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{
"id": "mp-694897",
"created_at": "2022-09-04T14:39:27.625830Z",
"structure_string": "Cr6 Pb1 O18\n1.0\n3.700994 5.255230 0.000000\n-3.700994 5.255230 0.000000\n0.000000 2.637370 7.847497\nCr Pb O\n6 1 18\ndirect\n0.830005 0.341940 0.156024 Cr\n0.500000 0.000000 0.500000 Cr\n0.169995 0.658060 0.843976 Cr\n0.341940 0.830005 0.156024 Cr\n0.000000 0.500000 0.500000 Cr\n0.658060 0.169995 0.843976 Cr\n0.000000 0.000000 0.500000 Pb\n0.749385 0.250615 0.000000 O\n0.409086 0.918999 0.336823 O\n0.081001 0.590914 0.663177 O\n0.500000 0.000000 0.000000 O\n0.162671 0.671455 0.336690 O\n0.837329 0.328545 0.663310 O\n0.081938 0.081938 0.172146 O\n0.754136 0.754136 0.500091 O\n0.416613 0.416613 0.833260 O\n0.250615 0.749385 0.000000 O\n0.918999 0.409086 0.336823 O\n0.000000 0.500000 0.000000 O\n0.671455 0.162671 0.336690 O\n0.590914 0.081001 0.663177 O\n0.328545 0.837329 0.663310 O\n0.583387 0.583387 0.166740 O\n0.245864 0.245864 0.499909 O\n0.918062 0.918062 0.827854 O\n",
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{
"id": "mp-560711",
"created_at": "2022-09-04T14:39:27.624260Z",
"structure_string": "Sm40 S56 O4\n1.0\n-7.479052 7.479052 9.917250\n7.479052 -7.479052 9.917250\n7.479052 7.479052 -9.917250\nSm S O\n40 56 4\ndirect\n0.385093 0.114907 0.000000 Sm\n0.294232 0.699122 0.149762 Sm\n0.449275 0.810920 0.625392 Sm\n0.049360 0.199122 0.404890 Sm\n0.700640 0.050878 0.095110 Sm\n0.135093 0.635093 0.770187 Sm\n0.855530 0.705768 0.404890 Sm\n0.564471 0.426117 0.125392 Sm\n0.949122 0.044232 0.649762 Sm\n0.614907 0.614907 0.729813 Sm\n0.114907 0.385093 0.000000 Sm\n0.800725 0.926117 0.861646 Sm\n0.549360 0.144470 0.850238 Sm\n0.560920 0.435529 0.861646 Sm\n0.676117 0.314471 0.625392 Sm\n0.073883 0.935529 0.874608 Sm\n0.455768 0.550878 0.350238 Sm\n0.635093 0.864907 0.500000 Sm\n0.060920 0.199275 0.125392 Sm\n0.949275 0.323883 0.638354 Sm\n0.176117 0.550725 0.361646 Sm\n0.300725 0.439080 0.874608 Sm\n0.955768 0.605530 0.904890 Sm\n0.200640 0.105530 0.649762 Sm\n0.449122 0.799360 0.904890 Sm\n0.685529 0.310920 0.361646 Sm\n0.885093 0.885093 0.270187 Sm\n0.064471 0.939080 0.138354 Sm\n0.800878 0.205768 0.850238 Sm\n0.894470 0.544232 0.095110 Sm\n0.794232 0.644470 0.595110 Sm\n0.689080 0.050725 0.374608 Sm\n0.185529 0.823883 0.374608 Sm\n0.394470 0.299360 0.350238 Sm\n0.189080 0.814471 0.638354 Sm\n0.864907 0.364907 0.229813 Sm\n0.364907 0.135093 0.500000 Sm\n0.355530 0.950640 0.149762 Sm\n0.573883 0.699275 0.138354 Sm\n0.300878 0.450640 0.595110 Sm\n0.846139 0.738276 0.842441 S\n0.854165 0.246301 0.342441 S\n0.354165 0.011724 0.607864 S\n0.903861 0.511724 0.657559 S\n0.741635 0.523804 0.858485 S\n0.895835 0.003699 0.157559 S\n0.395338 0.562629 0.521135 S\n0.753699 0.096139 0.607864 S\n0.625000 0.726483 0.601483 S\n0.125000 0.023517 0.398517 S\n0.241635 0.383151 0.217831 S\n0.008365 0.726196 0.641515 S\n0.041494 0.874202 0.478865 S\n0.084680 0.366850 0.358485 S\n0.508365 0.866850 0.282169 S\n0.976483 0.375000 0.101483 S\n0.496301 0.604165 0.842441 S\n0.133150 0.415320 0.641515 S\n0.476196 0.334680 0.217831 S\n0.403861 0.746301 0.392136 S\n0.625000 0.226483 0.101483 