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{
"id": "jvasp-111654",
"created_at": "2022-09-04T14:38:40.772769Z",
"updated_at": "2022-09-04T14:38:40.772790Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-111655",
"created_at": "2022-09-04T14:38:26.080377Z",
"updated_at": "2022-09-04T14:38:26.080401Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.838239 0.000000 0.000000\n0.000000 5.609945 1.219133\n0.000000 0.044859 12.429400\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145526 0.682490 Li\n0.500000 0.991827 0.508945 Li\n0.000000 0.832946 0.334729 Li\n0.500000 0.669735 0.162723 Li\n0.000000 0.517658 0.979566 Li\n0.500000 0.345680 0.827649 Li\n0.500000 0.825074 0.829654 Li\n0.000000 0.001108 0.993114 Mn\n0.000000 0.332768 0.334805 Mn\n0.500000 0.499477 0.500692 Co\n0.500000 0.166439 0.167734 Co\n0.000000 0.668661 0.669900 Co\n0.000000 0.943601 0.162579 O\n0.000000 0.721210 0.505829 O\n0.500000 0.564238 0.337164 O\n0.000000 0.393014 0.176037 O\n0.500000 0.228679 0.010458 O\n0.000000 0.082805 0.847585 O\n0.500000 0.892518 0.665821 O\n0.000000 0.587193 0.821434 O\n0.500000 0.442518 0.656436 O\n0.000000 0.270999 0.492357 O\n0.500000 0.101862 0.329845 O\n0.500000 0.774477 0.002449 O\n",
"nsites": 24,
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],
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 6
},
{
"id": "jvasp-14768",
"created_at": "2022-09-04T14:38:10.937669Z",
"updated_at": "2022-09-04T14:38:10.937692Z",
"structure_string": "Sc2 Fe4\n1.0\n4.235114 -0.000000 2.445144\n1.411705 3.992903 2.445144\n-0.000000 -0.000000 4.890287\nSc Fe\n2 4\ndirect\n0.125000 0.125000 0.125000 Sc\n0.874998 0.874999 0.875000 Sc\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.499999 0.500000 -0.000000 Fe\n0.499999 0.500000 0.500000 Fe\n",
"nsites": 6,
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"volume": 82.69670633078302,
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"formula_full": "Sc2 Fe4",
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"spacegroup": 227
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{
"id": "jvasp-111387",
"created_at": "2022-09-04T14:38:26.156296Z",
"updated_at": "2022-09-04T14:38:26.156323Z",
"structure_string": "Ba1 Pr1 Nb1 Co1 O6\n1.0\n4.897404 -0.000000 2.827517\n1.632468 4.617317 2.827517\n-0.000000 -0.000000 5.655035\nBa Pr Nb Co O\n1 1 1 1 6\ndirect\n0.750000 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.751206 0.248793 0.248794 O\n0.248793 0.751207 0.751206 O\n0.248793 0.751207 0.248793 O\n0.751206 0.248793 0.751207 O\n0.751206 0.751207 0.248794 O\n0.248793 0.248793 0.751206 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.831282239280989,
"density_atomic": 0.07820041887047931,
"volume": 127.87655289369562,
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"formula_full": "Ba1 Pr1 Nb1 Co1 O6",
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"spacegroup": 216
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{
"id": "jvasp-10576",
"created_at": "2022-09-04T14:37:16.371529Z",
"updated_at": "2022-09-04T14:37:16.371550Z",
"structure_string": "Ba1 Al2 B2 O7\n1.0\n4.843418 0.003038 7.268412\n2.202124 4.313858 7.268412\n0.004960 0.003038 8.734328\nBa Al B O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Ba\n0.568622 0.568623 0.568622 Al\n0.431378 0.431379 0.431378 Al\n0.736651 0.736653 0.736651 B\n0.263348 0.263349 0.263348 B\n0.481869 0.960507 0.356314 O\n0.356314 0.481871 0.960507 O\n0.960506 0.356315 0.481870 O\n0.500000 0.500001 0.500000 O\n0.039493 0.518130 0.643686 O\n0.643686 0.039494 0.518129 O\n0.518129 0.643686 0.039493 O\n",
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"density_atomic": 0.06585399628317477,
"volume": 182.22128765579433,
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"formula_full": "Ba1 Al2 B2 O7",
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{
"id": "jvasp-57829",
"created_at": "2022-09-04T14:37:16.458995Z",
"updated_at": "2022-09-04T14:37:16.459020Z",
