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{
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{
"id": "mp-867174",
"created_at": "2022-09-04T14:39:05.928391Z",
"structure_string": "Sr1 Li2 Pb1\n1.0\n0.000000 3.637507 3.637507\n3.637507 0.000000 3.637507\n3.637507 3.637507 0.000000\nSr Li Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1347394",
"created_at": "2022-09-04T14:39:05.929587Z",
"structure_string": "Ca3 Fe2 Rh2 O12\n1.0\n4.420330 -4.620745 0.000000\n4.420330 4.620745 0.000000\n-0.409916 0.000000 6.381424\nCa Fe Rh O\n3 2 2 12\ndirect\n0.372733 0.627267 0.000000 Ca\n0.000000 0.372733 0.627267 Ca\n0.627267 0.000000 0.372733 Ca\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.245327 0.245327 0.245327 Rh\n0.754673 0.754673 0.754673 Rh\n0.846711 0.045116 0.712110 O\n0.712110 0.846711 0.045116 O\n0.045116 0.712110 0.846711 O\n0.153289 0.287890 0.954884 O\n0.954884 0.153289 0.287890 O\n0.287890 0.954884 0.153289 O\n0.648969 0.458151 0.769151 O\n0.769151 0.648969 0.458151 O\n0.458151 0.769151 0.648969 O\n0.351031 0.230849 0.541849 O\n0.230849 0.541849 0.351031 O\n0.541849 0.351031 0.230849 O\n",
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"volume": 260.6839494571862,
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"formula_full": "Ca3 Fe2 Rh2 O12",
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},
{
"id": "mp-554390",
"created_at": "2022-09-04T14:39:05.933463Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.979595 0.000000 0.000000\n0.000000 8.128664 0.000000\n0.000000 0.000000 11.432981\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.511161 0.040679 0.162354 Sr\n0.011161 0.459321 0.837646 Sr\n0.988839 0.959321 0.662354 Sr\n0.488839 0.540679 0.337646 Sr\n0.499613 0.663716 0.661280 Al\n0.999613 0.836284 0.338720 Al\n0.988897 0.528284 0.542812 Al\n0.500387 0.163716 0.838720 Al\n0.000387 0.336284 0.161280 Al\n0.488897 0.971716 0.457188 Al\n0.511103 0.471716 0.042812 Al\n0.011103 0.028284 0.957188 Al\n0.994241 0.701681 0.074567 Si\n0.505759 0.298319 0.574567 Si\n0.494241 0.798319 0.925433 Si\n0.005759 0.201681 0.425433 Si\n0.294155 0.157387 0.506660 N\n0.205845 0.842613 0.006660 N\n0.335462 0.481814 0.593610 N\n0.705845 0.657387 0.993340 N\n0.835462 0.018186 0.406390 N\n0.164538 0.518186 0.093610 N\n0.794155 0.342613 0.493340 N\n0.664538 0.981814 0.906390 N\n0.648651 0.368867 0.167857 O\n0.148651 0.131133 0.832143 O\n0.351349 0.868867 0.332143 O\n0.125397 0.291310 0.303793 O\n0.874603 0.791310 0.196207 O\n0.043852 0.152151 0.083333 O\n0.543852 0.347849 0.916667 O\n0.374603 0.708690 0.803793 O\n0.956148 0.652151 0.416667 O\n0.851349 0.631133 0.667857 O\n0.456148 0.847849 0.583333 O\n0.625397 0.208690 0.696207 O\n",
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"elements": [
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"N",
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],
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"density": 3.5261966560194797,
"density_atomic": 0.07779108421937492,
"volume": 462.77796949684,
"volume_molar": 7.741427980380435,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
"formula_anonymous": "ABC2D2E3",
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"updated_at": "2021-11-28T01:34:29.690000Z",
"spacegroup": 19
},
{
"id": "mp-561157",
"created_at": "2022-09-04T14:39:05.933752Z",
"structure_string": "Sr12 Y8 B16 O48\n1.0\n7.412256 0.000000 0.000000\n0.000000 8.747868 0.000000\n0.000000 0.000000 16.338639\nSr Y B O\n12 8 16 48\ndirect\n0.028080 0.664155 0.225350 Sr\n0.308565 0.651354 0.681551 Sr\n0.691435 0.348646 0.181551 Sr\n0.827137 0.851876 0.430334 Sr\n0.672863 0.351876 0.930334 Sr\n0.172863 0.148124 0.930334 Sr\n0.327137 0.648124 0.430334 Sr\n0.808565 0.848646 0.681551 Sr\n0.191435 0.151354 0.181551 Sr\n0.471920 0.164155 0.725350 Sr\n0.971920 0.335845 0.725350 Sr\n0.528080 0.835845 0.225350 Sr\n0.494975 0.176394 0.390308 Y\n0.683557 0.471358 0.557470 Y\n0.183557 