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{
"id": "mp-1113775",
"created_at": "2022-09-04T14:40:23.026504Z",
"structure_string": "Rb2 Al1 In1 F6\n1.0\n0.000000 4.495834 4.495834\n4.495834 0.000000 4.495834\n4.495834 4.495834 0.000000\nRb Al In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.205140 0.205140 0.794860 F\n0.205140 0.794860 0.794860 F\n0.794860 0.794860 0.205140 F\n0.205140 0.794860 0.205140 F\n0.794860 0.205140 0.794860 F\n0.794860 0.205140 0.205140 F\n",
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{
"id": "mp-1175325",
"created_at": "2022-09-04T14:40:26.246010Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.320360 -0.102930 0.018182\n-1.935580 7.334692 -1.468389\n0.019119 -0.023131 5.727712\nLi Mn O\n7 5 12\ndirect\n0.666659 0.666664 0.166670 Li\n0.494461 0.991546 0.753873 Li\n0.838933 0.341795 0.579471 Li\n0.116329 0.648030 0.402579 Li\n0.217020 0.685294 0.930767 Li\n0.510623 0.982502 0.248983 Li\n0.822663 0.350797 0.084360 Li\n0.992213 0.991928 0.003251 Mn\n0.341123 0.341406 0.330106 Mn\n0.666709 0.666658 0.666544 Mn\n0.328275 0.336199 0.834044 Mn\n0.005124 0.997230 0.499312 Mn\n0.094218 0.851302 0.712223 O\n0.239039 0.482026 0.621126 O\n0.374886 0.166408 0.541669 O\n0.958483 0.166938 0.791670 O\n0.738021 0.506582 0.387059 O\n0.595299 0.826711 0.946244 O\n0.096781 0.851178 0.219149 O\n0.236537 0.482161 0.114218 O\n0.415920 0.189511 0.040260 O\n0.917309 0.143799 0.293076 O\n0.680452 0.479740 0.855359 O\n0.652923 0.853596 0.477986 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.8508237487261874,
"density_atomic": 0.1080142133156409,
"volume": 222.19298056512997,
"volume_molar": 5.575322520196488,
"formula_full": "Li7 Mn5 O12",
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"energy": -169.89379268,
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"updated_at": "2021-11-28T01:34:53.668000Z",
"spacegroup": 2
},
{
"id": "mp-761159",
"created_at": "2022-09-04T14:40:14.480940Z",
"structure_string": "Mn16 O8 F16\n1.0\n8.835245 0.000000 0.000000\n-2.929307 8.414191 0.000000\n-2.965678 -4.194241 7.295427\nMn O F\n16 8 16\ndirect\n0.727088 0.189613 0.954578 Mn\n0.966931 0.962044 0.961252 Mn\n0.988398 0.481887 0.508666 Mn\n0.488985 0.516047 0.003232 Mn\n0.722378 0.477400 0.736469 Mn\n0.794086 0.041726 0.249915 Mn\n0.535183 0.261588 0.311266 Mn\n0.039001 0.248218 0.768341 Mn\n0.777894 0.729864 0.497444 Mn\n0.249808 0.281862 0.525819 Mn\n0.955415 0.734846 0.192065 Mn\n0.481406 0.775918 0.730845 Mn\n0.483920 0.022680 0.517543 Mn\n0.222730 0.974281 0.751695 Mn\n0.279436 0.531202 0.235270 Mn\n0.228373 0.758836 0.021064 Mn\n0.000951 0.255545 0.521456 O\n0.960741 0.716562 0.956229 O\n0.454497 0.000788 0.731486 O\n0.775954 0.513242 0.536039 O\n0.731741 0.957689 0.976364 O\n0.462297 0.244837 0.508267 O\n0.254784 0.527871 0.991017 O\n0.981175 0.979279 0.733265 O\n0.780278 0.241504 0.738629 F\n0.302195 0.243637 0.772096 F\n0.504669 0.560954 0.780862 F\n0.747723 0.272587 0.220676 F\n0.054873 0.022444 0.266866 F\n0.715168 0.453415 0.009427 F\n0.547556 0.771441 0.498411 F\n0.228317 0.720202 0.767311 F\n0.485960 0.450689 0.222301 F\n0.288801 0.043863 0.045545 F\n0.239517 0.508901 0.456244 F\n0.733012 0.773101 0.244588 F\n0.534803 0.984899 0.269002 F\n0.028819 0.275114 0.059943 F\n0.012679 0.725219 0.442737 F\n0.232456 0.768204 0.285777 F\n",
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"volume": 542.3525410207312,
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"formula_full": "Mn16 O8 F16",
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"energy": -317.02172044,
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"spacegroup": 1
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{
"id": "mp-1198476",
