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{
"id": "mp-959",
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{
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"spacegroup": 15
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{
"id": "mp-1104417",
"created_at": "2022-09-04T14:44:09.137611Z",
"structure_string": "La10 Ru4\n1.0\n3.360922 8.458929 0.000000\n-3.360922 8.458929 0.000000\n0.000000 0.665925 7.320136\nLa Ru\n10 4\ndirect\n0.019386 0.795704 0.907685 La\n0.204296 0.980614 0.592315 La\n0.980614 0.204296 0.092315 La\n0.795704 0.019386 0.407685 La\n0.361337 0.207702 0.816406 La\n0.792298 0.638663 0.683594 La\n0.638663 0.792298 0.183594 La\n0.207702 0.361337 0.316406 La\n0.578368 0.421632 0.750000 La\n0.421632 0.578368 0.250000 La\n0.175578 0.602666 0.579647 Ru\n0.397334 0.824422 0.920353 Ru\n0.824422 0.397334 0.420353 Ru\n0.602666 0.175578 0.079647 Ru\n",
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"elements": [
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"formula_full": "La10 Ru4",
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{
"id": "mp-1071645",
"created_at": "2022-09-04T14:44:26.289103Z",
"structure_string": "Y1 In1 Cu4\n1.0\n0.000000 3.621142 3.621142\n3.621142 0.000000 3.621142\n3.621142 3.621142 0.000000\nY In Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 In\n0.624709 0.624709 0.125872 Cu\n0.624709 0.125872 0.624709 Cu\n0.125872 0.624709 0.624709 Cu\n0.624709 0.624709 0.624709 Cu\n",
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"formula_anonymous": "ABC4",
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{
"id": "mp-777799",
"created_at": "2022-09-04T14:44:08.480278Z",
"structure_string": "Li12 Fe4 Si24 O60\n1.0\n5.062765 -8.768967 0.000000\n5.062765 8.768967 0.000000\n0.000000 0.000000 14.257174\nLi Fe Si O\n12 4 24 60\ndirect\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.333333 0.666667 0.000000 Li\n0.500000 0.000000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.666667 0.333333 0.000000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.250000 Fe\n0.119921 0.763502 0.112267 Si\n0.119921 0.763502 0.887733 Si\n0.356419 0.236498 0.612267 Si\n0.356419 0.236498 0.387733 Si\n0.236498 0.880079 0.612267 Si\n0.236498 0.880079 0.387733 Si\n0.356419 0.119921 0.887733 Si\n0.356419 0.119921 0.112267 Si\n0.119921 0.356419 0.387733 Si\n0.119921 0.356419 0.612267 Si\n0.763502 0.643581 0.887733 Si\n0.763502 0.643581 0.112267 Si\n0.236498 0.356419 0.112267 Si\n0.236498 0.356419 0.887733 Si\n0.880079 0.643581 0.387733 Si\n0.880079 0.643581 0.612267 Si\n0.643581 0.880079 0.887733 Si\n0.643581 0.880079 0.112267 Si\n0.763502 0.119921 0.612267 Si\n0.763502 0.119921 0.387733 Si\n0.643581 0.763502 0.612267 Si\n0.643581 0.763502 0.387733 Si\n0.880079 0.236498 0.887733 Si\n0.880079 0.236498 0.112267 Si\n0.054099 0.779030 0.636263 O\n0.054099 0.779030 0.363737 O\n0.275069 0.220970 0.863737 O\n0.275069 0.220970 0.136263 O\n0.220970 0.945901 0.136263 O\n0.220970 0.945901 0.863737 O\n0.275069 0.054099 0.636263 O\n0.275069 0.054099 0.363737 O\n0.143498 0.738538 0.000000 O\n0.404960 0.261462 0.500000 O\n0.261462 0.856502 0.500000 O\n0.404960 0.143498 0.000000 O\n0.163500 0.655289 0.830000 O\n0.163500 0.655289 0.170000 O\n0.508212 0.344711 0.330000 O\n0.508212 0.344711 0.670000 O\n0.163500 0.508212 0.670000 