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{
"id": "mp-12602",
"created_at": "2022-09-04T14:47:58.097614Z",
"structure_string": "Pr1 Zn5\n1.0\n2.709713 -4.693361 0.000000\n2.709713 4.693361 0.000000\n0.000000 0.000000 4.275472\nPr Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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{
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{
"id": "mp-1202876",
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"structure_string": "Co8 H8 C4 O20\n1.0\n-0.728258 0.000000 3.111255\n10.744020 0.000000 -3.519651\n0.000000 12.306090 0.000000\nCo H C O\n8 8 4 20\ndirect\n0.783171 0.982709 0.213507 Co\n0.216829 0.517291 0.713507 Co\n0.216829 0.017291 0.786493 Co\n0.783171 0.482709 0.286493 Co\n0.938771 0.714675 0.112834 Co\n0.061229 0.785325 0.612834 Co\n0.061229 0.285325 0.887166 Co\n0.938771 0.214675 0.387166 Co\n0.247964 0.108153 0.981417 H\n0.752036 0.391847 0.481417 H\n0.752036 0.891847 0.018583 H\n0.247964 0.608153 0.518583 H\n0.935386 0.500545 0.899255 H\n0.064614 0.999455 0.399255 H\n0.064614 0.499455 0.100745 H\n0.935386 0.000545 0.600745 H\n0.021273 0.758836 0.368082 C\n0.978727 0.741164 0.868082 C\n0.978727 0.241164 0.631918 C\n0.021273 0.258836 0.131918 C\n0.750863 0.625164 0.379806 O\n0.249137 0.874836 0.879806 O\n0.249137 0.374836 0.620194 O\n0.750863 0.125164 0.120194 O\n0.147719 0.810217 0.269221 O\n0.852281 0.689783 0.769221 O\n0.852281 0.189783 0.730779 O\n0.147719 0.310217 0.230779 O\n0.161836 0.841704 0.448831 O\n0.838164 0.658296 0.948831 O\n0.838164 0.158296 0.551169 O\n0.161836 0.341704 0.051169 O\n0.166853 0.574961 0.153769 O\n0.833147 0.925039 0.653769 O\n0.833147 0.425039 0.846231 O\n0.166853 0.074961 0.346231 O\n0.697489 0.856155 0.092619 O\n0.302511 0.643845 0.592619 O\n0.302511 0.143845 0.907381 O\n0.697489 0.356155 0.407381 O\n",
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"volume": 379.81727775700466,
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"formula_full": "Co8 H8 C4 O20",
"formula_reduced": "Co2H2CO5",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 14
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{
"id": "mp-1111017",
"created_at": "2022-09-04T14:47:58.123817Z",
"structure_string": "K1 Na2 Co1 F6\n1.0\n6.070525 0.000000 0.000000\n3.035263 5.257229 0.000000\n3.035263 1.752410 4.956563\nK Na Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.216284 0.783716 0.216284 F\n0.783716 0.783716 0.216284 F\n0.783716 0.216284 0.783716 F\n0.783716 0.216284 0.216284 F\n0.216284 0.783716 0.783716 F\n0.216284 0.216284 0.783716 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Co-F-K-Na",
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"density_atomic": 0.06321734064792803,
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"formula_full": "K1 Na2 Co1 F6",
"formula_reduced": "KNa2CoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.763438230000006,
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"spacegroup": 225
},
{
"id": "mp-776094",
"created_at": "2022-09-04T14:47:58.124504Z",
"structure_string": "Li2 Fe2 F8\n1.0\n5.042372 0.000000 0.000000\n-0.216346 5.120507 0.000000\n-0.818039 -0.134944 5.062620\nLi Fe F\n2 2 8\ndirect\n0.753272 0.022326 0.682908 Li\n0.246728 0.977674 0.317092 Li\n0.780631 0.456683 0.199841 Fe\n0.219369 0.543317 0.800159 Fe\n0.600249 0.159868 0.318868 F\n0.044390 0.262033 0.006408 F\n0.088554 0.285424 0.509417 F\n0.563868 0.357267 0.828512 F\n0.436132 0.642733 0.171488 F\n0.911446 0.714576 0.490583 F\n0.955610 0.737967 0.993592 F\n0.399751 0.840132 0.681132 F\n",
"nsites": 12,
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],
"chemical_system": "F-Fe-Li",
"density": 3.525994149878465,
