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{
"id": "mp-753563",
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{
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{
"id": "mp-753565",
"created_at": "2022-09-04T14:47:15.243370Z",
"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.874834 0.000000 0.000000\n-0.104448 5.903803 0.000000\n-2.856721 -2.975821 4.225533\nLi Ti V O\n1 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 V\n0.224242 0.229267 0.015651 O\n0.300000 0.762296 0.488004 O\n0.251977 0.250990 0.500568 O\n0.245338 0.744954 0.003549 O\n0.754662 0.255046 0.996451 O\n0.748023 0.749010 0.499432 O\n0.700000 0.237704 0.511996 O\n0.775758 0.770733 0.984349 O\n",
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},
{
"id": "mp-753566",
"created_at": "2022-09-04T14:41:26.278480Z",
"structure_string": "Li2 Ti4 V1 O8\n1.0\n2.934338 5.159411 0.000000\n-2.934338 5.159411 0.000000\n0.000000 3.399054 4.855907\nLi Ti V O\n2 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 V\n0.252260 0.750439 0.749005 O\n0.744284 0.744284 0.734113 O\n0.249614 0.249614 0.755989 O\n0.750439 0.252260 0.749005 O\n0.249561 0.747740 0.250995 O\n0.750386 0.750386 0.244011 O\n0.255716 0.255716 0.265887 O\n0.747740 0.249561 0.250995 O\n",
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{
"id": "mp-753567",
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"structure_string": "Li2 V2 F12\n1.0\n2.704221 4.715344 0.000000\n-2.704221 4.715344 0.000000\n0.000000 0.155855 9.865045\nLi V F\n2 2 12\ndirect\n0.011754 0.340863 0.174327 Li\n0.340863 0.011754 0.674327 Li\n0.032017 0.673156 0.853131 V\n0.673156 0.032017 0.353131 V\n0.392544 0.449561 0.900707 F\n0.542428 0.921989 0.500842 F\n0.066828 0.382371 0.744347 F\n0.382371 0.066828 0.244347 F\n0.140645 0.806660 0.706174 F\n0.999140 0.965369 0.945699 F\n0.965369 0.999140 0.445699 F\n0.806660 0.140645 0.206174 F\n0.656946 0.875241 0.800127 F\n0.875241 0.656946 0.300127 F\n0.921989 0.542428 0.000842 F\n0.449561 0.392544 0.400707 F\n",
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{
"id": "mp-753568",
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"structure_string": "Li2 V2 F8\n1.0\n-2.824007 3.092334 4.487593\n2.824007 -3.092334 4.487593\n2.824007 3.092334 -4.487593\nLi V F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.713325 0.713325 0.500000 F\n0.786675 0.286675 0.000000 F\n0.750000 0.282534 0.532534 F\n0.750000 0.737505 0.987505 F\n0.250000 0.262495 0.012495 F\n0.250000 0.717466 0.467466 F\n0.213325 0.713325 0.000000 F\n0.286675 0.286675 0.500000 F\n",
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{
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"structure_string": "Li5 Fe2 Co5 O12\n1.0\n4.447523 2.525229 0.000000\n-4.447523 2.525229 0.000000\n0.000000 1.906951 9.654033\nLi Fe Co O\n5 2 5 12\ndirect\n0.824368 0.666406 0.759068 Li\n0.670396 0.827625 0.239251 Li\n0.333594 0.175632 0.240932 Li\n0.172375 0.329604 0.760749 Li\n0.083938 0.916062 0.000000 Li\n0.248925 0.751075 0.500000 Fe\n0.748875 0.251125 0.000000 Fe\n0.910600 0.089400 0.500000 Co\n0.002269 0.510122 0.241332 Co\n0.489878 0.997731 0.758668 Co\n0.584352 0.415648 0.500000 Co\n0.419254 0.580746 0.000000 Co\n0.851337 0.371357 0.625551 O\n0.695736 0.531207 0.114564 O\n0.628643 0.148663 0.374449 O\n0.952322 0.770108 0.387483 O\n0.468793 0.304264 0.885436 O\n0.764455 0.949223 0.881137 O\n0.229892 0.047678 0.612517 O\n0.525387 0.709189 0.612867 O\n0.384172 0.857166 0.116954 O\n0.050777 0.235545 0.118863 O\n0.290811 0.474613 0.387133 O\n0.142834 0.615828 0.883046 O\n",
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{
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"structure_string": "Li2 Mn7 F16\n1.0\n9.016535 -3.258856 0.000000\n9.016535 3.258856 0.000000\n7.838683 0.000000 5.520244\nLi Mn F\n2 7 16\ndirect\n0.665964 0.665964 0.665964 Li\n0.334036 0.334036 0.334036 Li\n0.000000 0.000000 0.000000 Mn\n0.110753 0.479582 0.745382 Mn\n0.520418 0.254618 0.889247 Mn\n0.254618 0.889247 0.520418 Mn\n0.745382 0.110753 0.479582 Mn\n0.479582 0.745382 0.110753 Mn\n0.889247 0.520418 0.254618 Mn\n0.762584 0.762584 0.762584 F\n0.005097 0.347697 0.754637 F\n0.153986 0.594851 0.840858 F\n0.405149 0.159142 0.846014 F\n0.652303 0.245363 0.994903 F\n0.245363 0.994903 0.652303 F\n0.159142 0.846014 0.405149 F\n0.583649 0.583649 0.583649 F\n0.416351 0.416351 0.416351 F\n0.840858 0.153986 0.594851 F\n0.754637 0.005097 0.347697 F\n0.347697 0.754637 0.005097 F\n0.594851 0.840858 0.153986 F\n0.846014 0.405149 0.159142 F\n0.994903 0.652303 0.245363 F\n0.237416 0.237416 0.237416 F\n",
