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{
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"structure_string": "Ta4 V4 O20\n1.0\n5.597933 -0.000000 0.000000\n-0.000000 7.025854 0.000000\n0.000000 0.000000 12.006382\nTa V O\n4 4 20\ndirect\n0.250000 0.157649 0.558274 Ta\n0.750000 0.842350 0.441726 Ta\n0.750000 0.657649 0.941726 Ta\n0.250000 0.342351 0.058274 Ta\n0.250000 0.970334 0.845012 V\n0.750000 0.029666 0.154987 V\n0.750000 0.470334 0.654987 V\n0.250000 0.529665 0.345013 V\n0.500000 0.000000 0.500000 O\n0.000844 0.158023 0.123290 O\n0.500844 0.841976 0.876710 O\n0.499156 0.158023 0.123290 O\n0.499156 0.341976 0.623290 O\n-0.000844 0.841976 0.876710 O\n0.000000 0.000000 0.500000 O\n0.500844 0.658023 0.376710 O\n0.500000 0.500000 0.000000 O\n0.750000 0.974461 0.296495 O\n0.250000 0.474462 0.203505 O\n0.750000 0.525538 0.796495 O\n0.000844 0.341976 0.623290 O\n0.250000 0.025538 0.703505 O\n0.250000 0.320853 0.421764 O\n0.750000 0.679146 0.578236 O\n0.750000 0.820853 0.078236 O\n0.250000 0.179147 0.921764 O\n0.000000 0.500000 0.000000 O\n-0.000844 0.658023 0.376710 O\n",
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{
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"structure_string": "Li12 Bi4 S12\n1.0\n8.128440 0.000000 -0.000000\n0.000000 8.128440 -0.000000\n-0.000000 -0.000000 8.128440\nLi Bi S\n12 4 12\ndirect\n0.022396 0.977604 0.477604 Li\n0.184544 0.684544 0.815456 Li\n0.204248 0.295752 0.704248 Li\n0.295752 0.704248 0.204248 Li\n0.315456 0.315456 0.315456 Li\n0.477604 0.022396 0.977604 Li\n0.522396 0.522396 0.522396 Li\n0.684544 0.815456 0.184544 Li\n0.704248 0.204248 0.295752 Li\n0.795752 0.795752 0.795752 Li\n0.815456 0.184544 0.684544 Li\n0.977604 0.477604 0.022396 Li\n0.919106 0.580894 0.419106 Bi\n0.580894 0.419106 0.919106 Bi\n0.419106 0.919106 0.580894 Bi\n0.080894 0.080894 0.080894 Bi\n0.993230 0.748835 0.121939 S\n0.121939 0.993230 0.748835 S\n0.251165 0.621939 0.506770 S\n0.248835 0.378061 0.006770 S\n0.378061 0.006770 0.248835 S\n0.506770 0.251165 0.621939 S\n0.493230 0.751165 0.878061 S\n0.621939 0.506770 0.251165 S\n0.751165 0.878061 0.493230 S\n0.748835 0.121939 0.993230 S\n0.878061 0.493230 0.751165 S\n0.006770 0.248835 0.378061 S\n",
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"structure_string": "Li4 Fe5 Co3 O16\n1.0\n5.622854 0.005379 0.033894\n-2.800426 4.857887 0.000283\n-0.039746 -0.023645 9.076609\nLi Fe Co O\n4 5 3 16\ndirect\n0.663554 0.331783 0.105568 Li\n0.997469 0.998741 0.001622 Li\n0.999459 0.999748 0.503673 Li\n0.333363 0.666696 0.607571 Li\n0.668219 0.334125 0.513416 Fe\n0.343579 0.171799 0.788849 Fe\n0.332487 0.666252 0.008291 Fe\n0.170126 0.825241 0.286558 Fe\n0.170127 0.344912 0.286557 Fe\n0.659146 0.829586 0.287926 Co\n0.827697 0.657784 0.788253 Co\n0.827697 0.169934 0.788253 Co\n0.664068 0.832045 0.901750 O\n0.169949 0.834787 0.898402 O\n0.333693 0.666860 0.397866 O\n0.476815 0.519797 0.158580 O\n0.476811 0.957038 0.158578 O\n0.334731 0.167380 0.398357 O\n0.520834 0.042098 0.657459 O\n0.958772 0.479393 0.659101 O\n0.836543 0.172231 0.400179 O\n0.002123 0.001076 0.193334 O\n0.002209 0.001110 0.694543 O\n0.665431 0.332731 0.897166 O\n0.037765 0.518897 0.154244 O\n0.836544 0.664344 0.400183 O\n0.520829 0.478757 0.657463 O\n0.169946 0.335178 0.898406 O\n",
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"structure_string": "Mg8 Fe4 O16\n1.0\n0.000000 4.953597 0.070483\n5.854539 0.000000 0.000000\n0.000000 -5.074028 -9.751781\nMg Fe O\n8 4 16\ndirect\n0.705800 0.122777 0.959683 Mg\n0.294200 0.622777 0.540317 Mg\n0.994743 0.626959 0.257206 Mg\n0.005258 0.126959 0.242795 Mg\n0.994742 0.873042 0.757206 Mg\n0.005258 0.373042 0.742794 Mg\n0.705800 0.377223 0.459683 Mg\n0.294201 0.877223 0.040317 Mg\n0.251531 0.375456 0.015236 Fe\n0.748470 0.875456 0.484764 Fe\n0.251531 0.124544 0.515236 Fe\n0.748469 0.624544 0.984764 Fe\n0.174421 0.605585 0.114951 O\n0.741576 0.634097 0.610910 O\n0.825579 0.105585 0.385049 O\n0.258424 0.134097 0.889090 O\n0.692232 0.386210 0.103705 O\n0.810390 0.653993 0.387027 O\n0.189611 0.346008 0.612974 O\n0.189611 0.153993 0.112974 O\n0.741576 0.865903 0.110910 O\n0.174421 0.894415 0.614951 O\n0.258424 0.365903 0.389091 O\n0.825579 0.394415 0.885049 O\n0.810389 0.846008 0.887027 O\n0.307769 0.886210 0.396295 O\n0.307769 0.613790 0.896295 O\n0.692232 0.113790 0.603705 O\n",
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"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-Mn-O",
"density": 4.703518006251741,
"density_atomic": 0.10562133307722243,
"volume": 265.09796065088943,
"volume_molar": 5.701632979387848,
"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
"formula_reduced": "Li4Mn3Fe2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.6798671455049257,
"spacegroup": 8
},
{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.721113514135806,
"density_atomic": 0.09943338531272929,
"volume": 281.59556181192886,
"volume_molar": 6.056457537938273,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4359221428571427,
"spacegroup": 62
}
]
}