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{
"id": "mp-1114001",
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{
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{
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"structure_string": "Zr8 Mn16 P12\n1.0\n6.317636 -10.942466 0.000000\n6.317636 10.942466 0.000000\n0.000000 0.000000 3.584993\nZr Mn P\n8 16 12\ndirect\n0.000000 0.171650 0.500000 Zr\n0.828350 0.828350 0.500000 Zr\n0.171650 0.000000 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.544410 0.000000 Zr\n0.455590 0.455590 0.000000 Zr\n0.544410 0.000000 0.000000 Zr\n0.000000 0.716191 0.500000 Mn\n0.283809 0.283809 0.500000 Mn\n0.716191 0.000000 0.500000 Mn\n0.801613 0.174279 0.000000 Mn\n0.825721 0.627334 0.000000 Mn\n0.372666 0.198387 0.000000 Mn\n0.174279 0.801613 0.000000 Mn\n0.627334 0.825721 0.000000 Mn\n0.198387 0.372666 0.000000 Mn\n0.874504 0.342642 0.500000 Mn\n0.657358 0.531861 0.500000 Mn\n0.468139 0.125496 0.500000 Mn\n0.342642 0.874504 0.500000 Mn\n0.531861 0.657358 0.500000 Mn\n0.125496 0.468139 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.825967 0.000000 P\n0.174033 0.174033 0.000000 P\n0.825967 0.000000 0.000000 P\n0.679397 0.170463 0.500000 P\n0.829537 0.508934 0.500000 P\n0.491066 0.320603 0.500000 P\n0.170463 0.679397 0.500000 P\n0.508934 0.829537 0.500000 P\n0.320603 0.491066 0.500000 P\n0.000000 0.336594 0.000000 P\n0.663406 0.663406 0.000000 P\n0.336594 0.000000 0.000000 P\n",
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{
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{
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"structure_string": "Cd2 Ag1 Pt1\n1.0\n-5.263255 5.767331 8.175663\n5.263255 -5.767331 8.175663\n5.263255 5.767331 -8.175663\nCd Ag Pt\n2 1 1\ndirect\n0.000000 0.253071 0.253071 Cd\n0.000000 0.746929 0.746929 Cd\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Ta4 N8 Cl20\n1.0\n7.099612 0.000000 0.000000\n0.000000 7.099612 0.000000\n0.000000 0.000000 18.638081\nTa N Cl\n4 8 20\ndirect\n0.500000 0.500000 0.385467 Ta\n0.000000 0.000000 0.885467 Ta\n0.500000 0.500000 0.614533 Ta\n0.000000 0.000000 0.114533 Ta\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.765838 0.695214 0.398546 Cl\n0.234162 0.304786 0.398546 Cl\n0.734162 0.195214 0.898546 Cl\n0.265838 0.804786 0.898546 Cl\n0.695214 0.234162 0.398546 Cl\n0.304786 0.765838 0.398546 Cl\n0.195214 0.265838 0.898546 Cl\n0.804786 0.734162 0.898546 Cl\n0.234162 0.304786 0.601454 Cl\n0.765838 0.695214 0.601454 Cl\n0.265838 0.804786 0.101454 Cl\n0.734162 0.195214 0.101454 Cl\n0.304786 0.765838 0.601454 Cl\n0.695214 0.234162 0.601454 Cl\n0.804786 0.734162 0.101454 Cl\n0.195214 0.265838 0.101454 Cl\n0.500000 0.500000 0.261047 Cl\n0.000000 0.000000 0.761047 Cl\n0.500000 0.500000 0.738953 Cl\n0.000000 0.000000 0.238953 Cl\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:35:48.836000Z",
"spacegroup": 1
},
{
"id": "mp-29453",
"created_at": "2022-09-04T14:42:47.501049Z",
"structure_string": "Sm4 Cl8\n1.0\n3.532258 0.000000 0.000000\n0.000000 8.635560 0.000000\n0.000000 0.000000 10.275591\nSm Cl\n4 8\ndirect\n0.750000 0.618108 0.324239 Sm\n0.250000 0.381892 0.675761 Sm\n0.750000 0.881892 0.824239 Sm\n0.250000 0.118108 0.175761 Sm\n0.750000 0.330013 0.456917 Cl\n0.250000 0.669987 0.543083 Cl\n0.750000 0.169987 0.956917 Cl\n0.250000 0.830013 0.043083 Cl\n0.250000 0.443888 0.163911 Cl\n0.750000 0.556112 0.836089 Cl\n0.250000 0.056112 0.663911 Cl\n0.750000 0.943888 0.336089 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sm",
"Cl"
],
"chemical_system": "Cl-Sm",
"density": 4.688933144311104,
"density_atomic": 0.038285252256147505,
"volume": 313.4366183540856,
"volume_molar": 15.729661958889192,
"formula_full": "Sm4 Cl8",
"formula_reduced": "SmCl2",
"formula_anonymous": "AB2",
"energy": -61.12959948,
"energy_per_atom": -5.09413329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.21759948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2822411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.730000Z",
"spacegroup": 62
},
{
"id": "mp-989549",
"created_at": "2022-09-04T14:42:47.933945Z",
"structure_string": "Cs2 Pb1 Cl1 F6\n1.0\n0.000000 4.974689 4.974689\n4.974689 0.000000 4.974689\n4.974689 4.974689 0.000000\nCs Pb Cl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n0.287326 0.712674 0.712674 F\n0.287326 0.712674 0.287326 F\n0.712674 0.287326 0.712674 F\n0.712674 0.712674 0.287326 F\n0.287326 0.287326 0.712674 F\n0.712674 0.287326 0.287326 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-Cs-F-Pb",
"density": 4.197868047465062,
"density_atomic": 0.04061366649465336,
"volume": 246.22253697081163,
"volume_molar": 14.827867759225319,
"formula_full": "Cs2 Pb1 Cl1 F6",
"formula_reduced": "Cs2PbClF6",
"formula_anonymous": "ABC2D6",
"energy": -41.53189575,
"energy_per_atom": -4.153189575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.75989575,
"band_gap": 0.0989999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.530000Z",
"spacegroup": 225
}
]
}