0.028642 0.557470 Y\n0.505025 0.823606 0.890308 Y\n0.005025 0.676394 0.890308 Y\n0.994975 0.323606 0.390308 Y\n0.316443 0.528642 0.057470 Y\n0.816443 0.971358 0.057470 Y\n0.169924 0.955643 0.356048 B\n0.658633 0.565950 0.765964 B\n0.486426 0.125575 0.051809 B\n0.830076 0.044357 0.856048 B\n0.013574 0.625575 0.551809 B\n0.289021 0.346595 0.553717 B\n0.841367 0.065950 0.265964 B\n0.710978 0.653405 0.053717 B\n0.669924 0.544357 0.356048 B\n0.986426 0.374425 0.051809 B\n0.341367 0.434050 0.265964 B\n0.513574 0.874425 0.551809 B\n0.789022 0.153405 0.553717 B\n0.158633 0.934050 0.765964 B\n0.210979 0.846595 0.053717 B\n0.330076 0.455643 0.856048 B\n0.585781 0.452456 0.414846 O\n0.888142 0.193463 0.847035 O\n0.887510 0.972037 0.201818 O\n0.461702 0.955216 0.481416 O\n0.202768 0.467963 0.320419 O\n0.702768 0.032037 0.320419 O\n0.961702 0.544784 0.481416 O\n0.555406 0.073906 0.125783 O\n0.944594 0.573906 0.625783 O\n0.388142 0.306537 0.847035 O\n0.612490 0.472037 0.701818 O\n0.126730 0.985367 0.059222 O\n0.689235 0.988206 0.809397 O\n0.268005 0.767122 0.121679 O\n0.914219 0.952456 0.914846 O\n0.431189 0.294971 0.273196 O\n0.387510 0.527963 0.201818 O\n0.263795 0.272406 0.478432 O\n0.112490 0.027963 0.701818 O\n0.373270 0.485367 0.559222 O\n0.931189 0.205029 0.273196 O\n0.231995 0.267122 0.621679 O\n0.768005 0.732878 0.121679 O\n0.085781 0.047544 0.414846 O\n0.414219 0.547544 0.914846 O\n0.611858 0.693463 0.347035 O\n0.189235 0.511794 0.809397 O\n0.383045 0.258165 0.048007 O\n0.731995 0.232878 0.621679 O\n0.444594 0.926094 0.625783 O\n0.873270 0.014633 0.559222 O\n0.797232 0.532037 0.820419 O\n0.736205 0.727594 0.978432 O\n0.297232 0.967963 0.820419 O\n0.111858 0.806537 0.347035 O\n0.568811 0.705029 0.773196 O\n0.116955 0.758165 0.548007 O\n0.538298 0.044784 0.981416 O\n0.055406 0.426094 0.125783 O\n0.068811 0.794971 0.773196 O\n0.038298 0.455216 0.981416 O\n0.626730 0.514633 0.059222 O\n0.763795 0.227594 0.478432 O\n0.616955 0.741835 0.548007 O\n0.883045 0.241835 0.048007 O\n0.310765 0.011794 0.309397 O\n0.810765 0.488206 0.309397 O\n0.236205 0.772406 0.978432 O\n",
"nsites": 84,
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"elements": [
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"Y",
"B",
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],
"chemical_system": "B-O-Sr-Y",
"density": 4.237683214196365,
"density_atomic": 0.0792886050761274,
"volume": 1059.4208325313462,
"volume_molar": 7.595215925690659,
"formula_full": "Sr12 Y8 B16 O48",
"formula_reduced": "Sr3Y2(BO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -698.6975097,
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"updated_at": "2021-11-28T01:34:30.194000Z",
"spacegroup": 33
},
{
"id": "mp-8198",
"created_at": "2022-09-04T14:39:05.936658Z",
"structure_string": "Rb12 Cu20 O16\n1.0\n7.476453 0.000000 0.000000\n0.000000 9.959583 0.000000\n0.000000 4.126931 13.888486\nRb Cu O\n12 20 16\ndirect\n0.833948 0.398426 0.092856 Rb\n0.333948 0.601574 0.407144 Rb\n0.166052 0.601574 0.907144 Rb\n0.666052 0.398426 0.592856 Rb\n0.212330 0.227775 0.582396 Rb\n0.712330 0.772225 0.917604 Rb\n0.787670 0.772225 0.417604 Rb\n0.287670 0.227775 0.082396 Rb\n0.912433 0.175415 0.893707 Rb\n0.412433 0.824585 0.606293 Rb\n0.087567 0.824585 0.106293 Rb\n0.587567 0.175415 0.393707 Rb\n0.582745 0.435387 0.877614 Cu\n0.202235 0.960815 0.378753 Cu\n0.797765 0.039185 0.621247 Cu\n0.297765 0.960815 0.878753 Cu\n0.058480 0.201066 0.363939 Cu\n0.558480 0.798934 0.136061 Cu\n0.941520 0.798934 0.636061 Cu\n0.441520 0.201066 0.863939 Cu\n0.170097 0.437180 0.242111 Cu\n0.670097 0.562820 0.257889 Cu\n0.829903 0.562820 0.757889 Cu\n0.329903 0.437180 0.742111 Cu\n0.954298 0.067946 0.233104 Cu\n0.454298 0.932054 0.266896 Cu\n0.045702 0.932054 0.766896 Cu\n0.545702 0.067946 0.733104 Cu\n0.417255 0.564613 0.122386 Cu\n0.917255 0.435387 0.377614 Cu\n0.702235 0.039185 0.121247 Cu\n0.082745 0.564613 0.622386 Cu\n0.809860 0.496106 0.888813 O\n0.309860 0.503894 0.611187 O\n0.190140 0.503894 0.111187 O\n0.690140 0.496106 0.388813 O\n0.531953 0.027692 0.865515 O\n0.031953 0.972308 0.634485 O\n0.468047 0.972308 0.134485 O\n0.968047 0.027692 0.365515 O\n0.650359 0.631074 0.124179 O\n0.150359 0.368926 0.375821 O\n0.349641 0.368926 0.875821 O\n0.849641 0.631074 0.624179 O\n0.931430 0.107072 0.101889 O\n0.431430 0.892928 0.398111 O\n0.068570 0.892928 0.898111 O\n0.568570 0.107072 0.601889 O\n",