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"volume": 130.71432277331746,
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"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.15406483,
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"spacegroup": 2
},
{
"id": "mp-1385378",
"created_at": "2022-09-04T14:47:58.323964Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n2.987200 0.000000 0.000000\n1.494442 8.304399 0.000000\n1.451659 0.408162 8.914431\nCa Ti O\n4 4 8\ndirect\n0.394332 0.558891 0.262846 Ca\n0.605668 0.441109 0.737154 Ca\n0.826291 0.236407 0.071578 Ca\n0.173709 0.763593 0.928422 Ca\n0.860833 0.807276 0.587199 Ti\n0.563644 0.917179 0.282807 Ti\n0.436356 0.082821 0.717193 Ti\n0.139167 0.192724 0.412801 Ti\n0.596240 0.246954 0.556121 O\n0.815847 0.922638 0.798215 O\n0.184153 0.077362 0.201785 O\n0.403760 0.753046 0.443879 O\n0.226064 0.648927 0.703112 O\n0.036810 0.769697 0.184822 O\n0.773936 0.351073 0.296888 O\n0.963190 0.230303 0.815178 O\n",
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"elements": [
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],
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"density": 3.602639088260512,
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"volume": 221.1394045498178,
"volume_molar": 8.32332888613492,
"formula_full": "Ca4 Ti4 O8",
"formula_reduced": "CaTiO2",
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"energy": -118.9854654,
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"spacegroup": 2
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{
"id": "mp-26062",
"created_at": "2022-09-04T14:47:58.120966Z",
"structure_string": "Mn4 P6 O24\n1.0\n7.780506 -4.079675 0.000000\n7.780506 4.079675 0.000000\n5.641346 0.000000 6.734630\nMn P O\n4 6 24\ndirect\n0.650246 0.650246 0.650246 Mn\n0.349754 0.349754 0.349754 Mn\n0.857060 0.857060 0.857060 Mn\n0.142940 0.142940 0.142940 Mn\n0.538629 0.963377 0.250830 P\n0.461371 0.036623 0.749170 P\n0.036623 0.749170 0.461371 P\n0.963377 0.250830 0.538629 P\n0.250830 0.538629 0.963377 P\n0.749170 0.461371 0.036623 P\n0.167083 0.210827 0.525193 O\n0.746744 0.868798 0.114280 O\n0.210827 0.525193 0.167083 O\n0.618985 0.008861 0.799712 O\n0.008861 0.799712 0.618985 O\n0.868798 0.114280 0.746744 O\n0.832917 0.789173 0.474807 O\n0.114280 0.746744 0.868798 O\n0.131202 0.885720 0.253256 O\n0.525193 0.167083 0.210827 O\n0.253256 0.131202 0.885720 O\n0.491718 0.177074 0.530887 O\n0.789173 0.474807 0.832917 O\n0.508282 0.822926 0.469113 O\n0.822926 0.469113 0.508282 O\n0.381015 0.991139 0.200288 O\n0.177074 0.530887 0.491718 O\n0.474807 0.832917 0.789173 O\n0.991139 0.200288 0.381015 O\n0.885720 0.253256 0.131202 O\n0.530887 0.491718 0.177074 O\n0.469113 0.508282 0.822926 O\n0.200288 0.381015 0.991139 O\n0.799712 0.618985 0.008861 O\n",
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"formula_full": "Mn4 P6 O24",
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"updated_at": "2021-11-28T01:38:21.351000Z",
"spacegroup": 148
},
{
"id": "mp-753364",
"created_at": "2022-09-04T14:47:58.174972Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n-2.677023 4.391356 -0.048492\n-2.036575 -0.034425 4.831859\n5.833251 4.258533 4.788381\nLi Mn O F\n8 4 8 4\ndirect\n0.872935 0.202446 0.289019 Li\n0.372978 0.702426 0.789037 Li\n0.411894 0.363867 0.127560 Li\n0.911821 0.863903 0.627597 Li\n0.613988 0.798481 0.198335 Li\n0.113884 0.298398 0.698382 Li\n0.138357 0.611387 0.376087 Li\n0.638399 0.111327 0.876097 Li\n0.850304 0.545570 0.945167 Mn\n0.138037 0.954012 0.039585 Mn\n0.350276 0.045821 0.445163 Mn\n0.638098 0.454103 0.539597 Mn\n0.793834 0.193468 0.060030 O\n0.293696 0.693590 0.560022 O\n0.480058 0.746121 0.003852 O\n0.979988 0.246296 0.503866 O\n0.491600 0.369274 0.356091 O\n0.991549 0.869241 0.856071 O\n0.260919 0.006262 0.238476 O\n0.760891 0.506286 0.738454 O\n0.980712 0.576809 0.163914 F\n0.480772 0.076734 0.663916 F\n0.768705 0.828892 0.400641 F\n0.268707 0.328885 0.900640 F\n",
