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{
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{
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"spacegroup": 71
},
{
"id": "mp-1186011",
"created_at": "2022-09-04T14:41:04.459653Z",
"structure_string": "Mn1 V2 Fe1\n1.0\n0.000000 2.876867 2.876867\n2.876867 0.000000 2.876867\n2.876867 2.876867 0.000000\nMn V Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Fe\n",
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"formula_full": "Mn1 V2 Fe1",
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},
{
"id": "mp-1522023",
"created_at": "2022-09-04T14:41:00.928817Z",
"structure_string": "Sr2 Ca2 Eu2 Bi2 O12\n1.0\n5.983156 -0.000000 0.000000\n-0.000000 5.983156 0.000000\n0.000000 0.000000 8.689182\nSr Ca Eu Bi O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 -0.000000 -0.000000 Ca\n0.500000 0.000000 0.247066 Eu\n0.000000 0.500000 0.752934 Eu\n0.500000 -0.000000 0.754467 Bi\n0.000000 0.500000 0.245533 Bi\n0.500000 -0.000000 0.995102 O\n0.000000 0.500000 0.004898 O\n0.500000 -0.000000 0.508301 O\n0.000000 0.500000 0.491699 O\n0.660018 0.680545 0.758879 O\n0.339982 0.319455 0.758879 O\n0.819455 0.160018 0.758879 O\n0.180545 0.839982 0.758879 O\n0.839982 0.180545 0.241121 O\n0.160018 0.819455 0.241121 O\n0.680545 0.660018 0.241121 O\n0.319455 0.339982 0.241121 O\n",
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"density_atomic": 0.06429696136589014,
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"formula_full": "Sr2 Ca2 Eu2 Bi2 O12",
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{
"id": "mp-573568",
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"structure_string": "K4 Tc2 I12\n1.0\n8.067908 0.000000 0.000000\n0.000000 8.007367 0.000000\n0.000000 7.908767 11.649635\nK Tc I\n4 2 12\ndirect\n0.456876 0.734271 0.251011 K\n0.956876 0.265729 0.248989 K\n0.043124 0.734271 0.751011 K\n0.543124 0.265729 0.748989 K\n0.000000 0.000000 0.000000 Tc\n0.500000 0.000000 0.500000 Tc\n0.801845 0.304357 0.973913 I\n0.498805 0.184562 0.265653 I\n0.501195 0.815438 0.734347 I\n0.279267 0.216102 0.980455 I\n0.301845 0.695643 0.526087 I\n0.220733 0.216102 0.480455 I\n0.198155 0.695643 0.026087 I\n0.779267 0.783898 0.519545 I\n0.720733 0.783898 0.019545 I\n0.998805 0.815438 0.234347 I\n0.001195 0.184562 0.765653 I\n0.698155 0.304357 0.473913 I\n",
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"density": 4.137562338807993,
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"formula_full": "K4 Tc2 I12",
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{
"id": "mp-752937",
"created_at": "2022-09-04T14:40:57.626349Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.857066 -0.000100 -0.000001\n-1.928663 5.032077 0.000013\n-0.000003 0.000024 10.144474\nLi V O F\n2 4 4 6\ndirect\n0.194050 0.387947 0.250005 Li\n0.805936 0.612027 0.750003 Li\n0.148623 0.297248 0.557690 V\n0.148617 0.297236 0.942315 V\n0.851376 0.702752 0.057703 V\n0.851385 0.702768 0.442300 V\n0.313270 0.626566 0.440599 O\n0.313278 0.626584 0.059382 O\n0.686716 0.373407 0.940602 O\n0.686732 0.373436 0.559389 O\n0.046583 0.093126 0.117588 F\n0.046593 0.093121 0.382430 F\n0.230011 0.460105 0.749999 F\n0.769993 0.539900 0.249982 F\n0.953422 0.906893 0.617583 F\n0.953415 0.906880 0.882431 F\n",
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"formula_full": "Li2 V4 O4 F6",
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{
"id": "mp-1096195",
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"structure_string": "Sc2 Tl1 V1\n1.0\n-5.575553 6.279996 8.753972\n5.575553 -6.279996 8.753972\n5.575553 6.279996 -8.753972\nSc Tl V\n2 1 1\ndirect\n0.000000 0.233919 0.233919 Sc\n0.000000 0.766081 0.766081 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 V\n",
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{
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"structure_string": "K3 Rb1 Mn2 F12\n1.0\n-4.232216 -4.232216 0.000000\n0.000000 0.000000 -8.461177\n4.232216 -4.232216 0.000000\nK Rb Mn F\n3 1 2 12\ndirect\n0.000000 0.750000 0.500000 K\n0.500000 0.750000 0.000000 K\n0.000000 0.250000 0.500000 K\n0.500000 0.250000 0.000000 Rb\n0.000000 0.999001 0.000000 Mn\n0.500000 0.500999 0.500000 Mn\n0.000000 0.217222 0.000000 F\n0.500000 0.718996 0.500000 F\n0.280775 0.501583 0.283205 F\n0.783205 0.998417 0.780775 F\n0.280775 0.501583 0.716795 F\n0.783205 0.998417 0.219225 F\n0.000000 0.781004 0.000000 F\n0.500000 0.282778 0.500000 F\n0.719225 0.501583 0.716795 F\n0.216795 0.998417 0.219225 F\n0.719225 0.501583 0.283205 F\n0.216795 0.998417 0.780775 F\n",
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{
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{
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{
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"is_magnetic": true,
"total_magnetization": 4.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.453000Z",
"spacegroup": 14
},
{
"id": "mp-1275723",
"created_at": "2022-09-04T14:40:57.435460Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n1.580819 -2.494020 -5.035502\n8.658087 2.596829 5.110593\n1.587366 -5.611576 0.078741\nLi Mn Co O\n6 2 6 16\ndirect\n0.501724 0.249587 0.749829 Li\n0.498293 0.750408 0.250115 Li\n0.001068 0.250795 0.751059 Li\n0.998959 0.749204 0.248895 Li\n0.999034 0.249698 0.250476 Li\n0.000944 0.750302 0.749526 Li\n0.999974 0.000122 0.999969 Mn\n0.999818 0.499875 0.500142 Mn\n0.500145 0.499998 0.500026 Co\n0.000199 0.500023 0.999987 Co\n0.499900 0.999997 0.500046 Co\n0.499799 0.999956 0.999952 Co\n0.999882 0.999973 0.499948 Co\n0.500111 0.499969 0.000024 Co\n0.733795 0.110832 0.622083 O\n0.734140 0.610711 0.122514 O\n0.266218 0.389318 0.877456 O\n0.266068 0.889129 0.377882 O\n0.234792 0.110536 0.123801 O\n0.235125 0.610683 0.623920 O\n0.757655 0.107155 0.113286 O\n0.758233 0.607312 0.612642 O\n0.220788 0.107267 0.650256 O\n0.221028 0.607423 0.149956 O\n0.779186 0.392522 0.850171 O\n0.779073 0.892805 0.349610 O\n0.241968 0.392648 0.387401 O\n0.242020 0.892958 0.886743 O\n0.765032 0.389268 0.376086 O\n0.765027 0.889525 0.876196 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.32034287646478,
"density_atomic": 0.10255149530566396,
"volume": 292.53595874523626,
"volume_molar": 5.8723090697512195,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.51450138,
"energy_per_atom": -6.750483379333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.35850138,
"band_gap": 0.5491000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0004686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.103000Z",
"spacegroup": 12
}
]
}