"structure_string": "Na2 Ag2 N4 O8\n1.0\n6.106376 -0.103884 -2.214843\n-2.992965 5.323606 -2.214843\n0.130809 0.219306 6.734666\nNa Ag N O\n2 2 4 8\ndirect\n0.763575 0.236426 0.500001 Na\n0.513575 0.486426 0.000001 Na\n0.249144 0.750858 0.500001 Ag\n0.999144 0.000857 0.000001 Ag\n0.519375 0.480627 0.500001 N\n0.269374 0.730626 0.000001 N\n0.793944 0.206058 0.000001 N\n0.043943 0.956058 0.500001 N\n0.791260 0.329819 0.186868 O\n0.670183 0.208741 0.813135 O\n0.854394 0.892952 0.313135 O\n0.410338 0.502917 0.320732 O\n0.107050 0.145607 0.686867 O\n0.067814 0.660394 0.820732 O\n0.497084 0.589664 0.679271 O\n0.339607 0.932187 0.179271 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Na2 Ag2 N4 O8",
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},
{
"id": "jvasp-19101",
"created_at": "2022-09-04T14:37:04.436968Z",
"updated_at": "2022-09-04T14:37:04.436995Z",
"structure_string": "Ca4 Nb4 O14\n1.0\n6.463548 -0.000000 3.731731\n2.154516 6.093892 3.731731\n-0.000000 0.000000 7.463463\nCa Nb O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.500000 -0.000000 Ca\n0.500001 0.500000 0.499999 Ca\n0.000000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 -0.000000 Nb\n0.068817 0.681184 0.068816 O\n0.681184 0.068816 0.681183 O\n0.681184 0.068816 0.068816 O\n0.625001 0.625000 0.624999 O\n0.931184 0.318816 0.318816 O\n0.318817 0.931184 0.318816 O\n0.318816 0.318816 0.931183 O\n0.931185 0.931184 0.318815 O\n0.931184 0.318816 0.931183 O\n0.068817 0.681184 0.681183 O\n0.318817 0.931184 0.931183 O\n0.375000 0.375000 0.375000 O\n0.681185 0.681184 0.068816 O\n0.068816 0.068816 0.681184 O\n",
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],
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"formula_full": "Ca4 Nb4 O14",
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{
"id": "jvasp-67353",
"created_at": "2022-09-04T14:35:47.058005Z",
"updated_at": "2022-09-04T14:35:47.058031Z",
"structure_string": "Sc1 Mn1 Be1\n1.0\n1.495469 -2.590229 0.000000\n1.495469 2.590229 -0.000000\n0.000000 -0.000000 5.829862\nSc Mn Be\n1 1 1\ndirect\n0.333333 0.666668 0.671261 Sc\n0.666668 0.333333 0.298024 Mn\n-0.000000 0.000000 0.030715 Be\n",
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"spacegroup": 156
},
{
"id": "jvasp-108956",
"created_at": "2022-09-04T14:38:27.201632Z",
"updated_at": "2022-09-04T14:38:27.201658Z",
"structure_string": "Fe2 Sn2 N2\n1.0\n3.002095 0.000000 0.000000\n-1.501047 2.599560 0.000000\n0.000000 0.000000 12.066332\nFe Sn N\n2 2 2\ndirect\n0.667166 0.334334 0.727677 Fe\n0.332832 0.665666 0.227677 Fe\n0.000004 0.000008 0.429522 Sn\n-0.000004 -0.000008 0.929522 Sn\n0.333812 0.667627 0.687442 N\n0.666185 0.332373 0.187442 N\n",
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{
"id": "jvasp-11543",
"created_at": "2022-09-04T14:37:15.749716Z",
"updated_at": "2022-09-04T14:37:15.749746Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635695 0.032620 -1.387337\n-0.838543 4.983768 -2.684757\n-0.011709 -0.139906 5.843014\nMg Mn O\n2 3 8\ndirect\n0.650236 0.722764 0.445526 Mg\n0.349762 0.277237 0.554472 Mg\n0.500000 0.999999 -0.000001 Mn\n0.999998 0.739298 -0.000001 Mn\n0.999998 0.260703 -0.000001 Mn\n0.071627 0.392604 0.785207 O\n0.928372 0.607395 0.214791 O\n0.091097 0.894772 0.789542 O\n0.908903 0.105227 0.210455 O\n0.398669 0.340312 0.226843 O\n0.398669 0.886531 0.226843 O\n0.601331 0.113467 0.773155 O\n0.601331 0.659687 0.773155 O\n",
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{
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"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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"formula_full": "Mg2 Mn3 O8",
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"spacegroup": 12
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{
"id": "jvasp-71821",
"created_at": "2022-09-04T14:35:55.213222Z",
"updated_at": "2022-09-04T14:35:55.213247Z",
"structure_string": "Ta1 Be2 Cl1\n1.0\n2.866460 0.000000 0.000000\n0.000000 2.866460 -0.000000\n-0.000000 0.000000 7.185501\nTa Be Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.739250 Be\n0.000000 0.000000 0.260749 Be\n0.500000 0.500000 0.000000 Cl\n",
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}
]
}