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{
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{
"id": "mp-1100640",
"created_at": "2022-09-04T14:40:09.961243Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.444469 7.659283 0.000000\n-1.444469 7.659283 0.000000\n0.000000 0.565911 13.056447\nLi Mn Co O\n9 2 5 16\ndirect\n0.437482 0.437482 0.195963 Li\n0.311538 0.311538 0.558619 Li\n0.192469 0.192469 0.938717 Li\n0.064219 0.064219 0.328129 Li\n0.940207 0.940207 0.666932 Li\n0.810382 0.810382 0.070560 Li\n0.686378 0.686378 0.435322 Li\n0.558057 0.558057 0.805726 Li\n0.499456 0.499456 0.499086 Li\n0.000359 0.000359 0.000229 Mn\n0.747242 0.747242 0.749111 Mn\n0.880894 0.880894 0.388634 Co\n0.627920 0.627920 0.128495 Co\n0.375148 0.375148 0.872557 Co\n0.253305 0.253305 0.251444 Co\n0.115775 0.115775 0.610428 Co\n0.416185 0.416185 0.025796 O\n0.289749 0.289749 0.398182 O\n0.165892 0.165892 0.779346 O\n0.033199 0.033199 0.142133 O\n0.902049 0.902049 0.523495 O\n0.781707 0.781707 0.893354 O\n0.660311 0.660311 0.276342 O\n0.535389 0.535389 0.656916 O\n0.460775 0.460775 0.346439 O\n0.332387 0.332387 0.722857 O\n0.216602 0.216602 0.095959 O\n0.099231 0.099231 0.476235 O\n0.969232 0.969232 0.857787 O\n0.839405 0.839405 0.221047 O\n0.713391 0.713391 0.610292 O\n0.583665 0.583665 0.973869 O\n",
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"elements": [
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"volume": 288.9025319523325,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
},
{
"id": "mp-1173098",
"created_at": "2022-09-04T14:40:09.963525Z",
"structure_string": "Ba6 Ti2 Nb10 Si8 O51\n1.0\n7.883102 9.091290 0.000000\n-7.883102 9.091290 0.000000\n0.000000 4.547252 7.907082\nBa Ti Nb Si O\n6 2 10 8 51\ndirect\n0.946067 0.946067 0.000129 Ba\n0.550083 0.550083 0.405884 Ba\n0.752948 0.752948 0.589642 Ba\n0.447184 0.447184 0.999688 Ba\n0.047718 0.047718 0.409801 Ba\n0.252474 0.252474 0.595311 Ba\n0.480445 0.770836 0.999889 Ti\n0.770836 0.480445 0.999889 Ti\n0.874011 0.618702 0.235730 Nb\n0.618702 0.874011 0.235730 Nb\n0.242485 0.499806 0.759642 Nb\n0.007479 0.255376 0.000235 Nb\n0.255376 0.007479 0.000235 Nb\n0.379552 0.122178 0.240569 Nb\n0.122178 0.379552 0.240569 Nb\n0.736252 0.991641 0.764308 Nb\n0.991641 0.736252 0.764308 Nb\n0.499806 0.242485 0.759642 Nb\n0.276229 0.568038 0.326134 Si\n0.438980 0.730910 0.673621 Si\n0.768117 0.064690 0.331301 Si\n0.064690 0.768117 0.331301 Si\n0.934034 0.230505 0.668906 Si\n0.230505 0.934034 0.668906 Si\n0.568038 0.276229 0.326134 Si\n0.730910 0.438980 0.673621 Si\n0.406542 0.616793 0.175114 O\n0.972542 0.704937 0.000429 O\n0.788585 0.533775 0.168555 O\n0.533775 0.788585 0.168555 O\n0.704937 0.972542 0.000429 O\n0.299534 0.514247 0.505950 O\n0.749268 0.749268 0.231521 O\n0.353479 0.859766 0.999834 O\n0.137715 0.137715 0.999522 O\n0.950252 0.731951 0.304483 O\n0.765426 0.550877 0.492936 O\n0.731951 0.950252 0.304483 O\n0.550877 0.765426 0.492936 O\n0.898595 0.113302 0.182696 O\n0.388038 0.602129 0.701745 O\n0.113302 0.898595 0.182696 O\n0.171787 0.669598 0.326730 O\n0.028557 0.294953 0.176291 O\n0.472091 0.204629 0.999650 O\n0.294953 0.028557 0.176291 O\n0.204629 0.472091 0.999650 O\n0.010948 0.792420 0.510620 O\n0.493831 0.704581 0.824600 O\n0.792420 0.010948 0.510620 O\n0.249733 0.249733 0.230937 O\n0.498094 0.998236 0.280694 O\n0.872738 0.617483 0.833128 O\n0.617483 0.872738 