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{
"id": "mp-6950",
"created_at": "2022-09-04T14:39:16.289743Z",
"structure_string": "Ba2 Sb6\n1.0\n4.314885 5.497006 0.000000\n-4.314885 5.497006 0.000000\n0.000000 2.549352 6.063310\nBa Sb\n2 6\ndirect\n0.334636 0.334636 0.821401 Ba\n0.665364 0.665364 0.178599 Ba\n0.857741 0.416916 0.702749 Sb\n0.583084 0.142259 0.297251 Sb\n0.987287 0.987287 0.728557 Sb\n0.012713 0.012713 0.271443 Sb\n0.416916 0.857741 0.702749 Sb\n0.142259 0.583084 0.297251 Sb\n",
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{
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"structure_string": "K2 Pb1 S2 O8\n1.0\n7.265485 -2.796716 0.000000\n7.265485 2.796716 0.000000\n6.188940 0.000000 4.722913\nK Pb S O\n2 1 2 8\ndirect\n0.796275 0.796275 0.796275 K\n0.203725 0.203725 0.203725 K\n0.000000 0.000000 0.000000 Pb\n0.599059 0.599059 0.599059 S\n0.400941 0.400941 0.400941 S\n0.720711 0.720711 0.283194 O\n0.283194 0.720711 0.720711 O\n0.720711 0.283194 0.720711 O\n0.279289 0.716806 0.279289 O\n0.279289 0.279289 0.716806 O\n0.331261 0.331261 0.331261 O\n0.668739 0.668739 0.668739 O\n0.716806 0.279289 0.279289 O\n",
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"formula_full": "K2 Pb1 S2 O8",
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},
{
"id": "mp-1222580",
"created_at": "2022-09-04T14:39:10.553837Z",
"structure_string": "Li5 Cr3 P4 O16\n1.0\n5.011705 0.000000 0.000000\n-2.065974 7.746967 0.000000\n-0.083197 -3.063121 8.022893\nLi Cr P O\n5 3 4 16\ndirect\n0.167215 0.897836 0.895296 Li\n0.830833 0.097996 0.105645 Li\n0.231559 0.019738 0.290987 Li\n0.764479 0.969502 0.703226 Li\n0.599953 0.758417 0.287377 Li\n0.002667 0.506400 0.009195 Cr\n0.500867 0.503786 0.497199 Cr\n0.409500 0.247975 0.719945 Cr\n0.588084 0.696553 0.908882 P\n0.412018 0.303666 0.097062 P\n0.128578 0.793097 0.527902 P\n0.871462 0.205074 0.463358 P\n0.739688 0.668763 0.051878 O\n0.252719 0.331381 0.952195 O\n0.239640 0.823449 0.371972 O\n0.768153 0.175897 0.624828 O\n0.800973 0.736912 0.509122 O\n0.200940 0.267433 0.488930 O\n0.242082 0.655167 0.576837 O\n0.755635 0.347700 0.424640 O\n0.289496 0.703633 0.950051 O\n0.707524 0.296127 0.048619 O\n0.584234 0.527380 0.743690 O\n0.409584 0.469194 0.256739 O\n0.743620 0.878969 0.888708 O\n0.255839 0.116321 0.108358 O\n0.210330 0.977285 0.687838 O\n0.792328 0.024349 0.309519 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.0417007406193237,
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"volume": 311.4929384646833,
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"formula_full": "Li5 Cr3 P4 O16",
"formula_reduced": "Li5Cr3(PO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -213.06651114,
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"spacegroup": 1
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{
"id": "mp-769046",
"created_at": "2022-09-04T14:39:21.581849Z",
"structure_string": "Si8 Sn8 O28\n1.0\n6.683870 0.000000 0.000000\n0.842515 6.736582 0.000000\n1.036774 1.903819 12.699660\nSi Sn O\n8 8 28\ndirect\n0.857778 0.617827 0.626752 Si\n0.925378 0.195749 0.128766 Si\n0.643451 0.717113 0.425624 Si\n0.556440 0.694643 0.199125 Si\n0.443560 0.305357 0.800875 Si\n0.356549 0.282887 0.574376 Si\n0.074622 0.804251 0.871234 Si\n0.142222 0.382173 0.373248 Si\n0.925715 0.327614 0.860616 Sn\n0.847585 0.088706 0.651560 Sn\n0.572042 0.777329 0.887762 Sn\n0.651421 0.232799 0.358735 Sn\n0.348579 0.767201 0.641265 Sn\n0.427958 0.222671 0.112238 Sn\n0.152415 0.911294 0.348440 Sn\n0.074285 0.672386 0.139384 Sn\n0.035796 0.972658 0.178903 O\n0.915213 0.640395 0.863236 O\n0.953027 0.250716 0.374329 O\n0.908702 0.393588 0.695801 O\n0.726181 0.930021 0.379908 O\n0.855931 0.207515 0.010174 O\n0.653463 0.747736 0.676397 O\n0.807283 0.591805 0.506540 O\n0.768379 0.696513 0.128663 O\n0.710133 0.245990 0.199495 O\n0.603278 0.422763 0.854333 O\n0.563499 0.091384 0.777343 O\n0.615206 0.579678 0.327516 O\n0.577836 0.257987 0.511530 O\n0.422164 0.742013 0.488470 O\n0.384794 0.420322 0.672484 O\n0.436501 0.908616 0.222657 O\n0.396722 0.577237 0.145667 O\n0.289867 0.754010 0.800505 O\n0.231621 0.303487 0.871337 O\n0.192717 0.408195 0.493460 O\n0.346537 0.252264 0.323603 O\n0.144069 0.792485 0.989826 O\n0.273819 0.069979 0.620092 O\n0.091298 0.606412 0.304199 O\n0.046973 0.749284 0.625671 O\n0.084787 0.359605 0.136764 O\n0.964204 0.027342 0.821097 O\n",
"nsites": 44,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Si-Sn",
"density": 4.711218125011702,
"density_atomic": 0.07694722949725484,
"volume": 571.820457831685,