"created_at": "2022-09-04T14:40:14.730139Z",
"structure_string": "Ce8 Sn24 Ru8\n1.0\n9.831080 0.000000 0.000000\n0.000000 9.831080 0.000000\n0.000000 0.000000 9.831080\nCe Sn Ru\n8 24 8\ndirect\n0.000000 0.500000 0.750000 Ce\n0.500000 0.250000 0.000000 Ce\n0.750000 0.000000 0.500000 Ce\n0.000000 0.500000 0.250000 Ce\n0.500000 0.750000 0.000000 Ce\n0.250000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.817455 0.344240 0.500000 Sn\n0.655760 0.500000 0.817455 Sn\n0.500000 0.182545 0.655760 Sn\n0.182545 0.655760 0.500000 Sn\n0.344240 0.500000 0.182545 Sn\n0.500000 0.817455 0.344240 Sn\n0.817455 0.655760 0.500000 Sn\n0.655760 0.500000 0.182545 Sn\n0.182545 0.344240 0.500000 Sn\n0.344240 0.500000 0.817455 Sn\n0.500000 0.817455 0.655760 Sn\n0.500000 0.182545 0.344240 Sn\n0.317455 0.000000 0.844240 Sn\n0.155760 0.317455 0.000000 Sn\n0.000000 0.155760 0.682545 Sn\n0.682545 0.000000 0.155760 Sn\n0.844240 0.682545 0.000000 Sn\n0.000000 0.844240 0.317455 Sn\n0.317455 0.000000 0.155760 Sn\n0.155760 0.682545 0.000000 Sn\n0.682545 0.000000 0.844240 Sn\n0.844240 0.317455 0.000000 Sn\n0.000000 0.155760 0.317455 Sn\n0.000000 0.844240 0.682545 Sn\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ce-Ru-Sn",
"density": 8.351020351726445,
"density_atomic": 0.04209749953550621,
"volume": 950.1751990343957,
"volume_molar": 14.305221988115367,
"formula_full": "Ce8 Sn24 Ru8",
"formula_reduced": "CeSn3Ru",
"formula_anonymous": "ABC3",
"energy": -238.70214478000003,
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"updated_at": "2021-11-28T01:34:53.668000Z",
"spacegroup": 223
},
{
"id": "mp-559462",
"created_at": "2022-09-04T14:40:32.951678Z",
"structure_string": "Cr4 Hg12 Pb8 O32\n1.0\n22.394206 0.000000 0.000000\n0.000000 6.576206 0.000000\n0.000000 2.404240 6.783086\nCr Hg Pb O\n4 12 8 32\ndirect\n0.388596 0.414764 0.864599 Cr\n0.888596 0.585236 0.635401 Cr\n0.111404 0.414764 0.364599 Cr\n0.611404 0.585236 0.135401 Cr\n0.055953 0.495069 0.825156 Hg\n0.717902 0.640642 0.600710 Hg\n0.944047 0.504931 0.174844 Hg\n0.217902 0.359358 0.899290 Hg\n0.861914 0.073750 0.128450 Hg\n0.638086 0.073750 0.628450 Hg\n0.282098 0.359358 0.399290 Hg\n0.782098 0.640642 0.100710 Hg\n0.138086 0.926250 0.871550 Hg\n0.555953 0.504931 0.674844 Hg\n0.361914 0.926250 0.371550 Hg\n0.444047 0.495069 0.325156 Hg\n0.521749 0.028515 0.240636 Pb\n0.798568 0.166463 0.572529 Pb\n0.978251 0.028515 0.740636 Pb\n0.021749 0.971485 0.259364 Pb\n0.298568 0.833537 0.927471 Pb\n0.201432 0.833537 0.427471 Pb\n0.478251 0.971485 0.759364 Pb\n0.701432 0.166463 0.072529 Pb\n0.456440 0.316400 0.940588 O\n0.642409 0.733474 0.256585 O\n0.043560 0.316400 0.440588 O\n0.041724 0.172137 0.921097 O\n0.956440 0.683600 0.559412 O\n0.357591 0.266526 0.743415 O\n0.458276 0.172137 0.421097 O\n0.894618 0.326011 0.780121 O\n0.857591 0.733474 0.756585 O\n0.543560 0.683600 0.059412 O\n0.845107 0.587544 0.444154 O\n0.785885 0.971048 0.009302 O\n0.105382 0.673989 0.219879 O\n0.224293 0.685654 0.791689 O\n0.142409 0.266526 0.243415 O\n0.345107 0.412456 0.055846 O\n0.154893 0.412456 0.555846 O\n0.714115 0.971048 0.509302 O\n0.775707 0.314346 0.208311 O\n0.605382 0.326011 0.280121 O\n0.067490 0.823208 0.731712 O\n0.567490 0.176792 0.768288 O\n0.432510 0.823208 0.231712 O\n0.285885 0.028952 0.490698 O\n0.932510 0.176792 0.268288 O\n0.958276 0.827863 0.078903 O\n0.654893 0.587544 0.944154 O\n0.724293 0.314346 0.708311 O\n0.214115 0.028952 0.990698 O\n0.541724 0.827863 0.578903 O\n0.394618 0.673989 0.719879 O\n0.275707 0.685654 0.291689 O\n",
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"formula_full": "Cr4 Hg12 Pb8 O32",
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{
"id": "mp-1203031",
"created_at": "2022-09-04T14:39:57.790153Z",
