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{
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{
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{
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"structure_string": "Pr4 Co3 B6\n1.0\n-2.690456 -4.660007 0.000000\n2.690456 -4.660007 0.000000\n0.000000 -3.106671 7.667702\nPr Co B\n4 3 6\ndirect\n0.256919 0.256919 0.229243 Pr\n0.743081 0.743081 0.770757 Pr\n0.409367 0.409367 0.771900 Pr\n0.590633 0.590633 0.228100 Pr\n0.000000 0.000000 0.000000 Co\n0.115046 0.115046 0.654861 Co\n0.884954 0.884954 0.345139 Co\n0.167313 0.832687 0.500000 B\n0.832687 0.500000 0.500000 B\n0.500000 0.167313 0.500000 B\n0.167313 0.500000 0.500000 B\n0.500000 0.832687 0.500000 B\n0.832687 0.167313 0.500000 B\n",
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{
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"structure_string": "Dy4 Fe3 B6\n1.0\n-2.663374 -4.613101 0.000000\n2.663374 -4.613101 0.000000\n0.000000 -3.075400 7.284536\nDy Fe B\n4 3 6\ndirect\n0.255973 0.255973 0.232082 Dy\n0.744027 0.744027 0.767918 Dy\n0.411658 0.411658 0.765026 Dy\n0.588342 0.588342 0.234974 Dy\n0.000000 0.000000 0.000000 Fe\n0.112898 0.112898 0.661307 Fe\n0.887102 0.887102 0.338693 Fe\n0.167602 0.832398 0.500000 B\n0.832398 0.500000 0.500000 B\n0.500000 0.167602 0.500000 B\n0.167602 0.500000 0.500000 B\n0.500000 0.832398 0.500000 B\n0.832398 0.167602 0.500000 B\n",
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{
"id": "mp-1105064",
"created_at": "2022-09-04T14:44:28.453613Z",
"structure_string": "Mg1 Si6 Ni6\n1.0\n-2.447247 -4.238756 0.000000\n-2.461579 4.247031 0.000000\n0.000000 0.000000 -7.612627\nMg Si Ni\n1 6 6\ndirect\n0.999981 0.000000 0.000000 Mg\n0.999993 0.000000 0.346298 Si\n0.999993 0.000000 0.653702 Si\n0.332985 0.666013 0.000000 Si\n0.666972 0.333987 0.000000 Si\n0.333007 0.666080 0.500000 Si\n0.666927 0.333920 0.500000 Si\n0.499993 0.000000 0.250120 Ni\n0.499990 0.500003 0.250136 Ni\n0.999988 0.499997 0.250136 Ni\n0.499993 0.000000 0.749880 Ni\n0.499990 0.500003 0.749864 Ni\n0.999988 0.499997 0.749864 Ni\n",
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{
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"created_at": "2022-09-04T14:44:20.296514Z",
"structure_string": "Zr2 Fe8 P4\n1.0\n6.886986 0.000000 0.000000\n0.000000 6.886986 0.000000\n0.000000 0.000000 3.635021\nZr Fe P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.586543 0.158149 0.500000 Fe\n0.413457 0.841851 0.500000 Fe\n0.086543 0.341851 0.000000 Fe\n0.913457 0.658149 0.000000 Fe\n0.158149 0.586543 0.500000 Fe\n0.841851 0.413457 0.500000 Fe\n0.341851 0.086543 0.000000 Fe\n0.658149 0.913457 0.000000 Fe\n0.717008 0.717008 0.500000 P\n0.282992 0.282992 0.500000 P\n0.217008 0.782992 0.000000 P\n0.782992 0.217008 0.000000 P\n",
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{
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"structure_string": "Er2 Ni8 P4\n1.0\n7.056843 0.000000 0.000000\n0.000000 7.056843 0.000000\n0.000000 0.000000 3.600953\nEr Ni P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.586172 0.162960 0.500000 Ni\n0.413828 0.837040 0.500000 Ni\n0.086172 0.337040 0.000000 Ni\n0.913828 0.662960 0.000000 Ni\n0.162960 0.586172 0.500000 Ni\n0.837040 0.413828 0.500000 Ni\n0.337040 0.086172 0.000000 Ni\n0.662960 0.913828 0.000000 Ni\n0.719224 0.719224 0.500000 P\n0.280776 0.280776 0.500000 P\n0.219224 0.780776 0.000000 P\n0.780776 0.219224 0.000000 P\n",
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{
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{
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"structure_string": "Mn1 Mo6 Se8\n1.0\n4.635252 -4.828914 0.000000\n4.635252 4.828914 0.000000\n-0.395415 0.000000 6.681887\nMn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.225163 0.547957 0.417891 Mo\n0.774837 0.452043 0.582109 Mo\n0.417891 0.225163 0.547957 Mo\n0.582109 0.774837 0.452043 Mo\n0.547957 0.417891 0.225163 Mo\n0.452043 0.582109 0.774837 Mo\n0.127939 0.366520 0.748518 Se\n0.872061 0.633480 0.251482 Se\n0.214008 0.214008 0.214008 Se\n0.785992 0.785992 0.785992 Se\n0.366520 0.748518 0.127939 Se\n0.633480 0.251482 0.872061 Se\n0.748518 0.127939 0.366520 Se\n0.251482 0.872061 0.633480 Se\n",
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{
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{
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"created_at": "2022-09-04T14:47:30.464929Z",
"structure_string": "Fe2 S2 O10\n1.0\n-3.135887 -3.682179 -1.940398\n3.135887 -3.682179 1.940398\n-3.018633 3.682179 5.492422\nFe S O\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.871845 0.621845 0.250000 S\n0.128155 0.378155 0.750000 S\n0.660827 0.681645 0.340690 O\n0.840954 0.320136 0.159310 O\n0.339173 0.318355 0.659310 O\n0.159046 0.679864 0.840690 O\n0.839220 0.262092 0.577694 O\n0.184398 0.261526 0.922306 O\n0.160780 0.737908 0.422306 O\n0.815602 0.738474 0.077694 O\n0.323041 0.073041 0.250000 O\n0.676959 0.926959 0.750000 O\n",
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"volume_molar": 7.3115879139206985,
"formula_full": "Fe2 S2 O10",
"formula_reduced": "FeSO5",
"formula_anonymous": "ABC5",
"energy": -96.08584291,
"energy_per_atom": -6.863274493571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.70384291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.461000Z",
"spacegroup": 15
}
]
}