S\n0.708506 0.375798 0.021135 S\n0.624202 0.645338 0.332708 S\n0.996301 0.153861 0.892136 S\n0.633150 0.991635 0.717831 S\n0.395835 0.238276 0.892136 S\n0.895338 0.374202 0.832708 S\n0.976196 0.758365 0.141515 S\n0.854662 0.875798 0.667292 S\n0.937371 0.104662 0.478865 S\n0.665320 0.883150 0.141515 S\n0.124202 0.791494 0.978865 S\n0.761724 0.653861 0.157559 S\n0.584680 0.226196 0.717831 S\n0.346139 0.503699 0.107864 S\n0.437371 0.958506 0.832708 S\n0.125000 0.523517 0.898517 S\n0.165320 0.023804 0.782169 S\n0.208506 0.187371 0.332708 S\n0.625798 0.458506 0.521135 S\n0.773804 0.491635 0.358485 S\n0.312629 0.291494 0.667292 S\n0.476483 0.375000 0.601483 S\n0.773517 0.875000 0.398517 S\n0.261724 0.104165 0.107864 S\n0.116849 0.258365 0.782169 S\n0.488276 0.145835 0.392136 S\n0.812629 0.145338 0.021135 S\n0.253699 0.645835 0.657559 S\n0.988276 0.596139 0.342441 S\n0.273517 0.875000 0.898517 S\n0.541494 0.062629 0.167292 S\n0.354662 0.687371 0.978865 S\n0.125798 0.604662 0.167292 S\n0.616850 0.834680 0.858485 S\n0.273804 0.915320 0.282169 S\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 100,
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"elements": [
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"S",
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],
"chemical_system": "O-S-Sm",
"density": 5.892535715880439,
"density_atomic": 0.04506668792973818,
"volume": 2218.933864319169,
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"formula_full": "Sm40 S56 O4",
"formula_reduced": "Sm10S14O",
"formula_anonymous": "AB10C14",
"energy": -684.71603884,
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"total_magnetization": 9.8e-06,
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"updated_at": "2021-11-28T01:34:42.351000Z",
"spacegroup": 142
},
{
"id": "mp-756360",
"created_at": "2022-09-04T14:39:27.618921Z",
"structure_string": "Na6 Co2 Si2 B2 O14\n1.0\n6.333234 0.000000 0.000000\n0.000000 5.199413 0.000000\n0.000000 0.348014 8.965022\nNa Co Si B O\n6 2 2 2 14\ndirect\n0.750000 0.236940 0.917656 Na\n0.991580 0.748134 0.737520 Na\n0.508420 0.748134 0.737520 Na\n0.491580 0.251866 0.262480 Na\n0.008420 0.251866 0.262480 Na\n0.250000 0.763060 0.082344 Na\n0.250000 0.213262 0.668464 Co\n0.750000 0.786738 0.331536 Co\n0.750000 0.286135 0.568715 Si\n0.250000 0.713865 0.431285 Si\n0.250000 0.267752 0.930976 B\n0.750000 0.732248 0.069024 B\n0.750000 0.701149 0.922067 O\n0.250000 0.032513 0.861616 O\n0.250000 0.464699 0.820315 O\n0.949907 0.220381 0.684095 O\n0.550093 0.220381 0.684095 O\n0.750000 0.596004 0.522519 O\n0.250000 0.888280 0.576906 O\n0.750000 0.111720 0.423094 O\n0.250000 0.403996 0.477481 O\n0.449907 0.779619 0.315905 O\n0.050093 0.779619 0.315905 O\n0.750000 0.535301 0.179685 O\n0.750000 0.967487 0.138384 O\n0.250000 0.298851 0.077933 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.136408027571623,
"density_atomic": 0.08807286781546085,
"volume": 295.21009869325275,
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"formula_full": "Na6 Co2 Si2 B2 O14",
"formula_reduced": "Na3CoSiBO7",
"formula_anonymous": "ABCD3E7",
"energy": -174.47020065,
