000 O\n0.753002 0.500000 0.000000 O\n0.250261 0.000000 0.500000 O\n0.248951 0.500000 0.500000 O\n0.749739 0.000000 0.500000 O\n0.751049 0.500000 0.500000 O\n",
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{
"id": "mp-1101942",
"created_at": "2022-09-04T14:43:15.992592Z",
"structure_string": "La4 Sb8\n1.0\n3.159730 -3.180642 0.000000\n3.159730 3.180642 0.000000\n0.000000 0.000000 18.671478\nLa Sb\n4 8\ndirect\n0.363969 0.363969 0.890223 La\n0.636031 0.636031 0.109777 La\n0.136031 0.136031 0.390223 La\n0.863969 0.863969 0.609777 La\n0.370409 0.370409 0.563189 Sb\n0.629591 0.629591 0.436811 Sb\n0.129591 0.129591 0.063189 Sb\n0.870409 0.870409 0.936811 Sb\n0.372741 0.872741 0.750000 Sb\n0.127259 0.627259 0.250000 Sb\n0.627259 0.127259 0.250000 Sb\n0.872741 0.372741 0.750000 Sb\n",
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"density": 6.768344286479337,
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{
"id": "mp-756183",
"created_at": "2022-09-04T14:43:15.519362Z",
"structure_string": "Cr1 Ga1 O4\n1.0\n4.535277 0.014215 0.150305\n-4.547265 2.951276 -0.145119\n-0.012842 -0.010716 4.543583\nCr Ga O\n1 1 4\ndirect\n0.504314 0.000233 0.498411 Cr\n0.503083 0.499351 0.998387 Ga\n0.209171 0.999323 0.793566 O\n0.194677 0.500294 0.686762 O\n0.799169 0.999355 0.203122 O\n0.814207 0.498980 0.308825 O\n",
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{
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"structure_string": "Pr3 In3 Ni3\n1.0\n7.895608 0.030549 0.000000\n-3.921348 6.853072 0.000000\n0.000000 0.000000 3.866912\nPr In Ni\n3 3 3\ndirect\n0.340415 0.340415 0.500000 Pr\n0.662164 0.001409 0.500000 Pr\n0.001409 0.662164 0.500000 Pr\n0.670958 0.670958 0.000000 In\n0.329021 0.000198 0.000000 In\n0.000198 0.329021 0.000000 In\n0.998470 0.998470 0.000000 Ni\n0.665380 0.332083 0.000000 Ni\n0.332083 0.665380 0.000000 Ni\n",
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{
"id": "mp-759717",
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"structure_string": "Li8 Cu12 F32\n1.0\n8.531903 0.000000 0.000000\n0.000000 8.531903 0.000000\n0.000000 0.000000 8.531903\nLi Cu F\n8 12 32\ndirect\n0.007101 0.492899 0.507101 Li\n0.242899 0.742899 0.757101 Li\n0.257101 0.257101 0.257101 Li\n0.492899 0.507101 0.007101 Li\n0.507101 0.007101 0.492899 Li\n0.742899 0.757101 0.242899 Li\n0.757101 0.242899 0.742899 Li\n0.992899 0.992899 0.992899 Li\n0.109591 0.625000 0.140409 Cu\n0.125000 0.359591 0.890409 Cu\n0.140409 0.109591 0.625000 Cu\n0.359591 0.890409 0.125000 Cu\n0.375000 0.640409 0.390409 Cu\n0.390409 0.375000 0.640409 Cu\n0.609591 0.875000 0.859591 Cu\n0.625000 0.140409 0.109591 Cu\n0.640409 0.390409 0.375000 Cu\n0.859591 0.609591 0.875000 Cu\n0.875000 0.859591 0.609591 Cu\n0.890409 0.125000 0.359591 Cu\n0.105538 0.873769 0.631456 F\n0.111988 0.611988 0.888012 F\n0.118544 0.123769 0.855538 F\n0.126231 0.131456 0.394462 F\n0.123769 0.855538 0.118544 F\n0.131456 0.394462 0.126231 F\n0.138012 0.361988 0.638012 F\n0.144462 0.618544 0.376231 F\n0.355538 0.381456 0.876231 F\n0.361988 0.638012 0.138012 F\n0.368544 0.605538 0.626231 F\n0.376231 0.144462 0.618544 F\n0.373769 0.868544 0.894462 F\n0.381456 0.876231 0.355538 F\n0.388012 0.388012 0.388012 F\n0.394462 0.126231 0.131456 F\n0.605538 0.626231 0.368544 F\n0.611988 0.888012 0.111988 F\n0.618544 0.376231 0.144462 F\n0.626231 0.368544 0.605538 F\n0.623769 0.644462 0.881456 F\n0.631456 0.105538 0.873769 F\n0.638012 0.138012 0.361988 F\n0.644462 0.881456 0.623769 F\n0.855538 0.118544 0.123769 F\n0.861988 0.861988 0.861988 F\n0.868544 0.894462 0.373769 F\n0.876231 0.355538 0.381456 F\n0.873769 0.631456 0.105538 F\n0.881456 0.623769 0.644462 F\n0.888012 0.111988 0.611988 F\n0.894462 0.373769 0.868544 F\n",