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"volume": 222.53260025570466,
"volume_molar": 5.583844343452772,
"formula_full": "Li8 Mn4 O8 F4",
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"formula_anonymous": "ABC2D2",
"energy": -156.81777547,
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"updated_at": "2021-11-28T01:38:21.819000Z",
"spacegroup": 1
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{
"id": "mp-728486",
"created_at": "2022-09-04T14:47:58.493878Z",
"structure_string": "Ca18 Mg2 P14 O56\n1.0\n12.840332 -5.225196 0.000000\n12.840332 5.225196 0.000000\n10.714011 0.000000 8.796975\nCa Mg P O\n18 2 14 56\ndirect\n0.965821 0.530621 0.987977 Ca\n0.530621 0.987977 0.965821 Ca\n0.987977 0.965821 0.530621 Ca\n0.465821 0.487977 0.030621 Ca\n0.487977 0.030621 0.465821 Ca\n0.030621 0.465821 0.487977 Ca\n0.069248 0.654319 0.081883 Ca\n0.654319 0.081883 0.069248 Ca\n0.081883 0.069248 0.654319 Ca\n0.569248 0.581883 0.154319 Ca\n0.581883 0.154319 0.569248 Ca\n0.154319 0.569248 0.581883 Ca\n0.939996 0.344660 0.911554 Ca\n0.344660 0.911554 0.939996 Ca\n0.911554 0.939996 0.344660 Ca\n0.439996 0.411554 0.844660 Ca\n0.411554 0.844660 0.439996 Ca\n0.844660 0.439996 0.411554 Ca\n0.500199 0.500199 0.500199 Mg\n0.000199 0.000199 0.000199 Mg\n0.746112 0.746112 0.746112 P\n0.246112 0.246112 0.246112 P\n0.810296 0.318641 0.779072 P\n0.318641 0.779072 0.810296 P\n0.779072 0.810296 0.318641 P\n0.310296 0.279072 0.818641 P\n0.279072 0.818641 0.310296 P\n0.818641 0.310296 0.279072 P\n0.726227 0.181278 0.690706 P\n0.181278 0.690706 0.726227 P\n0.690706 0.726227 0.181278 P\n0.226227 0.190706 0.681278 P\n0.190706 0.681278 0.226227 P\n0.681278 0.226227 0.190706 P\n0.704562 0.704562 0.704562 O\n0.204562 0.204562 0.204562 O\n0.608892 0.780686 0.888617 O\n0.780686 0.888617 0.608892 O\n0.888617 0.608892 0.780686 O\n0.108892 0.388617 0.280686 O\n0.388617 0.280686 0.108892 O\n0.280686 0.108892 0.388617 O\n0.861330 0.397549 0.766427 O\n0.397549 0.766427 0.861330 O\n0.766427 0.861330 0.397549 O\n0.361330 0.266427 0.897549 O\n0.266427 0.897549 0.361330 O\n0.897549 0.361330 0.266427 O\n0.636047 0.375575 0.856351 O\n0.375575 0.856351 0.636047 O\n0.856351 0.636047 0.375575 O\n0.136047 0.356351 0.875575 O\n0.356351 0.875575 0.136047 O\n0.875575 0.136047 0.356351 O\n0.884985 0.340184 0.614959 O\n0.340184 0.614959 0.884985 O\n0.614959 0.884985 0.340184 O\n0.384985 0.114959 0.840184 O\n0.114959 0.840184 0.384985 O\n0.840184 0.384985 0.114959 O\n0.878567 0.141902 0.873783 O\n0.141902 0.873783 0.878567 O\n0.873783 0.878567 0.141902 O\n0.378567 0.373783 0.641902 O\n0.373783 0.641902 0.378567 O\n0.641902 0.378567 0.373783 O\n0.701961 0.085913 0.692221 O\n0.085913 0.692221 0.701961 O\n0.692221 0.701961 0.085913 O\n0.201961 0.192221 0.585913 O\n0.192221 0.585913 0.201961 O\n0.585913 0.201961 0.192221 O\n0.897961 0.146621 0.593973 O\n0.146621 0.593973 0.897961 O\n0.593973 0.897961 0.146621 O\n0.397961 0.093973 0.646621 O\n0.093973 0.646621 0.397961 O\n0.646621 0.397961 0.093973 O\n0.665432 0.138818 0.857613 O\n0.138818 0.857613 0.665432 O\n0.857613 0.665432 0.138818 O\n0.165432 0.357613 0.638818 O\n0.357613 0.638818 0.165432 O\n0.638818 0.165432 0.357613 O\n0.635918 0.357092 0.614552 O\n0.357092 0.614552 0.635918 O\n0.614552 0.635918 0.357092 O\n0.135918 0.114552 0.857092 O\n0.114552 0.857092 0.135918 O\n0.857092 0.135918 0.114552 O\n",
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