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"updated_at": "2021-11-28T01:34:32.641000Z",
"spacegroup": 11
},
{
"id": "mp-27213",
"created_at": "2022-09-04T14:39:27.613009Z",
"structure_string": "Au8 Br24\n1.0\n20.812713 0.000000 0.000000\n0.000000 7.049571 0.000000\n0.000000 4.115210 8.158639\nAu Br\n8 24\ndirect\n0.710696 0.631106 0.214865 Au\n0.210696 0.368894 0.285135 Au\n0.289304 0.368894 0.785135 Au\n0.789304 0.631106 0.714865 Au\n0.538027 0.735248 0.239985 Au\n0.038027 0.264752 0.260015 Au\n0.461973 0.264752 0.760015 Au\n0.961973 0.735248 0.739985 Au\n0.767109 0.329722 0.211651 Br\n0.267109 0.670278 0.288349 Br\n0.232891 0.670278 0.788349 Br\n0.732891 0.329722 0.711651 Br\n0.811406 0.815981 0.207040 Br\n0.311406 0.184019 0.292960 Br\n0.188594 0.184019 0.792960 Br\n0.688594 0.815981 0.707040 Br\n0.894225 0.443952 0.732666 Br\n0.394225 0.556048 0.767334 Br\n0.105775 0.556048 0.267334 Br\n0.605775 0.443952 0.232666 Br\n0.060255 0.530596 0.770094 Br\n0.560255 0.469404 0.729906 Br\n0.939745 0.469404 0.229906 Br\n0.439745 0.530596 0.270094 Br\n0.021374 0.030943 0.745978 Br\n0.521374 0.969057 0.754022 Br\n0.978626 0.969057 0.254022 Br\n0.478626 0.030943 0.245978 Br\n0.856657 0.931822 0.708181 Br\n0.356657 0.068178 0.791819 Br\n0.143343 0.068178 0.291819 Br\n0.643343 0.931822 0.208181 Br\n",
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"elements": [
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],
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"density": 4.8460943068884825,
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"volume": 1197.0412087783911,
"volume_molar": 22.527345796200063,
"formula_full": "Au8 Br24",
"formula_reduced": "AuBr3",
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"energy": -83.30149164000001,
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"spacegroup": 14
},
{
"id": "mp-1246489",
"created_at": "2022-09-04T14:39:27.609892Z",
"structure_string": "Sr2 C16 N12\n1.0\n5.812547 0.000000 0.000000\n0.000000 8.422300 0.000000\n0.000000 0.000000 11.512242\nSr C N\n2 16 12\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.408903 0.000000 0.741914 C\n0.408903 0.500000 0.758086 C\n0.591097 0.000000 0.258086 C\n0.591097 0.500000 0.241914 C\n0.588813 0.000000 0.660575 C\n0.588813 0.500000 0.839425 C\n0.411187 0.000000 0.339425 C\n0.411187 0.500000 0.160575 C\n0.683209 0.143206 0.620683 C\n0.683209 0.356794 0.879317 C\n0.316791 0.143206 0.379317 C\n0.683209 0.643206 0.879317 C\n0.316791 0.856794 0.379317 C\n0.316791 0.643206 0.120683 C\n0.683209 0.856794 0.620683 C\n0.316791 0.356794 0.120683 C\n0.763986 0.261694 0.586320 N\n0.763986 0.238306 0.913680 N\n0.236014 0.261694 0.413680 N\n0.763986 0.761694 0.913680 N\n0.236014 0.738306 0.413680 N\n0.236014 0.761694 0.086320 N\n0.763986 0.738306 0.586320 N\n0.236014 0.238306 0.086320 N\n0.259949 0.000000 0.810571 N\n0.259949 0.500000 0.689429 N\n0.740051 0.000000 0.189429 N\n0.740051 0.500000 0.310571 N\n",
"nsites": 30,
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"elements": [
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"C",
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],
