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{
"id": "mp-1103516",
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"structure_string": "Tm1 Mn4 Al8\n1.0\n0.000000 0.000000 -5.144012\n-4.372169 -4.372169 -2.572006\n-4.372169 4.372169 -2.572006\nTm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.664340 0.335660 Al\n0.000000 0.335660 0.664340 Al\n0.664340 0.335660 0.335660 Al\n0.335660 0.664340 0.664340 Al\n0.500000 0.223479 0.776521 Al\n0.500000 0.776521 0.223479 Al\n0.723479 0.776521 0.776521 Al\n0.276521 0.223479 0.223479 Al\n",
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{
"id": "mp-706251",
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"structure_string": "Cr4 H67 C20 N16 O16\n1.0\n10.884816 0.000000 0.000000\n-0.027923 10.891014 0.000000\n-0.016954 -0.007120 10.902970\nCr H C N O\n4 67 20 16 16\ndirect\n0.502373 0.497683 0.501825 Cr\n0.997620 0.997656 0.497747 Cr\n0.002049 0.502184 0.997704 Cr\n0.497514 0.002539 0.002370 Cr\n0.054946 0.436111 0.597527 H\n0.208542 0.387209 0.561730 H\n0.081127 0.278798 0.552320 H\n0.643507 0.269956 0.499144 H\n0.140177 0.231300 0.332217 H\n0.764532 0.161711 0.499451 H\n0.445121 0.936224 0.402536 H\n0.291374 0.887015 0.438202 H\n0.418527 0.778866 0.447639 H\n0.856772 0.770031 0.500849 H\n0.359472 0.731380 0.667852 H\n0.439589 0.710765 0.114089 H\n0.735628 0.661614 0.500666 H\n0.655846 0.646259 0.265154 H\n0.449452 0.582136 0.222523 H\n0.405679 0.557438 0.065027 H\n0.500628 0.263951 0.338327 H\n0.060353 0.209973 0.886421 H\n0.731318 0.167493 0.859555 H\n0.851192 0.157795 0.729985 H\n0.500359 0.143173 0.229280 H\n0.434986 0.095824 0.556744 H\n0.051410 0.082138 0.778323 H\n0.095741 0.056706 0.934935 H\n0.386416 0.060202 0.709832 H\n0.278141 0.051433 0.582049 H\n0.770128 0.000576 0.356496 H\n0.661724 0.999560 0.235252 H\n0.161818 0.999341 0.264024 H\n0.270423 0.999623 0.143288 H\n0.778694 0.947159 0.918973 H\n0.886876 0.938285 0.791668 H\n0.935942 0.902388 0.945266 H\n0.000559 0.856635 0.269507 H\n0.229711 0.851139 0.657953 H\n0.998753 0.735642 0.161101 H\n0.999578 0.764429 0.661951 H\n0.999618 0.643468 0.770824 H\n0.065186 0.595731 0.443261 H\n0.113548 0.560207 0.290182 H\n0.221961 0.551846 0.417941 H\n0.729797 0.500473 0.643574 H\n0.838439 0.499659 0.764734 H\n0.338186 0.499236 0.736060 H\n0.229397 0.499433 0.856707 H\n0.723397 0.448486 0.082255 H\n0.613893 0.439721 0.209945 H\n0.904379 0.443854 0.434398 H\n0.948948 0.417892 0.277623 H\n0.565859 0.405527 0.056099 H\n0.498928 0.356622 0.730210 H\n0.270112 0.351355 0.342191 H\n0.938790 0.290582 0.386158 H\n0.498986 0.235187 0.838371 H\n0.595844 0.944042 0.565654 H\n0.551169 0.917965 0.722389 H\n0.264129 0.838618 0.999607 H\n0.560836 0.790809 0.613784 H\n0.143156 0.729458 0.000282 H\n0.582266 0.721847 0.947474 H\n0.709360 0.613996 0.938266 H\n0.555463 0.564382 0.902969 H\n0.235330 0.338260 0.000270 H\n0.356332 0.229655 0.999471 H\n0.918167 0.222396 0.051127 H\n0.790728 0.113418 0.060881 H\n0.943900 0.065514 0.095766 H\n0.110829 0.374377 0.541371 C\n0.389046 0.874369 0.458600 C\n0.461346 0.613504 0.127719 C\n0.637267 0.136708 0.362361 C\n0.039238 0.112455 0.873332 C\n0.373279 0.039218 0.612407 C\n0.874154 0.958433 0.889244 C\n0.137152 0.862132 0.137045 C\n0.326555 0.825507 0.660991 C\n0.863023 0.636847 0.637715 C\n0.126820 0.539292 0.387587 C\n0.628294 0.460908 0.112759 C\n0.960582 0.387806 0.372875 C\n0.173185 0.325590 0.338955 C\n0.539341 0.888009 