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{
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"results": [
{
"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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"elements": [
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"O"
],
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"density": 1.9640250008532656,
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"volume": 273.25838561943766,
"volume_molar": 8.66105506342428,
"formula_full": "K1 Mn1 H5 S2 O10",
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"updated_at": "2021-11-28T01:34:30.984000Z",
"spacegroup": 1
},
{
"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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"elements": [
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"Pu",
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],
"chemical_system": "Ce-Co-Pu",
"density": 13.951817132257803,
"density_atomic": 0.05198780655569032,
"volume": 307.7644751728561,
"volume_molar": 11.583756190115407,
"formula_full": "Ce2 Pu8 Co6",
"formula_reduced": "CePu4Co3",
"formula_anonymous": "AB3C4",
"energy": -163.25998014,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.732000Z",
"spacegroup": 72
},
{
"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,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"O"
],
"chemical_system": "Cu-O-Rb",
"density": 4.0985219333637115,
"density_atomic": 0.046414061061179866,
"volume": 1034.1693638212278,
"volume_molar": 12.974819747106427,
"formula_full": "Rb12 Cu20 O16",
"formula_reduced": "Rb3Cu5O4",
"formula_anonymous": "A3B4C5",
"energy": -224.90645802,
"energy_per_atom": -4.68555120875,
"energy_above_hull": null,
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"energy_uncorrected": -213.91445802000004,
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"updated_at": "2021-11-28T01:34:44.602000Z",
"spacegroup": 14
},
{
"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",
"O"
],
"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-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",
"nsites": 36,
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"elements": [
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"N",
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],
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"density": 3.5261966560194797,
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"volume": 462.77796949684,
"volume_molar": 7.741427980380435,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
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"energy": -278.89134209,
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"spacegroup": 19
},
{
"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",
"nsites": 19,
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"elements": [
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"volume": 260.6839494571862,
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"formula_full": "Ca3 Fe2 Rh2 O12",
"formula_reduced": "Ca3Fe2(RhO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -129.78467206,
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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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"formula_full": "Sr1 Li2 Pb1",
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{
"id": "mp-1247049",
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"structure_string": "K1 Sr1 N1\n1.0\n0.000000 -2.409619 3.289747\n2.620757 -3.115153 0.245617\n5.362655 2.190541 4.131842\nK Sr N\n1 1 1\ndirect\n0.115319 0.719023 0.050339 K\n0.651598 0.258305 0.438499 Sr\n0.363083 0.968672 0.305163 N\n",
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{
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