0.833128 O\n0.138696 0.638308 0.719348 O\n0.859766 0.353479 0.999834 O\n0.865140 0.865140 0.769435 O\n0.452775 0.238809 0.299692 O\n0.267954 0.049374 0.490421 O\n0.049374 0.267954 0.490421 O\n0.238809 0.452775 0.299692 O\n0.102918 0.884780 0.694107 O\n0.884780 0.102918 0.694107 O\n0.616793 0.406542 0.175114 O\n0.335145 0.832980 0.673209 O\n0.669598 0.171787 0.326730 O\n0.514247 0.299534 0.505950 O\n0.204478 0.990157 0.817399 O\n0.990157 0.204478 0.817399 O\n0.998236 0.498094 0.280694 O\n0.383112 0.117226 0.821992 O\n0.117226 0.383112 0.821992 O\n0.638308 0.138696 0.719348 O\n0.364978 0.364978 0.768216 O\n0.602129 0.388038 0.701745 O\n0.832980 0.335145 0.673209 O\n0.704581 0.493831 0.824600 O\n",
"nsites": 77,
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"elements": [
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],
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"density": 4.233405349650378,
"density_atomic": 0.06793941914322676,
"volume": 1133.3626482391928,
"volume_molar": 8.863986233536085,
"formula_full": "Ba6 Ti2 Nb10 Si8 O51",
"formula_reduced": "Ba6Ti2Nb10Si8O51",
"formula_anonymous": "A2B6C8D10E51",
"energy": -676.0840460000001,
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"updated_at": "2021-11-28T01:34:48.409000Z",
"spacegroup": 8
},
{
"id": "mp-1232447",
"created_at": "2022-09-04T14:40:09.967135Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.432358 2.689079 0.000000\n-1.432358 2.689079 0.000000\n0.000000 2.006064 29.701748\nLi Mn Co O\n7 4 1 12\ndirect\n0.666910 0.666910 0.082773 Li\n0.000132 0.000132 0.249893 Li\n0.333151 0.333151 0.416935 Li\n0.673121 0.673121 0.588392 Li\n0.990995 0.990995 0.747976 Li\n0.333616 0.333616 0.914037 Li\n0.332689 0.332689 0.667123 Li\n0.998344 0.998344 0.999361 Mn\n0.003288 0.003288 0.500036 Mn\n0.333199 0.333199 0.166576 Mn\n0.666575 0.666575 0.333403 Mn\n0.666014 0.666014 0.833076 Co\n0.356652 0.356652 0.037894 O\n0.689659 0.689659 0.205104 O\n0.023016 0.023016 0.371639 O\n0.347784 0.347784 0.535905 O\n0.671022 0.671022 0.709783 O\n0.990166 0.990166 0.871735 O\n0.977051 0.977051 0.128332 O\n0.310684 0.310684 0.294776 O\n0.649189 0.649189 0.461581 O\n0.996013 0.996013 0.624929 O\n0.347293 0.347293 0.797383 O\n0.643437 0.643437 0.961357 O\n",
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
"density": 3.7685228314642067,
"density_atomic": 0.10489241820398512,
"volume": 228.8058604324195,
"volume_molar": 5.741254575987269,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -162.70651516,
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"updated_at": "2021-11-28T01:34:46.225000Z",
"spacegroup": 8
},
{
"id": "mp-1223516",
"created_at": "2022-09-04T14:40:09.968803Z",
"structure_string": "K2 V2 Ni2 O2 F12\n1.0\n-3.781409 3.802791 5.313923\n3.781409 -3.802791 5.313923\n3.781409 3.802791 -5.313923\nK V Ni O F\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.580116 0.830116 0.750000 O\n0.419884 0.169884 0.250000 O\n0.068894 0.818894 0.250000 F\n0.692743 0.442743 0.250000 F\n0.061076 0.805732 0.625488 F\n0.680244 0.435588 0.874512 F\n0.680244 0.805732 0.244656 F\n0.061076 0.435588 0.255344 F\n0.931106 0.181106 0.750000 F\n0.307257 0.557257 0.750000 F\n0.938924 0.194268 0.374512 F\n0.319756 0.564412 0.125488 F\n0.319756 0.194268 0.755344 F\n0.938924 0.564412 0.744656 F\n",
"nsites": 20,
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"elements": [