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{
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"structure_string": "Li1 Mg2 Hg1\n1.0\n0.000000 3.393948 3.393948\n3.393948 0.000000 3.393948\n3.393948 3.393948 0.000000\nLi Mg Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1374220",
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"structure_string": "Li8 Cr2 O10\n1.0\n4.994582 0.000000 0.000000\n-1.084759 4.999560 0.000000\n-1.691846 -2.544036 6.921397\nLi Cr O\n8 2 10\ndirect\n0.880665 0.482438 0.706407 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.304544 0.488025 0.903538 Li\n0.292684 0.992849 0.389797 Li\n0.707316 0.007151 0.610203 Li\n0.695456 0.511975 0.096462 Li\n0.119335 0.517562 0.293593 Li\n0.873836 0.031797 0.218317 Cr\n0.126164 0.968203 0.781683 Cr\n0.897774 0.219674 0.977653 O\n0.539152 0.768483 0.245530 O\n0.905090 0.767901 0.413226 O\n0.285838 0.771303 0.659923 O\n0.744955 0.769276 0.841933 O\n0.255045 0.230724 0.158067 O\n0.714162 0.228697 0.340077 O\n0.094910 0.232099 0.586774 O\n0.460848 0.231517 0.754470 O\n0.102226 0.780326 0.022347 O\n",
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{
"id": "mp-1099261",
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"structure_string": "Cs1 Mg6 Ga1 O8\n1.0\n4.567246 0.000000 0.000000\n0.000000 4.567246 0.000000\n0.000000 0.000000 9.329001\nCs Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.277296 Mg\n0.000000 0.500000 0.722704 Mg\n0.500000 0.000000 0.277296 Mg\n0.500000 0.000000 0.722704 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.289312 O\n0.000000 0.000000 0.710688 O\n0.500000 0.500000 0.266336 O\n0.500000 0.500000 0.733664 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:43:15.947699Z",
"structure_string": "Fe3 Pt1\n1.0\n3.826708 0.000000 0.000000\n0.000000 3.826708 0.000000\n0.000000 0.000000 3.593290\nFe Pt\n3 1\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Pt"
],
"chemical_system": "Fe-Pt",
"density": 11.443443665498082,
"density_atomic": 0.07601811108251362,
"volume": 52.619039634623554,
"volume_molar": 7.921981583393051,
"formula_full": "Fe3 Pt1",
"formula_reduced": "Fe3Pt",
"formula_anonymous": "AB3",
"energy": -31.77438985,
"energy_per_atom": -7.9435974625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.77438985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4745814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.570000Z",
"spacegroup": 123
},
{
"id": "mp-567214",
"created_at": "2022-09-04T14:43:17.129871Z",
"structure_string": "Nd3 Sn3 Rh3\n1.0\n3.748184 -6.492045 0.000000\n3.748184 6.492045 0.000000\n0.000000 0.000000 4.185194\nNd Sn Rh\n3 3 3\ndirect\n0.000000 0.586708 0.000000 Nd\n0.413292 0.413292 0.000000 Nd\n0.586708 0.000000 0.000000 Nd\n0.750644 0.750644 0.500000 Sn\n0.000000 0.249356 0.500000 Sn\n0.249356 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Rh\n0.666667 0.333333 0.500000 Rh\n0.333333 0.666667 0.500000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"Rh"
],
"chemical_system": "Nd-Rh-Sn",
"density": 8.948171536731788,
"density_atomic": 0.044186997853628736,
"volume": 203.67982522399177,
"volume_molar": 13.628761971900854,
"formula_full": "Nd3 Sn3 Rh3",
"formula_reduced": "NdSnRh",
"formula_anonymous": "ABC",
"energy": -56.08182817,
"energy_per_atom": -6.231314241111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.08182817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.426000Z",
"spacegroup": 189
}
]
}