O\n0.163500 0.508212 0.330000 O\n0.655289 0.491788 0.830000 O\n0.655289 0.491788 0.170000 O\n0.054099 0.275069 0.863737 O\n0.054099 0.275069 0.136263 O\n0.779030 0.724931 0.636263 O\n0.779030 0.724931 0.363737 O\n0.344711 0.836500 0.670000 O\n0.344711 0.836500 0.330000 O\n0.508212 0.163500 0.830000 O\n0.508212 0.163500 0.170000 O\n0.143498 0.404960 0.500000 O\n0.738538 0.595040 0.000000 O\n0.261462 0.404960 0.000000 O\n0.856502 0.595040 0.500000 O\n0.491788 0.836500 0.170000 O\n0.491788 0.836500 0.830000 O\n0.655289 0.163500 0.670000 O\n0.655289 0.163500 0.330000 O\n0.220970 0.275069 0.636263 O\n0.220970 0.275069 0.363737 O\n0.945901 0.724931 0.863737 O\n0.945901 0.724931 0.136263 O\n0.344711 0.508212 0.170000 O\n0.344711 0.508212 0.830000 O\n0.836500 0.491788 0.670000 O\n0.836500 0.491788 0.330000 O\n0.491788 0.655289 0.670000 O\n0.491788 0.655289 0.330000 O\n0.836500 0.344711 0.830000 O\n0.836500 0.344711 0.170000 O\n0.595040 0.856502 0.000000 O\n0.738538 0.143498 0.500000 O\n0.595040 0.738538 0.500000 O\n0.856502 0.261462 0.000000 O\n0.724931 0.945901 0.636263 O\n0.724931 0.945901 0.363737 O\n0.779030 0.054099 0.863737 O\n0.779030 0.054099 0.136263 O\n0.724931 0.779030 0.863737 O\n0.724931 0.779030 0.136263 O\n0.945901 0.220970 0.636263 O\n0.945901 0.220970 0.363737 O\n",
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"volume": 1265.9007301972963,
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"formula_full": "Li12 Fe4 Si24 O60",
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"spacegroup": 192
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{
"id": "mp-971799",
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"structure_string": "Dy1 Y1 Hg2\n1.0\n0.000000 3.733173 3.733173\n3.733173 0.000000 3.733173\n3.733173 3.733173 0.000000\nDy Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1096987",
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"structure_string": "Fe1 Co9\n1.0\n5.179243 0.000000 0.000000\n0.000000 5.179243 0.000000\n0.000000 0.000000 4.859014\nFe Co\n1 9\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.280940 0.280940 0.250155 Co\n0.280940 0.719060 0.749845 Co\n0.719060 0.280940 0.250155 Co\n0.719060 0.280940 0.749845 Co\n0.719060 0.719060 0.250155 Co\n0.280940 0.719060 0.250155 Co\n0.719060 0.719060 0.749845 Co\n0.280940 0.280940 0.749845 Co\n",
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{
"id": "mp-30857",
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"structure_string": "Zn24 Pt14\n1.0\n2.801234 0.000000 0.000000\n0.000000 7.028791 0.000000\n0.000000 0.000000 29.335716\nZn Pt\n24 14\ndirect\n0.500000 0.875662 0.071320 Zn\n0.500000 0.124338 0.928680 Zn\n0.500000 0.375662 0.428680 Zn\n0.500000 0.624338 0.571320 Zn\n0.500000 0.862718 0.216374 Zn\n0.500000 0.137282 0.783626 Zn\n0.500000 0.362718 0.283626 Zn\n0.500000 0.637282 0.716374 Zn\n0.500000 0.817018 0.492101 Zn\n0.500000 0.182982 0.507899 Zn\n0.500000 0.317018 0.007899 Zn\n0.500000 0.682982 0.992101 Zn\n0.500000 0.629402 0.143188 Zn\n0.500000 0.370598 0.856812 Zn\n0.500000 0.748521 0.899699 Zn\n0.500000 0.251479 0.100301 Zn\n0.500000 0.248521 0.600301 Zn\n0.500000 0.751479 0.399699 Zn\n0.500000 0.768529 0.801795 Zn\n0.500000 0.231471 0.198205 Zn\n0.500000 0.268530 0.698205 Zn\n0.500000 0.731471 0.301795 Zn\n0.500000 0.870598 0.643188 Zn\n0.500000 0.129402 