"nsites": 48,
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"elements": [
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"density": 4.0985219333637115,
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"volume": 1034.1693638212278,
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"formula_full": "Rb12 Cu20 O16",
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"energy": -224.90645802,
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"updated_at": "2021-11-28T01:34:44.602000Z",
"spacegroup": 14
},
{
"id": "mp-510122",
"created_at": "2022-09-04T14:39:05.939073Z",
"structure_string": "Ce2 Pu8 Co6\n1.0\n-2.868290 4.713552 5.690981\n2.868290 -4.713552 5.690981\n2.868290 4.713552 -5.690981\nCe Pu Co\n2 8 6\ndirect\n0.500000 0.750000 0.250000 Ce\n0.500000 0.250000 0.750000 Ce\n0.675898 0.769743 0.906155 Pu\n0.134321 0.920007 0.214314 Pu\n0.865679 0.079993 0.785686 Pu\n0.324102 0.230257 0.093845 Pu\n0.294307 0.579993 0.714314 Pu\n0.705693 0.420007 0.285686 Pu\n0.863589 0.269743 0.593845 Pu\n0.136411 0.730257 0.406155 Pu\n0.000000 0.250000 0.250000 Co\n0.000000 0.750000 0.750000 Co\n0.175108 0.333496 0.841612 Co\n0.491884 0.833496 0.658388 Co\n0.508116 0.166504 0.341612 Co\n0.824892 0.666504 0.158388 Co\n",
"nsites": 16,
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"density": 13.951817132257803,
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"volume": 307.7644751728561,
"volume_molar": 11.583756190115407,
"formula_full": "Ce2 Pu8 Co6",
"formula_reduced": "CePu4Co3",
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"energy": -163.25998014,
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"updated_at": "2021-11-28T01:34:39.732000Z",
"spacegroup": 72
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{
"id": "mp-725076",
"created_at": "2022-09-04T14:39:05.943151Z",
"structure_string": "K1 Mn1 H5 S2 O10\n1.0\n6.257170 0.000000 0.000000\n2.183895 6.354889 0.000000\n1.135872 0.371367 6.872070\nK Mn H S O\n1 1 5 2 10\ndirect\n0.600184 0.815845 0.924800 K\n0.976423 0.150438 0.215876 Mn\n0.747742 0.186718 0.688676 H\n0.610616 0.743263 0.504347 H\n0.308573 0.125939 0.434588 H\n0.347090 0.280190 0.257341 H\n0.318162 0.724518 0.283035 H\n0.924585 0.794015 0.324817 S\n0.027849 0.273648 0.757673 S\n0.304808 0.151731 0.289952 O\n0.222997 0.089244 0.682525 O\n0.717192 0.236187 0.426312 O\n0.131152 0.842264 0.154444 O\n0.773153 0.409973 0.322888 O\n0.341944 0.645245 0.415886 O\n0.055356 0.308072 0.965627 O\n0.104374 0.688759 0.496168 O\n0.719836 0.800689 0.547037 O\n0.801965 0.181261 0.818007 O\n",
"nsites": 19,
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"formula_full": "K1 Mn1 H5 S2 O10",
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{
"id": "mp-7768",
"created_at": "2022-09-04T14:39:05.944067Z",
"structure_string": "Th2 Se1 N2\n1.0\n2.022784 -3.503564 0.000000\n2.022784 3.503564 0.000000\n0.000000 0.000000 7.199714\nTh Se N\n2 1 2\ndirect\n0.666667 0.333333 0.703462 Th\n0.333333 0.666667 0.296538 Th\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.626157 N\n0.666667 0.333333 0.373843 N\n",
"nsites": 5,
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"elements": [
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"density": 9.292189601063155,
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"formula_full": "Th2 Se1 N2",
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{
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{
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}