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"density": 1.5777735286386216,
"density_atomic": 0.053230943007213614,
"volume": 563.5819751668599,
"volume_molar": 11.313233280845518,
"formula_full": "Sr2 C16 N12",
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"formula_anonymous": "AB6C8",
"energy": -251.99371132,
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"updated_at": "2021-11-28T01:34:34.208000Z",
"spacegroup": 53
},
{
"id": "mp-1021166",
"created_at": "2022-09-04T14:39:27.601377Z",
"structure_string": "Na2 Mg12 Si2\n1.0\n5.043741 0.000000 0.000000\n0.000000 6.375303 0.000000\n0.000000 0.000000 11.009891\nNa Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.170197 Na\n0.500000 0.000000 0.670197 Na\n0.000000 0.245445 0.082178 Mg\n0.000000 0.754555 0.082178 Mg\n0.000000 0.500000 0.832498 Mg\n0.500000 0.241933 0.914620 Mg\n0.500000 0.758067 0.914620 Mg\n0.500000 0.500000 0.665002 Mg\n0.000000 0.745445 0.582178 Mg\n0.000000 0.254555 0.582178 Mg\n0.000000 0.000000 0.332498 Mg\n0.500000 0.741933 0.414620 Mg\n0.500000 0.258067 0.414620 Mg\n0.500000 0.000000 0.165002 Mg\n0.000000 0.500000 0.338706 Si\n0.000000 0.000000 0.838706 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.8471399632550116,
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"volume": 354.0271972489312,
"volume_molar": 13.325010091883428,
"formula_full": "Na2 Mg12 Si2",
"formula_reduced": "NaMg6Si",
"formula_anonymous": "ABC6",
"energy": -31.04804183,
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"spacegroup": 38
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{
"id": "mp-770706",
"created_at": "2022-09-04T14:39:27.601155Z",
"structure_string": "Li12 Mn2 Al2 O12\n1.0\n4.560379 2.804654 0.000000\n-4.560379 2.804654 0.000000\n0.000000 0.452126 9.785492\nLi Mn Al O\n12 2 2 12\ndirect\n0.684035 0.060036 0.078477 Li\n0.619535 0.931935 0.580781 Li\n0.315292 0.373291 0.573210 Li\n0.380465 0.068065 0.419219 Li\n0.373291 0.315292 0.073210 Li\n0.315965 0.939964 0.921523 Li\n0.068065 0.380465 0.919219 Li\n0.931935 0.619535 0.080781 Li\n0.060036 0.684035 0.578477 Li\n0.939964 0.315965 0.421523 Li\n0.684708 0.626709 0.426790 Li\n0.626709 0.684708 0.926790 Li\n0.002747 0.997253 0.250000 Mn\n0.997253 0.002747 0.750000 Mn\n0.660665 0.339335 0.750000 Al\n0.339335 0.660665 0.250000 Al\n0.666450 0.958283 0.361706 O\n0.718430 0.063702 0.866830 O\n0.315110 0.374891 0.372522 O\n0.281570 0.936298 0.133170 O\n0.333550 0.041717 0.638294 O\n0.374891 0.315110 0.872522 O\n0.958283 0.666450 0.861706 O\n0.936298 0.281570 0.633170 O\n0.063702 0.718430 0.366830 O\n0.041717 0.333550 0.138294 O\n0.625109 0.684890 0.127478 O\n0.684890 0.625109 0.627478 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Al-Li-Mn-O",
"density": 2.9130192075763492,
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"volume": 250.31846708029826,
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"formula_full": "Li12 Mn2 Al2 O12",
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"energy": -172.35035148,
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"spacegroup": 15
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{
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