"volume_molar": 7.826325651159206,
"formula_full": "Si8 Sn8 O28",
"formula_reduced": "Si2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -326.98115807,
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"updated_at": "2021-11-28T01:34:35.048000Z",
"spacegroup": 2
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{
"id": "mp-1007862",
"created_at": "2022-09-04T14:39:34.978557Z",
"structure_string": "Fe3 Ni1\n1.0\n-1.763706 1.763706 3.730619\n1.763706 -1.763706 3.730619\n1.763706 1.763706 -3.730619\nFe Ni\n3 1\ndirect\n0.500000 0.500000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"Ni"
],
"chemical_system": "Fe-Ni",
"density": 8.092877146430878,
"density_atomic": 0.08617210809259343,
"volume": 46.4187320995087,
"volume_molar": 6.988503465099294,
"formula_full": "Fe3 Ni1",
"formula_reduced": "Fe3Ni",
"formula_anonymous": "AB3",
"energy": -31.01914287,
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{
"id": "mp-767566",
"created_at": "2022-09-04T14:39:09.278735Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n6.936226 0.000000 0.000000\n0.000000 5.332835 0.000000\n0.000000 0.171493 9.191700\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.495649 0.234149 0.776254 Na\n0.004351 0.234149 0.776254 Na\n0.504351 0.765851 0.223746 Na\n0.995649 0.765851 0.223746 Na\n0.750000 0.772996 0.641315 Tm\n0.250000 0.227004 0.358685 Tm\n0.250000 0.709132 0.581103 P\n0.750000 0.290868 0.418897 P\n0.750000 0.731190 0.932810 C\n0.250000 0.268810 0.067190 C\n0.250000 0.292242 0.931332 O\n0.750000 0.950987 0.864205 O\n0.750000 0.535084 0.844464 O\n0.066641 0.796868 0.660197 O\n0.433359 0.796868 0.660197 O\n0.750000 0.182040 0.579312 O\n0.250000 0.416420 0.571793 O\n0.750000 0.583580 0.428207 O\n0.250000 0.817960 0.420688 O\n0.566641 0.203132 0.339803 O\n0.933359 0.203132 0.339803 O\n0.250000 0.464916 0.155536 O\n0.250000 0.049013 0.135795 O\n0.750000 0.707758 0.068668 O\n",
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"formula_full": "Na4 Tm2 P2 C2 O14",
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"spacegroup": 11
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{
"id": "mp-1028323",
"created_at": "2022-09-04T14:39:27.714266Z",
"structure_string": "K1 Mg14 V1\n1.0\n6.511205 -0.000000 -0.000000\n-3.255602 5.638868 0.000000\n-0.000000 0.000000 10.387449\nK Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.163941 0.831970 0.125000 Mg\n0.174772 0.837386 0.625000 Mg\n0.668030 0.336059 0.125000 Mg\n0.662614 0.325228 0.625000 Mg\n0.668030 0.831970 0.125000 Mg\n0.662614 0.837386 0.625000 Mg\n0.333875 0.166125 0.357511 Mg\n0.333875 0.166125 0.892489 Mg\n0.333875 0.667752 0.357511 Mg\n0.333875 0.667752 0.892489 Mg\n0.832248 0.166125 0.357511 Mg\n0.832248 0.166125 0.892489 Mg\n0.833333 0.666667 0.380431 Mg\n0.833333 0.666667 0.869569 Mg\n0.166667 0.333333 0.125000 V\n",
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{
"id": "mp-1174850",
"created_at": "2022-09-04T14:39:31.745622Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.445826 7.643875 0.000000\n-1.445826 7.643875 0.000000\n0.000000 6.385822 11.490306\nLi Mn Co O\n8 2 4 14\ndirect\n0.642419 0.642419 0.777063 Li\n0.933876 0.933876 0.357289 Li\n0.218373 0.218373 0.930612 Li\n0.077146 0.077146 0.636769 Li\n0.351993 0.351993 0.223001 Li\n0.501114 0.501114 0.488975 Li\n0.781730 0.781730 0.082995 Li\n0.140976 0.140976 0.288522 Li\n0.000624 0.000624 0.000705 Mn\n0.571553 0.571553 0.154209 Mn\n0.285088 0.285088 0.567517 Co\n0.856489 0.856489 0.712158 Co\n0.427624 0.427624 0.854994 Co\n0.713357 0.713357 0.413019 Co\n0.596325 0.596325 0.978798 O\n0.886404 0.886404 0.535675 O\n0.167582 0.167582 0.111194 O\n0.028990 0.028990 0.822375 O\n0.306690 0.306690 0.401202 O\n0.449897 0.449897 0.687133 O\n0.750555 0.750555 0.259430 O\n0.686807 0.686807 0.603919 O\n0.976303 0.976303 0.177656 O\n0.261661 0.261661 0.741688 O\n0.116221 0.116221 0.462918 O\n0.403439 0.403439 0.030721 O\n0.538533 0.538533 0.307479 O\n0.828235 0.828235 0.891985 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 8
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{
"id": "mp-865846",
"created_at": "2022-09-04T14:39:30.258949Z",
"structure_string": "Lu1 Hf1 Ru2\n1.0\n0.000000 3.282046 3.282046\n3.282046 0.000000 3.282046\n3.282046 3.282046 0.000000\nLu Hf Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Lu1 Hf1 Ru2",
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{
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{
"id": "mp-770558",
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{
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}