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{
"id": "mp-25427",
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"structure_string": "Mo4 O8\n1.0\n5.572773 -0.000000 3.217442\n1.857591 5.254061 3.217442\n0.000000 0.000000 6.434884\nO Mo\n8 4\ndirect\n0.727784 0.727784 0.316648 O\n0.727784 0.727784 0.727785 O\n0.272216 0.272217 0.683351 O\n0.272218 0.683351 0.272216 O\n0.272216 0.272217 0.272216 O\n0.683352 0.272217 0.272215 O\n0.316649 0.727784 0.727786 O\n0.727785 0.316647 0.727784 O\n0.499999 0.500001 0.500001 Mo\n0.500001 1.000000 0.500000 Mo\n0.000001 0.500001 0.500000 Mo\n0.499999 0.500001 0.999999 Mo\n",
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{
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{
"id": "mp-570811",
"created_at": "2022-09-04T14:41:12.167169Z",
"structure_string": "Pr2 Re4\n1.0\n0.000000 3.919169 3.919169\n3.919169 0.000000 3.919169\n3.919169 3.919169 0.000000\nPr Re\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.125000 0.125000 0.625000 Re\n0.125000 0.125000 0.125000 Re\n0.125000 0.625000 0.125000 Re\n0.625000 0.125000 0.125000 Re\n",
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{
"id": "mp-22605",
"created_at": "2022-09-04T14:41:12.292180Z",
"structure_string": "Cr4 Cd2 Se8\n1.0\n0.000000 5.439243 5.439243\n5.439243 0.000000 5.439243\n5.439243 5.439243 0.000000\nCr Cd Se\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.859299 0.859299 0.422102 Se\n0.390701 0.827898 0.390701 Se\n0.859299 0.422102 0.859299 Se\n0.390701 0.390701 0.827898 Se\n0.827898 0.390701 0.390701 Se\n0.390701 0.390701 0.390701 Se\n0.422102 0.859299 0.859299 Se\n0.859299 0.859299 0.859299 Se\n",
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"volume": 321.8439725722518,
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{
"id": "mp-1191176",
"created_at": "2022-09-04T14:41:13.459593Z",
"structure_string": "Zr12 Al4 Au8\n1.0\n0.000000 6.221943 6.221943\n6.221943 0.000000 6.221943\n6.221943 6.221943 0.000000\nZr Al Au\n12 4 8\ndirect\n0.802986 0.802986 0.197014 Zr\n0.197014 0.197014 0.802986 Zr\n0.802986 0.197014 0.802986 Zr\n0.197014 0.802986 0.197014 Zr\n0.197014 0.802986 0.802986 Zr\n0.802986 0.197014 0.197014 Zr\n0.447014 0.447014 0.052986 Zr\n0.052986 0.052986 0.447014 Zr\n0.447014 0.052986 0.447014 Zr\n0.052986 0.447014 0.052986 Zr\n0.052986 0.447014 0.447014 Zr\n0.447014 0.052986 0.052986 Zr\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.761423 0.412859 0.412859 Au\n0.412859 0.761423 0.412859 Au\n0.412859 0.412859 0.761423 Au\n0.412859 0.412859 0.412859 Au\n0.488577 0.837141 0.837141 Au\n0.837141 0.488577 0.837141 Au\n0.837141 0.837141 0.488577 Au\n0.837141 0.837141 0.837141 Au\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-Au-Zr",
"density": 9.57695522895989,
"density_atomic": 0.04981993557082747,
"volume": 481.7348662741632,
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"formula_full": "Zr12 Al4 Au8",
"formula_reduced": "Zr3AlAu2",
"formula_anonymous": "AB2C3",
"energy": -155.05028854,
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},
{
"id": "mp-1207434",
"created_at": "2022-09-04T14:41:12.797229Z",
"structure_string": "Zr8 Co2\n1.0\n-4.863335 -4.863335 0.000000\n-4.863335 0.000000 -4.863335\n0.000000 -4.863335 -4.863335\nZr Co\n8 2\ndirect\n0.611106 0.611106 0.611106 Zr\n0.166682 0.611106 0.611106 Zr\n0.611106 0.166682 0.611106 Zr\n0.583318 0.138894 0.138894 Zr\n0.138894 0.138894 0.138894 Zr\n0.611106 0.611106 0.166682 Zr\n0.138894 0.583318 0.138894 Zr\n0.138894 0.138894 0.583318 Zr\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Co\n",
"nsites": 10,
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"elements": [
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"formula_full": "Zr8 Co2",
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"spacegroup": 227
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{
"id": "mp-3930",
"created_at": "2022-09-04T14:41:13.468787Z",
"structure_string": "Sc4 Mn2 S8\n1.0\n0.000000 5.306475 5.306475\n5.306475 0.000000 5.306475\n5.306475 5.306475 0.000000\nSc Mn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.625000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.369011 0.369011 0.369011 S\n0.880989 0.357032 0.880989 S\n0.369011 0.892968 0.369011 S\n0.880989 0.880989 0.357032 S\n0.357032 0.880989 0.880989 S\n0.369011 0.369011 0.892968 S\n0.892968 0.369011 0.369011 S\n0.880989 0.880989 0.880989 S\n",