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"V",
"Ni",
"O",
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],
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"density": 3.0284511416711584,
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"formula_full": "K2 V2 Ni2 O2 F12",
"formula_reduced": "KVNiOF6",
"formula_anonymous": "ABCDE6",
"energy": -112.71413121,
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"spacegroup": 74
},
{
"id": "mp-781080",
"created_at": "2022-09-04T14:40:09.970608Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.723752 0.000000 0.000000\n0.000000 6.092902 0.000000\n0.000000 3.039312 9.438895\nFe O F\n8 10 6\ndirect\n0.449100 0.678497 0.385761 Fe\n0.525144 0.438136 0.866454 Fe\n0.505536 0.940442 0.877106 Fe\n0.517489 0.200034 0.352544 Fe\n0.017489 0.799966 0.647456 Fe\n0.025144 0.561864 0.133546 Fe\n0.949100 0.321503 0.614239 Fe\n0.005536 0.059558 0.122894 Fe\n0.824513 0.268421 0.211075 O\n0.803421 0.514266 0.724095 O\n0.804131 0.015666 0.722916 O\n0.698672 0.141053 0.969079 O\n0.672199 0.391248 0.464741 O\n0.324513 0.731579 0.788925 O\n0.303421 0.485734 0.275905 O\n0.304131 0.984334 0.277084 O\n0.198672 0.858947 0.030921 O\n0.172199 0.608752 0.535259 O\n0.797506 0.762206 0.226333 F\n0.689143 0.891917 0.471844 F\n0.713145 0.634792 0.980713 F\n0.297506 0.237794 0.773667 F\n0.213145 0.365208 0.019287 F\n0.189143 0.108083 0.528156 F\n",
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"formula_full": "Fe8 O10 F6",
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{
"id": "mp-1096349",
"created_at": "2022-09-04T14:40:09.976236Z",
"structure_string": "Mn1 Tl1 Pd2\n1.0\n-5.037488 5.849422 8.270153\n5.037488 -5.849422 8.270153\n5.037488 5.849422 -8.270153\nMn Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tl\n0.000000 0.237690 0.237690 Pd\n0.000000 0.762310 0.762310 Pd\n",
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{
"id": "mp-978824",
"created_at": "2022-09-04T14:40:10.010617Z",
"structure_string": "Sm2 Ru1 Au1\n1.0\n0.000000 3.573631 3.573631\n3.573631 0.000000 3.573631\n3.573631 3.573631 0.000000\nSm Ru Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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{
"id": "mp-1184321",
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"structure_string": "Eu2 Mg4\n1.0\n0.000000 4.435274 4.435274\n4.435274 0.000000 4.435274\n4.435274 4.435274 0.000000\nEu Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
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{
"id": "mp-752422",
"created_at": "2022-09-04T14:40:10.023559Z",
"structure_string": "I6 Cl6 O6\n1.0\n5.113233 -7.939597 0.000000\n5.113233 7.939597 0.000000\n-7.215013 0.000000 6.093106\nI Cl O\n6 6 6\ndirect\n0.275807 0.416170 0.752910 I\n0.583830 0.247090 0.724193 I\n0.247090 0.724193 0.583830 I\n0.752910 0.275807 0.416170 I\n0.416170 0.752910 0.275807 I\n0.724193 0.583830 0.247090 I\n0.873987 0.624520 0.919825 Cl\n0.080175 0.126013 0.375480 Cl\n0.624520 0.919825 0.873987 Cl\n0.375480 0.080175 0.126013 Cl\n0.919825 0.873987 0.624520 Cl\n0.126013 0.375480 0.080175 Cl\n0.485706 0.312153 0.866154 O\n0.133846 0.514294 0.687847 O\n0.687847 0.133846 0.514294 O\n0.312153 0.866154 0.485706 O\n0.866154 0.485706 0.312153 O\n0.514294 0.687847 0.133846 O\n",
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{
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}