0.356812 Zn\n0.000000 0.536841 0.067335 Pt\n0.000000 0.463159 0.932665 Pt\n0.000000 0.036841 0.432665 Pt\n0.000000 0.963159 0.567335 Pt\n0.000000 0.540636 0.218649 Pt\n0.000000 0.459364 0.781351 Pt\n0.000000 0.040636 0.281351 Pt\n0.000000 0.959364 0.718649 Pt\n0.000000 0.492687 0.355663 Pt\n0.000000 0.507313 0.644337 Pt\n0.000000 0.992687 0.144337 Pt\n0.000000 0.007313 0.855663 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Pr16 Sb28 Pt34\n1.0\n-6.345182 6.345182 10.909631\n6.345182 -6.345182 10.909631\n6.345182 6.345182 -10.909631\nPr Sb Pt\n16 28 34\ndirect\n0.930135 0.430135 0.998619 Pr\n0.431516 0.931516 0.001381 Pr\n0.430135 0.431516 0.500000 Pr\n0.931516 0.930135 0.500000 Pr\n0.177486 0.177486 0.000000 Pr\n0.677486 0.677486 0.000000 Pr\n0.171320 0.671320 0.500000 Pr\n0.671320 0.171320 0.500000 Pr\n0.671940 0.439217 0.264634 Pr\n0.174584 0.407306 0.735366 Pr\n0.439217 0.174584 0.767278 Pr\n0.674584 0.939217 0.767278 Pr\n0.407306 0.671940 0.232722 Pr\n0.171940 0.907306 0.232722 Pr\n0.907306 0.674584 0.735366 Pr\n0.939217 0.171940 0.264634 Pr\n0.244457 0.491507 0.261837 Sb\n0.229671 0.982620 0.738163 Sb\n0.491507 0.229671 0.247051 Sb\n0.729671 0.991507 0.247051 Sb\n0.982620 0.244457 0.752949 Sb\n0.744457 0.482620 0.752949 Sb\n0.482620 0.729671 0.738163 Sb\n0.991507 0.744457 0.261837 Sb\n0.179268 0.201444 0.275127 Sb\n0.926317 0.904141 0.724873 Sb\n0.201444 0.926317 0.022176 Sb\n0.426317 0.701444 0.022176 Sb\n0.904141 0.179268 0.977824 Sb\n0.679268 0.404141 0.977824 Sb\n0.404141 0.426317 0.724873 Sb\n0.701444 0.679268 0.275127 Sb\n0.376548 0.376548 0.000000 Sb\n0.876548 0.876548 0.000000 Sb\n0.134760 0.634760 0.693992 Sb\n0.940768 0.440768 0.306008 Sb\n0.634760 0.940768 0.500000 Sb\n0.440768 0.134760 0.500000 Sb\n0.401206 0.901206 0.500000 Sb\n0.901206 0.401206 0.500000 Sb\n0.079503 0.579503 0.946554 Sb\n0.632949 0.132949 0.053446 Sb\n0.579503 0.632949 0.500000 Sb\n0.132949 0.079503 0.500000 Sb\n0.371827 0.138992 0.272672 Pt\n0.866320 0.099155 0.727328 Pt\n0.138992 0.866320 0.767164 Pt\n0.366320 0.638992 0.767164 Pt\n0.099155 0.371827 0.232836 Pt\n0.871827 0.599155 0.232836 Pt\n0.599155 0.366320 0.727328 Pt\n0.638992 0.871827 0.272672 Pt\n0.886186 0.386186 0.670107 Pt\n0.716079 0.216079 0.329893 Pt\n0.386186 0.716079 0.500000 Pt\n0.216079 0.886186 0.500000 Pt\n0.661790 0.161790 0.741480 Pt\n0.420310 0.920310 0.258520 Pt\n0.161790 0.420310 0.500000 Pt\n0.920310 0.661790 0.500000 Pt\n0.210362 0.710362 0.968902 Pt\n0.741459 0.241459 0.031098 Pt\n0.710362 0.741459 0.500000 Pt\n0.241459 0.210362 0.500000 Pt\n0.426403 0.413820 0.238318 Pt\n0.175502 0.188086 0.761682 Pt\n0.413820 0.175502 0.987416 Pt\n0.675502 0.913820 0.987416 Pt\n0.188086 0.426403 0.012584 Pt\n0.926403 0.688086 0.012584 Pt\n0.688086 0.675502 0.761682 Pt\n0.913820 0.926403 0.238318 Pt\n0.446384 0.946384 0.781357 Pt\n0.165028 0.665028 0.218643 Pt\n0.946384 0.165028 0.500000 Pt\n0.665028 0.446384 0.500000 Pt\n0.000934 0.000934 0.000000 Pt\n0.500934 0.500934 0.000000 Pt\n",
"nsites": 78,
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"elements": [
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"Sb",
"Pt"
],
"chemical_system": "Pr-Pt-Sb",
"density": 11.621922793459728,
"density_atomic": 0.04439523740111196,
"volume": 1756.9452167868426,
"volume_molar": 13.564835132178311,
"formula_full": "Pr16 Sb28 Pt34",
