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{
"id": "mp-1023141",
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"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.919630 0.000000 0.000000\n0.000000 6.155768 0.000000\n0.000000 0.000000 10.670992\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.255831 0.085579 Mg\n0.000000 0.744169 0.085579 Mg\n0.000000 0.000000 0.333459 Mg\n0.500000 0.743120 0.412576 Mg\n0.500000 0.256880 0.412576 Mg\n0.500000 0.000000 0.167160 Mg\n0.000000 0.755831 0.585579 Mg\n0.000000 0.244169 0.585579 Mg\n0.000000 0.500000 0.833459 Mg\n0.500000 0.243120 0.912576 Mg\n0.500000 0.756880 0.912576 Mg\n0.500000 0.500000 0.667160 Mg\n0.000000 0.500000 0.329526 Mn\n0.000000 0.000000 0.829526 Mn\n0.500000 0.500000 0.173545 Zn\n0.500000 0.000000 0.673545 Zn\n",
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{
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{
"id": "mp-4026",
"created_at": "2022-09-04T14:40:18.139953Z",
"structure_string": "K1 Cr1 S2\n1.0\n7.155629 -1.837068 0.000000\n7.155629 1.837068 0.000000\n6.683998 0.000000 3.146748\nK Cr S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.725157 0.725157 0.725157 S\n0.274843 0.274843 0.274843 S\n",
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{
"id": "mp-1194528",
"created_at": "2022-09-04T14:40:18.138295Z",
"structure_string": "Dy2 Fe12 Sn12\n1.0\n4.475430 -9.354430 0.000000\n4.475430 9.354430 0.000000\n0.000000 0.000000 5.412103\nDy Fe Sn\n2 12 12\ndirect\n0.872841 0.127159 0.750000 Dy\n0.127159 0.872841 0.250000 Dy\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.753855 0.753855 0.000000 Fe\n0.753855 0.753855 0.500000 Fe\n0.246145 0.246145 0.000000 Fe\n0.246145 0.246145 0.500000 Fe\n0.627665 0.878250 0.250000 Fe\n0.878250 0.627665 0.750000 Fe\n0.372335 0.121750 0.750000 Fe\n0.121750 0.372335 0.250000 Fe\n0.538364 0.787068 0.750000 Sn\n0.787068 0.538364 0.250000 Sn\n0.461636 0.212932 0.250000 Sn\n0.212932 0.461636 0.750000 Sn\n0.956880 0.043120 0.250000 Sn\n0.043120 0.956880 0.750000 Sn\n0.457873 0.542127 0.250000 Sn\n0.542127 0.457873 0.750000 Sn\n0.788715 0.211285 0.250000 Sn\n0.211285 0.788715 0.750000 Sn\n0.294280 0.705720 0.250000 Sn\n0.705720 0.294281 0.750000 Sn\n",
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{
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"created_at": "2022-09-04T14:40:18.130992Z",
"structure_string": "Ba1 Ca1 Gd1 Sb1 O6\n1.0\n0.000000 -4.244617 -4.244617\n4.244617 0.000000 -4.244617\n4.244617 -4.244617 0.000000\nBa Ca Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735642 0.264358 0.264358 O\n0.264358 0.735642 0.735642 O\n0.735642 0.264358 0.735642 O\n0.264358 0.735642 0.264358 O\n0.735642 0.735642 0.264358 O\n0.264358 0.264358 0.735642 O\n",
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"formula_full": "Ba1 Ca1 Gd1 Sb1 O6",
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{
"id": "mp-1187910",
"created_at": "2022-09-04T14:40:18.128725Z",
"structure_string": "Zn1 Os1\n1.0\n1.378981 -2.388465 0.000000\n1.378981 2.388465 0.000000\n0.000000 0.000000 4.322137\nZn Os\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.500000 Os\n",
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{
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"structure_string": "V8 O4 F20\n1.0\n3.458831 3.458551 0.000000\n-3.458831 3.458551 0.000000\n0.000000 0.039492 17.628829\nV O F\n8 4 20\ndirect\n0.009131 0.009001 0.155312 V\n0.986726 0.014555 0.336071 V\n0.009001 0.009131 0.655312 V\n0.486887 0.485850 0.086063 V\n0.509847 0.491766 0.405375 V\n0.485850 0.486887 0.586063 V\n0.491766 0.509847 0.905375 V\n0.014555 0.986726 0.836071 V\n0.203370 0.203454 0.096681 O\n0.203454 0.203370 0.596681 O\n0.704968 0.298169 0.346686 O\n0.298169 0.704967 0.846686 O\n0.177184 0.178432 0.248370 F\n0.213730 0.217622 0.410100 F\n0.178432 0.177184 0.748370 F\n0.217622 0.213730 0.910100 F\n0.712091 0.283407 0.160133 F\n0.678143 0.323119 0.498368 F\n0.720629 0.282352 0.842705 F\n0.712477 0.283991 0.660163 F\n0.671186 0.327006 0.996640 F\n0.323119 0.678143 0.998368 F\n0.327006 0.671186 0.496640 F\n0.283991 0.712477 0.160163 F\n0.282352 0.720629 0.342705 F\n0.283407 0.712091 0.660133 F\n0.781483 0.781085 0.092733 F\n0.784830 0.788959 0.410271 F\n0.781085 0.781483 0.592733 F\n0.827679 0.829193 0.246659 F\n0.829193 0.827679 0.746659 F\n0.788959 0.784830 0.910271 F\n",
