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{
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{
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{
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{
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"structure_string": "Cd4 O4 F4\n1.0\n5.774387 0.000000 0.000000\n0.000000 4.058077 0.000000\n0.000000 0.000000 7.281517\nCd O F\n4 4 4\ndirect\n0.726033 0.057209 0.886846 Cd\n0.773967 0.942791 0.386846 Cd\n0.226033 0.442791 0.113154 Cd\n0.273967 0.557209 0.613154 Cd\n0.967049 0.899679 0.658291 O\n0.532951 0.100321 0.158291 O\n0.467049 0.600321 0.341709 O\n0.032951 0.399679 0.841709 O\n0.516973 0.578946 0.881966 F\n0.983027 0.421054 0.381966 F\n0.016973 0.921054 0.118034 F\n0.483027 0.078946 0.618034 F\n",
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{
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"created_at": "2022-09-04T14:43:14.364472Z",
"structure_string": "Ca3 Mg2 Ni13\n1.0\n12.057897 -2.461964 0.000000\n12.057897 2.461964 0.000000\n11.555217 0.000000 4.234514\nCa Mg Ni\n3 2 13\ndirect\n0.500000 0.500000 0.500000 Ca\n0.957361 0.957361 0.957361 Ca\n0.042639 0.042639 0.042639 Ca\n0.592719 0.592719 0.592719 Mg\n0.407281 0.407281 0.407281 Mg\n0.834025 0.834025 0.834025 Ni\n0.165975 0.165975 0.165975 Ni\n0.055752 0.552741 0.055752 Ni\n0.055752 0.055752 0.552741 Ni\n0.552741 0.055752 0.055752 Ni\n0.944248 0.447259 0.944248 Ni\n0.944248 0.944248 0.447259 Ni\n0.447259 0.944248 0.944248 Ni\n0.722634 0.722634 0.722634 Ni\n0.277366 0.277366 0.277366 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n",
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{
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"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n8.306742 0.000000 0.000000\n0.000000 8.306742 0.000000\n0.000000 0.000000 8.306742\nLi Mn Cr O\n8 4 12 32\ndirect\n0.000534 0.000534 0.000534 Li\n0.249466 0.249466 0.249466 Li\n0.250534 0.750534 0.749466 Li\n0.499466 0.999466 0.500534 Li\n0.500534 0.499466 0.999466 Li\n0.749466 0.250534 0.750534 Li\n0.750534 0.749466 0.250534 Li\n0.999466 0.500534 0.499466 Li\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.125530 0.124470 0.625000 Cr\n0.125000 0.374470 0.875530 Cr\n0.124470 0.625000 0.125530 Cr\n0.375530 0.375000 0.625530 Cr\n0.375000 0.625530 0.375530 Cr\n0.374470 0.875530 0.125000 Cr\n0.625530 0.375530 0.375000 Cr\n0.625000 0.125530 0.124470 Cr\n0.624470 0.875000 0.874470 Cr\n0.875530 0.125000 0.374470 Cr\n0.875000 0.874470 0.624470 Cr\n0.874470 0.624470 0.875000 Cr\n0.113772 0.107790 0.389818 O\n0.110182 0.886228 0.607790 O\n0.112263 0.612263 0.887737 O\n0.142210 0.136228 0.860182 O\n0.107790 0.389818 0.113772 O\n0.137737 0.362263 0.637737 O\n0.139818 0.642210 0.363772 O\n0.136228 0.860182 0.142210 O\n0.363772 0.139818 0.642210 O\n0.360182 0.357790 0.863772 O\n0.362263 0.637737 0.137737 O\n0.392210 0.610182 0.613772 O\n0.357790 0.863772 0.360182 O\n0.387737 0.387737 0.387737 O\n0.389818 0.113772 0.107790 O\n0.386228 0.892210 0.889818 O\n0.613772 0.392210 0.610182 O\n0.610182 0.613772 0.392210 O\n0.612263 0.887737 0.112263 O\n0.642210 0.363772 0.139818 O\n0.607790 0.110182 0.886228 O\n0.637737 0.137737 0.362263 O\n0.639818 0.857790 0.636228 O\n0.636228 0.639818 0.857790 O\n0.863772 0.360182 0.357790 O\n0.860182 0.142210 0.136228 O\n0.862263 0.862263 0.862263 O\n0.892210 0.889818 0.386228 O\n0.857790 0.636228 0.639818 O\n0.887737 0.112263 0.612263 O\n0.889818 0.386228 0.892210 O\n0.886228 0.607790 0.110182 O\n",
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{
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{
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{
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{
"id": "mp-1185093",
"created_at": "2022-09-04T14:43:14.705690Z",
"structure_string": "K3 Os1\n1.0\n-2.983042 2.983042 3.998870\n2.983042 -2.983042 3.998870\n2.983042 2.983042 -3.998870\nK Os\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Os"
],
"chemical_system": "K-Os",
"density": 3.587677278156357,
"density_atomic": 0.028102436684610127,
"volume": 142.3364117813506,
"volume_molar": 21.42924767551539,
"formula_full": "K3 Os1",
"formula_reduced": "K3Os",
"formula_anonymous": "AB3",
"energy": -9.16808935,
"energy_per_atom": -2.2920223375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.16808935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7231469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.932000Z",
"spacegroup": 139
}
]
}