"formula_reduced": "Pr8Sb14Pt17",
"formula_anonymous": "A8B14C17",
"energy": -464.97996135000005,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -464.97996135000005,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.104000Z",
"spacegroup": 108
},
{
"id": "mp-1178350",
"created_at": "2022-09-04T14:44:08.492973Z",
"structure_string": "Er2 Cl2 O2\n1.0\n3.884469 0.000000 0.000000\n0.000000 3.884469 0.000000\n0.000000 0.000000 6.666856\nEr Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.165677 Er\n0.500000 0.000000 0.834323 Er\n0.000000 0.500000 0.627207 Cl\n0.500000 0.000000 0.372793 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Er-O",
"density": 7.220480827448466,
"density_atomic": 0.05964401294967155,
"volume": 100.59685294922868,
"volume_molar": 10.096806807887937,
"formula_full": "Er2 Cl2 O2",
"formula_reduced": "ErClO",
"formula_anonymous": "ABC",
"energy": -43.78788777,
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"energy_uncorrected": -41.18588777,
"band_gap": 5.1904,
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"updated_at": "2021-11-28T01:36:34.156000Z",
"spacegroup": 129
},
{
"id": "mp-1026487",
"created_at": "2022-09-04T14:44:08.502581Z",
"structure_string": "Mg14 Cr1 C1\n1.0\n6.247673 0.000000 0.000000\n-3.123837 5.410643 0.000000\n0.000000 0.000000 9.793009\nMg Cr C\n14 1 1\ndirect\n0.171965 0.835982 0.125000 Mg\n0.161145 0.830572 0.625000 Mg\n0.664018 0.328035 0.125000 Mg\n0.669428 0.338855 0.625000 Mg\n0.664018 0.835982 0.125000 Mg\n0.669428 0.830572 0.625000 Mg\n0.325147 0.174853 0.385379 Mg\n0.325147 0.174853 0.864621 Mg\n0.325147 0.650296 0.385379 Mg\n0.325147 0.650296 0.864621 Mg\n0.849704 0.174853 0.385379 Mg\n0.849704 0.174853 0.864621 Mg\n0.833333 0.666667 0.370777 Mg\n0.833333 0.666667 0.879223 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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"Cr",
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],
"chemical_system": "C-Cr-Mg",
"density": 2.027890930513934,
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"volume": 331.0421729387097,
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"formula_full": "Mg14 Cr1 C1",
"formula_reduced": "Mg14CrC",
"formula_anonymous": "ABC14",
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"spacegroup": 187
},
{
"id": "mp-1648306",
"created_at": "2022-09-04T14:44:08.506724Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n0.000243 5.040960 0.007181\n-4.475006 2.521847 0.165255\n-1.342965 -2.513677 13.010883\nLi Fe P O\n4 2 4 14\ndirect\n0.207701 0.872429 0.407629 Li\n0.669466 0.627445 0.092075 Li\n0.330567 0.372570 0.907957 Li\n0.792368 0.127504 0.592327 Li\n0.000098 0.499713 0.500030 Fe\n0.999945 0.999911 0.000081 Fe\n0.467212 0.779521 0.631636 P\n0.617581 0.720887 0.868452 P\n0.382360 0.279173 0.131545 P\n0.532793 0.220529 0.368352 P\n0.669189 0.990657 0.880077 O\n0.376943 0.734609 0.927050 O\n0.562036 0.915609 0.397478 O\n0.446745 0.749401 0.750294 O\n0.180857 0.766702 0.574110 O\n0.775657 0.509611 0.618839 O\n0.077762 0.584248 0.102526 O\n0.922168 0.415811 0.897465 O\n0.224400 0.490379 0.381156 O\n0.819185 0.233325 0.425823 O\n0.553153 0.250730 0.249684 O\n0.438019 0.084376 0.602517 O\n0.622989 0.265478 0.072952 O\n0.330803 0.009383 0.119945 O\n",
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}
]
}