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"volume": 298.8466302778118,
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"formula_full": "Sc4 Mn2 S8",
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{
"id": "mp-14222",
"created_at": "2022-09-04T14:41:13.826459Z",
"structure_string": "Tl2 Ga2 O4\n1.0\n0.000000 4.199621 4.199621\n4.199621 0.000000 4.199621\n4.199621 4.199621 0.000000\nTl Ga O\n2 2 4\ndirect\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Tl\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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"formula_full": "Tl2 Ga2 O4",
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{
"id": "mp-1183802",
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"structure_string": "Dy2 Mg4\n1.0\n0.000000 4.263774 4.263774\n4.263774 0.000000 4.263774\n4.263774 4.263774 0.000000\nDy Mg\n2 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Dy\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
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{
"id": "mp-567387",
"created_at": "2022-09-04T14:41:14.338625Z",
"structure_string": "Ce2 Ti4 Al40\n1.0\n0.000000 7.348799 7.348799\n7.348799 0.000000 7.348799\n7.348799 7.348799 0.000000\nCe Ti Al\n2 4 40\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Ti\n0.864003 0.864003 0.135997 Al\n0.135997 0.135997 0.864003 Al\n0.864003 0.135997 0.864003 Al\n0.135997 0.864003 0.135997 Al\n0.135997 0.864003 0.864003 Al\n0.864003 0.135997 0.135997 Al\n0.385997 0.385997 0.114003 Al\n0.114003 0.114003 0.385997 Al\n0.385997 0.114003 0.385997 Al\n0.114003 0.385997 0.114003 Al\n0.114003 0.385997 0.385997 Al\n0.385997 0.114003 0.114003 Al\n0.568112 0.300418 0.300418 Al\n0.300418 0.568112 0.831051 Al\n0.300418 0.831051 0.568112 Al\n0.831051 0.300418 0.300418 Al\n0.300418 0.300418 0.568112 Al\n0.568112 0.831051 0.300418 Al\n0.831051 0.568112 0.300418 Al\n0.300418 0.300418 0.831051 Al\n0.300418 0.568112 0.300418 Al\n0.831051 0.300418 0.568112 Al\n0.568112 0.300418 0.831051 Al\n0.300418 0.831051 0.300418 Al\n0.681888 0.949582 0.949582 Al\n0.949582 0.681888 0.418949 Al\n0.949582 0.418949 0.681888 Al\n0.418949 0.949582 0.949582 Al\n0.949582 0.949582 0.681888 Al\n0.681888 0.418949 0.949582 Al\n0.418949 0.681888 0.949582 Al\n0.949582 0.949582 0.418949 Al\n0.949582 0.681888 0.949582 Al\n0.418949 0.949582 0.681888 Al\n0.681888 0.949582 0.418949 Al\n0.949582 0.418949 0.949582 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n",
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{
"id": "mp-1209721",
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"structure_string": "Pr8 Ir2\n1.0\n-5.673744 -5.673744 0.000000\n-5.673744 0.000000 -5.673744\n0.000000 -5.673744 -5.673744\nPr Ir\n8 2\ndirect\n0.612183 0.612183 0.612183 Pr\n0.163450 0.612183 0.612183 Pr\n0.612183 0.163450 0.612183 Pr\n0.586550 0.137817 0.137817 Pr\n0.137817 0.137817 0.137817 Pr\n0.612183 0.612183 0.163450 Pr\n0.137817 0.586550 0.137817 Pr\n0.137817 0.137817 0.586550 Pr\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-756175",
"created_at": "2022-09-04T14:41:15.214731Z",
"structure_string": "Zr4 Bi4 O14\n1.0\n0.000000 5.413184 5.413184\n5.413184 0.000000 5.413184\n5.413184 5.413184 0.000000\nZr Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.625000 0.125000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.040618 0.040618 0.459382 O\n0.209382 0.209382 0.790618 O\n0.209382 0.790618 0.790618 O\n0.209382 0.790618 0.209382 O\n0.500000 0.500000 0.500000 O\n0.790618 0.209382 0.790618 O\n0.790618 0.790618 0.209382 O\n0.790618 0.209382 0.209382 O\n0.459382 0.459382 0.040618 O\n0.459382 0.040618 0.040618 O\n0.040618 0.459382 0.040618 O\n0.459382 0.040618 0.459382 O\n0.040618 0.459382 0.459382 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zr",
"density": 7.45791525387328,
"density_atomic": 0.06934806007084533,
"volume": 317.2403089217637,
"volume_molar": 8.683935432148841,
"formula_full": "Zr4 Bi4 O14",
"formula_reduced": "Zr2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.95612146,
"energy_per_atom": -8.179823702727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.33812146,
"band_gap": 2.7929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.190000Z",
"spacegroup": 227
}
]
}