"structure_string": "Sn12 S28\n1.0\n6.640491 11.509641 0.000000\n-6.640491 11.509641 0.000000\n0.000000 5.010397 15.261215\nSn S\n12 28\ndirect\n0.767702 0.445335 0.232401 Sn\n0.445335 0.767702 0.732401 Sn\n0.503145 0.432175 0.235716 Sn\n0.432175 0.503145 0.735716 Sn\n0.192130 0.581364 0.255907 Sn\n0.581364 0.192130 0.755907 Sn\n0.781781 0.169433 0.232467 Sn\n0.169433 0.781781 0.732467 Sn\n0.925704 0.859742 0.255601 Sn\n0.859742 0.925704 0.755601 Sn\n0.913335 0.593052 0.256925 Sn\n0.593052 0.913335 0.756925 Sn\n0.661098 0.326163 0.340954 S\n0.326163 0.661098 0.840954 S\n0.105028 0.761118 0.322946 S\n0.761118 0.105028 0.822946 S\n0.780425 0.784127 0.308091 S\n0.784127 0.780425 0.808091 S\n0.099259 0.450766 0.312699 S\n0.450766 0.099259 0.812699 S\n0.907797 0.266219 0.168360 S\n0.266219 0.907797 0.668360 S\n0.342320 0.481716 0.360444 S\n0.481716 0.342320 0.860444 S\n0.808162 0.479743 0.360454 S\n0.479743 0.808162 0.860454 S\n0.595021 0.243093 0.180687 S\n0.243093 0.595021 0.680687 S\n0.035125 0.701445 0.149086 S\n0.701445 0.035125 0.649086 S\n0.588349 0.566237 0.163408 S\n0.566237 0.588349 0.663408 S\n0.812039 0.011356 0.359865 S\n0.011356 0.812039 0.859865 S\n0.905105 0.016849 0.129133 S\n0.016849 0.905105 0.629133 S\n0.860387 0.572037 0.130704 S\n0.572037 0.860387 0.630704 S\n0.351663 0.520653 0.131652 S\n0.520653 0.351663 0.631652 S\n",
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"formula_full": "Sn12 S28",
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"spacegroup": 9
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{
"id": "mp-20897",
"created_at": "2022-09-04T14:40:22.924611Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n3.909175 0.000000 0.000000\n0.000000 7.720640 0.000000\n0.000000 0.000000 11.972045\nBa Y Cu O\n4 2 6 13\ndirect\n0.500000 0.242769 0.187700 Ba\n0.500000 0.757231 0.812300 Ba\n0.500000 0.757231 0.187700 Ba\n0.500000 0.242769 0.812300 Ba\n0.500000 0.749023 0.500000 Y\n0.500000 0.250977 0.500000 Y\n0.000000 0.500000 0.359967 Cu\n0.000000 0.500000 0.640033 Cu\n0.000000 0.000000 0.359845 Cu\n0.000000 0.000000 0.640155 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.149415 O\n0.000000 0.500000 0.850585 O\n0.000000 0.000000 0.158442 O\n0.000000 0.000000 0.841558 O\n0.500000 0.500000 0.379297 O\n0.500000 0.500000 0.620703 O\n0.500000 0.000000 0.379086 O\n0.500000 0.000000 0.620914 O\n0.000000 0.250306 0.620258 O\n0.000000 0.749694 0.379742 O\n0.000000 0.250306 0.379742 O\n0.000000 0.749694 0.620258 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 25,
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"formula_full": "Ba4 Y2 Cu6 O13",
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},
{
"id": "mp-1227588",
"created_at": "2022-09-04T14:40:18.818035Z",
"structure_string": "Ca4 Mn3 Sb1 O12\n1.0\n-5.409822 -0.002981 0.068768\n-0.071325 0.006365 -5.502948\n-0.003978 -7.713707 0.009192\nCa Mn Sb O\n4 3 1 12\ndirect\n0.992907 0.958521 0.733149 Ca\n0.007095 0.041466 0.266851 Ca\n0.511375 0.449258 0.733936 Ca\n0.488617 0.550748 0.266063 Ca\n0.500009 0.000006 0.500005 Mn\n0.499997 0.000004 0.999999 Mn\n0.000005 0.500002 0.499998 Mn\n0.000003 0.500012 0.000000 Sb\n0.711358 0.710203 0.538537 O\n0.301592 0.296768 0.046996 O\n0.288639 0.289791 0.461464 O\n0.698404 0.703229 0.953003 O\n0.084876 0.523341 0.748457 O\n0.915118 0.476649 0.251541 O\n0.790793 0.212071 0.538433 O\n0.202185 0.799139 0.047329 O\n0.209207 0.787926 0.461570 O\n0.797819 0.200863 0.952668 O\n0.420459 0.023086 0.751985 O\n0.579542 0.976915 0.248016 O\n",
"nsites": 20,
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"formula_full": "Ca4 Mn3 Sb1 O12",
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{
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