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{
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{
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{
"id": "mp-1188802",
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"structure_string": "Cu4 Ag4 F12\n1.0\n5.645573 0.000000 0.000000\n0.114690 5.660778 0.000000\n0.036234 0.074921 8.039157\nCu Ag F\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.473306 0.507614 0.749936 Ag\n0.526694 0.492386 0.250064 Ag\n0.973789 0.997597 0.750410 Ag\n0.026211 0.002403 0.249590 Ag\n0.713468 0.713176 0.960163 F\n0.286532 0.286824 0.039837 F\n0.798689 0.225316 0.033452 F\n0.201311 0.774684 0.966548 F\n0.715610 0.716567 0.541777 F\n0.284390 0.283433 0.458223 F\n0.772948 0.200100 0.466760 F\n0.227052 0.799900 0.533240 F\n0.019773 0.429529 0.737399 F\n0.980227 0.570471 0.262601 F\n0.504966 0.074488 0.762218 F\n0.495034 0.925512 0.237782 F\n",
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{
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{
"id": "mp-611601",
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"structure_string": "Cs2 Ni2 F6\n1.0\n3.714873 -6.434349 0.000000\n3.714873 6.434349 0.000000\n0.000000 0.000000 5.420970\nCs Ni F\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.881402 0.762805 0.250000 F\n0.118598 0.237195 0.750000 F\n0.881402 0.118598 0.250000 F\n0.118598 0.881402 0.750000 F\n0.237195 0.118598 0.250000 F\n0.762805 0.881402 0.750000 F\n",
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{
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"structure_string": "Li4 Mn4 F12\n1.0\n5.048173 0.000000 0.000000\n0.000000 5.385453 0.000000\n0.000000 0.000000 9.006966\nLi Mn F\n4 4 12\ndirect\n0.000000 0.250000 0.187767 Li\n0.000000 0.750000 0.812233 Li\n0.500000 0.750000 0.687767 Li\n0.500000 0.250000 0.312233 Li\n0.000000 0.750000 0.401882 Mn\n0.000000 0.250000 0.598118 Mn\n0.500000 0.750000 0.098118 Mn\n0.500000 0.250000 0.901882 Mn\n0.781222 0.914748 0.587347 F\n0.781222 0.414748 0.412653 F\n0.750000 0.452254 0.750000 F\n0.750000 0.952254 0.250000 F\n0.718778 0.414748 0.087347 F\n0.718778 0.914748 0.912653 F\n0.281222 0.085252 0.087347 F\n0.281222 0.585252 0.912653 F\n0.250000 0.547746 0.250000 F\n0.250000 0.047746 0.750000 F\n0.218778 0.085252 0.412653 F\n0.218778 0.585252 0.587347 F\n",
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{
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{
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{
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{
"id": "mp-11651",
"created_at": "2022-09-04T14:48:18.567911Z",
"structure_string": "Yb3 Sn1 O1\n1.0\n4.768475 0.000000 0.000000\n0.000000 4.768475 0.000000\n0.000000 0.000000 4.768475\nYb Sn O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Sn",
"O"
],
"chemical_system": "O-Sn-Yb",
"density": 10.013248917747966,
"density_atomic": 0.04611385972276156,
"volume": 108.42727175864714,
"volume_molar": 13.059285855066916,
"formula_full": "Yb3 Sn1 O1",
"formula_reduced": "Yb3SnO",
"formula_anonymous": "ABC3",
"energy": -23.167723350000003,
"energy_per_atom": -4.633544670000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.48072335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.683000Z",
"spacegroup": 221
},
{
"id": "mp-1210746",
"created_at": "2022-09-04T14:48:11.992548Z",
"structure_string": "Mn1 Co3 C1\n1.0\n3.754344 0.000000 0.000000\n0.000000 3.754344 0.000000\n0.000000 0.000000 3.754344\nMn Co C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Co",
"C"
],
"chemical_system": "C-Co-Mn",
"density": 7.648716366083703,
"density_atomic": 0.09448607628571175,
"volume": 52.91784987325274,
"volume_molar": 6.373574813065523,
"formula_full": "Mn1 Co3 C1",
"formula_reduced": "MnCo3C",
"formula_anonymous": "ABC3",
"energy": -39.4372327,
"energy_per_atom": -7.887446540000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.4372327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1886522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.328000Z",
"spacegroup": 221
}
]
}