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{
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{
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{
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"structure_string": "K2 Cu2 F6\n1.0\n-2.884515 2.884515 4.059394\n2.884515 -2.884515 4.059394\n2.884515 2.884515 -4.059394\nK Cu F\n2 2 6\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.756814 0.256814 0.013628 F\n0.256814 0.243186 0.500000 F\n0.743186 0.756814 0.500000 F\n0.243186 0.743186 0.986372 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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{
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{
"id": "mp-1223065",
"created_at": "2022-09-04T14:47:01.731275Z",
"structure_string": "La1 Bi3 O8\n1.0\n3.791524 0.000000 0.000000\n0.000000 -3.796243 5.751499\n0.000000 -7.592486 0.000000\nLa Bi O\n1 3 8\ndirect\n0.500000 0.895471 0.302264 La\n0.500000 0.927618 0.786191 Bi\n0.000000 0.391635 0.792673 Bi\n0.000000 0.391635 0.315692 Bi\n0.000000 0.218736 0.140632 O\n0.000000 0.111716 0.694142 O\n0.500000 0.140552 0.441471 O\n0.500000 0.140552 0.917977 O\n0.000000 0.770501 0.137467 O\n0.000000 0.770501 0.592032 O\n0.500000 0.568771 0.965614 O\n0.500000 0.487310 0.506345 O\n",
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"volume": 165.5689359620581,
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"formula_full": "La1 Bi3 O8",
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{
"id": "mp-674459",
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{
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"structure_string": "Zr1 Ta1 C1 N1\n1.0\n5.379747 -1.607278 0.000000\n5.379747 1.607278 0.000000\n4.899549 0.000000 2.742160\nZr Ta C N\n1 1 1 1\ndirect\n0.253273 0.253273 0.253273 Zr\n0.746420 0.746420 0.746420 Ta\n0.005417 0.005417 0.005417 C\n0.494890 0.494890 0.494890 N\n",
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{
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"structure_string": "Be24 Ru16\n1.0\n-4.812737 -4.812737 4.812737\n-4.812737 4.812737 -4.812737\n4.812737 -4.812737 -4.812737\nBe Ru\n24 16\ndirect\n0.610047 0.746316 0.558322 Be\n0.389953 0.253684 0.441678 Be\n0.889953 0.948275 0.636269 Be\n0.312006 0.753684 0.863731 Be\n0.746316 0.558322 0.610047 Be\n0.110047 0.051725 0.363731 Be\n0.687994 0.246316 0.136269 Be\n0.253684 0.441678 0.389953 Be\n0.187994 0.551725 0.941678 Be\n0.948275 0.636269 0.889953 Be\n0.812006 0.448275 0.058322 Be\n0.051725 0.363731 0.110047 Be\n0.753684 0.863731 0.312006 Be\n0.246316 0.136269 0.687994 Be\n0.551725 0.941678 0.187994 Be\n0.448275 0.058322 0.812006 Be\n0.558322 0.610047 0.746316 Be\n0.441678 0.389953 0.253684 Be\n0.863731 0.312006 0.753684 Be\n0.136269 0.687994 0.246316 Be\n0.941678 0.187994 0.551725 Be\n0.058322 0.812006 0.448275 Be\n0.636269 0.889953 0.948275 Be\n0.363731 0.110047 0.051725 Be\n0.618159 0.368159 0.750000 Ru\n0.381841 0.631841 0.250000 Ru\n0.881841 0.131841 0.250000 Ru\n0.368159 0.750000 0.618159 Ru\n0.118159 0.868159 0.750000 Ru\n0.631841 0.250000 0.381841 Ru\n0.131841 0.250000 0.881841 Ru\n0.868159 0.750000 0.118159 Ru\n0.750000 0.618159 0.368159 Ru\n0.250000 0.381841 0.631841 Ru\n0.250000 0.881841 0.131841 Ru\n0.750000 0.118159 0.868159 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
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{
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{
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"created_at": "2022-09-04T14:47:01.640401Z",
"structure_string": "Ru2 O4\n1.0\n4.543267 0.000000 0.000000\n0.000000 4.543267 0.000000\n0.000000 0.000000 3.139796\nRu O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.194310 0.805690 0.500000 O\n0.805690 0.194310 0.500000 O\n0.694310 0.694310 0.000000 O\n0.305690 0.305690 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ru",
"O"
],
"chemical_system": "O-Ru",
"density": 6.818948039849536,
"density_atomic": 0.0925791732065467,
"volume": 64.80939278442068,
"volume_molar": 6.504854765298495,
"formula_full": "Ru2 O4",
"formula_reduced": "RuO2",
"formula_anonymous": "AB2",
"energy": -47.08661787,
"energy_per_atom": -7.847769645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.33861787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.555000Z",
"spacegroup": 136
}
]
}