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{
"id": "mp-753571",
"created_at": "2022-09-04T14:44:20.021830Z",
"structure_string": "Li1 V1 F6\n1.0\n0.000000 3.868624 3.868624\n3.868624 0.000000 3.868624\n3.868624 3.868624 0.000000\nLi V F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.265608 0.734392 0.265608 F\n0.265608 0.265608 0.734392 F\n0.734392 0.265608 0.265608 F\n0.734392 0.265608 0.734392 F\n0.265608 0.734392 0.734392 F\n0.734392 0.734392 0.265608 F\n",
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{
"id": "mp-753572",
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"structure_string": "Li4 Cu6 F16\n1.0\n5.287714 3.097247 0.000000\n-5.287714 3.097247 0.000000\n0.000000 0.042518 9.154530\nLi Cu F\n4 6 16\ndirect\n0.335612 0.668399 0.539179 Li\n0.332119 0.667717 0.916238 Li\n0.668399 0.335612 0.039179 Li\n0.667717 0.332119 0.416238 Li\n0.669528 0.831801 0.249838 Cu\n0.162345 0.330141 0.249794 Cu\n0.837707 0.167329 0.747264 Cu\n0.167329 0.837707 0.247264 Cu\n0.831801 0.669528 0.749838 Cu\n0.330141 0.162345 0.749794 Cu\n0.662597 0.800816 0.638154 F\n0.457522 0.485193 0.372528 F\n0.520246 0.973976 0.376178 F\n0.330050 0.674090 0.128426 F\n0.992659 0.003687 0.862176 F\n0.146158 0.333550 0.640316 F\n0.028876 0.539964 0.372032 F\n0.857470 0.190165 0.141778 F\n0.190165 0.857470 0.641778 F\n0.973976 0.520246 0.876178 F\n0.539964 0.028876 0.872032 F\n0.674090 0.330050 0.628426 F\n0.003687 0.992659 0.362176 F\n0.800816 0.662597 0.138154 F\n0.485193 0.457522 0.872528 F\n0.333550 0.146158 0.140316 F\n",
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{
"id": "mp-753573",
"created_at": "2022-09-04T14:41:10.504449Z",
"structure_string": "Li2 V2 F12\n1.0\n4.848117 0.000000 0.000000\n0.000000 4.848117 0.000000\n0.000000 0.000000 8.844172\nLi V F\n2 2 12\ndirect\n0.000000 0.000000 0.347958 Li\n0.500000 0.500000 0.847958 Li\n0.000000 0.000000 0.996309 V\n0.500000 0.500000 0.496309 V\n0.177069 0.822931 0.148911 F\n0.196699 0.803301 0.858543 F\n0.234766 0.765234 0.487977 F\n0.265234 0.265234 0.987977 F\n0.303301 0.303301 0.358543 F\n0.322931 0.322931 0.648911 F\n0.696699 0.696699 0.358543 F\n0.677069 0.677069 0.648911 F\n0.734766 0.734766 0.987977 F\n0.765234 0.234766 0.487977 F\n0.822931 0.177069 0.148911 F\n0.803301 0.196699 0.858543 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7458902949851023,
"density_atomic": 0.07696913720021459,
"volume": 207.8755275426862,
"volume_molar": 7.824098046383208,
"formula_full": "Li2 V2 F12",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -92.05531565,
"energy_per_atom": -5.753457228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.11131565,
"band_gap": 2.7317,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.203000Z",
"spacegroup": 102
},
{
"id": "mp-753574",
"created_at": "2022-09-04T14:44:18.597335Z",
"structure_string": "Mn2 F8\n1.0\n4.742211 0.000000 0.000000\n0.000000 5.338405 0.000000\n0.000000 2.482900 4.968846\nMn F\n2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.722715 0.166479 0.133723 F\n0.777285 0.666479 0.133723 F\n0.326505 0.369039 0.313018 F\n0.173495 0.869039 0.313018 F\n0.826505 0.130961 0.686982 F\n0.673495 0.630961 0.686982 F\n0.222715 0.333521 0.866277 F\n0.277285 0.833521 0.866277 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.4568125569427606,
"density_atomic": 0.07949724366064993,
"volume": 125.79052479714923,
"volume_molar": 7.57528246602703,
"formula_full": "Mn2 F8",
"formula_reduced": "MnF4",
"formula_anonymous": "AB4",
"energy": -57.03105205,
"energy_per_atom": -5.703105205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.99905205,
"band_gap": 0.1966000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.868000Z",
"spacegroup": 14
}
]
}