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{
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"structure_string": "K4 Zr2 F12\n1.0\n3.348048 -5.874108 0.000000\n3.348048 5.874108 0.000000\n0.000000 0.000000 7.015924\nK Zr F\n4 2 12\ndirect\n0.657064 0.342936 0.500901 K\n0.342936 0.657064 0.499099 K\n0.342936 0.657064 0.000901 K\n0.657064 0.342936 0.999099 K\n0.050840 0.949160 0.250000 Zr\n0.949160 0.050840 0.750000 Zr\n0.900855 0.099145 0.045967 F\n0.099145 0.900855 0.954033 F\n0.099145 0.900855 0.545967 F\n0.900855 0.099145 0.454033 F\n0.992869 0.386654 0.750000 F\n0.386654 0.992869 0.250000 F\n0.718316 0.699702 0.750000 F\n0.699702 0.718316 0.250000 F\n0.281684 0.300298 0.250000 F\n0.300298 0.281684 0.750000 F\n0.613346 0.007131 0.750000 F\n0.007131 0.613346 0.250000 F\n",
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{
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{
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{
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"structure_string": "Li4 Mn3 V2 Ni3 O16\n1.0\n2.897790 5.109340 0.000000\n-2.897790 5.109340 0.000000\n0.000000 0.228351 9.413978\nLi Mn V Ni O\n4 3 2 3 16\ndirect\n0.668029 0.668029 0.098122 Li\n0.999196 0.999196 0.011321 Li\n0.002939 0.002939 0.503484 Li\n0.329013 0.329013 0.598392 Li\n0.340408 0.834968 0.783525 Mn\n0.834968 0.340408 0.783525 Mn\n0.175775 0.175775 0.280477 Mn\n0.669403 0.669403 0.502016 V\n0.354932 0.354932 0.018312 V\n0.828519 0.828519 0.786250 Ni\n0.168834 0.661737 0.289193 Ni\n0.661737 0.168834 0.289193 Ni\n0.351911 0.835106 0.408554 O\n0.519072 0.519072 0.664414 O\n0.656128 0.656128 0.891763 O\n0.005064 0.005064 0.692870 O\n0.009309 0.009309 0.199305 O\n0.835106 0.351911 0.408554 O\n0.504793 0.955610 0.655091 O\n0.955610 0.504793 0.655091 O\n0.159985 0.159985 0.895199 O\n0.825760 0.825760 0.422359 O\n0.041590 0.467377 0.151171 O\n0.467377 0.041590 0.151171 O\n0.325423 0.325423 0.392050 O\n0.175963 0.654333 0.909601 O\n0.481549 0.481549 0.141434 O\n0.654333 0.175963 0.909601 O\n",
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"volume": 278.76284472876904,
"volume_molar": 5.995532462909539,
"formula_full": "Li4 Mn3 V2 Ni3 O16",
"formula_reduced": "Li4Mn3V2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -204.40609717,
"energy_per_atom": -7.3002177560714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.38709717,
"band_gap": 0.3125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9582166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.277000Z",
"spacegroup": 8
},
{
"id": "mp-1216710",
"created_at": "2022-09-04T14:40:18.108771Z",
"structure_string": "U4 Cr7 Si1\n1.0\n2.523326 -4.370528 0.000000\n2.523326 4.370528 0.000000\n0.000000 0.000000 8.220616\nU Cr Si\n4 7 1\ndirect\n0.333333 0.666667 0.429971 U\n0.666667 0.333333 0.570029 U\n0.666667 0.333333 0.933000 U\n0.333333 0.666667 0.067000 U\n0.830787 0.169213 0.247622 Cr\n0.830787 0.661574 0.247622 Cr\n0.338426 0.169213 0.247622 Cr\n0.169213 0.830787 0.752378 Cr\n0.169213 0.338426 0.752378 Cr\n0.661574 0.830787 0.752378 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-U",
"density": 12.310137653152957,
"density_atomic": 0.06618195909649492,
"volume": 181.31829525480964,
"volume_molar": 9.099369136564198,
"formula_full": "U4 Cr7 Si1",
"formula_reduced": "U4Cr7Si",
"formula_anonymous": "AB4C7",
"energy": -116.97577194000002,
"energy_per_atom": -9.747980995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.04677194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9506989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.864000Z",
"spacegroup": 164
}
]
}