0.627096 C\n0.672934 0.671813 0.167996 C\n0.611853 0.626474 0.958800 C\n0.362645 0.362697 0.863115 C\n0.825561 0.160985 0.826730 C\n0.887976 0.127023 0.039305 C\n0.681692 0.191083 0.464017 N\n0.818467 0.691175 0.536186 N\n0.536014 0.181351 0.308329 N\n0.690975 0.035818 0.318126 N\n0.191589 0.964045 0.181565 N\n0.407335 0.907204 0.591852 N\n0.036389 0.817673 0.191182 N\n0.964464 0.681428 0.691371 N\n0.808930 0.535765 0.681926 N\n0.308508 0.464047 0.818739 N\n0.092630 0.407177 0.408136 N\n0.463713 0.318401 0.809370 N\n0.181802 0.808355 0.036022 N\n0.594148 0.593935 0.091502 N\n0.318241 0.308861 0.964568 N\n0.907176 0.091844 0.907436 N\n0.918931 0.121835 0.540017 O\n0.581355 0.621766 0.458708 O\n0.459642 0.418843 0.377757 O\n0.591308 0.408718 0.590992 O\n0.121545 0.040073 0.418873 O\n0.621496 0.961428 0.081199 O\n0.040232 0.918973 0.621668 O\n0.908281 0.908466 0.408792 O\n0.091702 0.591813 0.908291 O\n0.959899 0.579987 0.122328 O\n0.378845 0.540027 0.580833 O\n0.877668 0.460315 0.919086 O\n0.408240 0.091821 0.091804 O\n0.539784 0.081865 0.878334 O\n0.419311 0.877931 0.960782 O\n0.080810 0.378245 0.039025 O\n",
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"density": 1.2793789375002889,
"density_atomic": 0.09516360507456606,
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"formula_full": "Cr4 H67 C20 N16 O16",
"formula_reduced": "Cr4H67C20(NO)16",
"formula_anonymous": "A4B16C16D20E67",
"energy": -712.7906676299999,
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"spacegroup": 1
},
{
"id": "mp-1519238",
"created_at": "2022-09-04T14:40:30.999040Z",
"structure_string": "Sr1 Eu1 Zr1 V1 O6\n1.0\n-0.000000 -4.052755 -4.052755\n4.052755 0.000000 -4.052755\n4.052755 -4.052755 -0.000000\nSr Eu Zr V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.742277 0.257723 0.257723 O\n0.257723 0.742277 0.742277 O\n0.742277 0.257723 0.742277 O\n0.257723 0.742277 0.257723 O\n0.742277 0.742277 0.257723 O\n0.257723 0.257723 0.742277 O\n",
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"volume": 133.13156780442858,
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"formula_full": "Sr1 Eu1 Zr1 V1 O6",
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"spacegroup": 216
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{
"id": "mp-510378",
"created_at": "2022-09-04T14:40:31.000316Z",
"structure_string": "Cs2 Mn2 Sb2\n1.0\n4.808317 0.000000 0.000000\n0.000000 4.808317 0.000000\n0.000000 0.000000 9.358489\nCs Mn Sb\n2 2 2\ndirect\n0.500000 0.000000 0.657302 Cs\n0.000000 0.500000 0.342698 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.158852 Sb\n0.000000 0.500000 0.841148 Sb\n",
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{
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"structure_string": "Ce4 Cu20 Au4\n1.0\n5.035294 0.000000 0.000000\n0.000000 8.234571 0.000000\n0.000000 0.000000 10.379491\nCe Cu Au\n4 20 4\ndirect\n0.250000 0.259618 0.564512 Ce\n0.750000 0.740382 0.435488 Ce\n0.250000 0.759618 0.935488 Ce\n0.750000 0.240382 0.064512 Ce\n0.501295 0.565662 0.187008 Cu\n0.001295 0.434338 0.812992 Cu\n0.998705 0.065662 0.312992 Cu\n0.498705 0.934338 0.687008 Cu\n0.498705 0.434338 0.812992 Cu\n0.998705 0.565662 0.187008 Cu\n0.001295 0.934338 0.687008 Cu\n0.501295 0.065662 0.312992 Cu\n0.750000 0.944920 0.893958 Cu\n0.250000 0.055080 0.106042 Cu\n0.750000 0.444920 0.606042 Cu\n0.250000 0.555080 0.393958 Cu\n0.750000 0.685557 0.753249 Cu\n0.250000 0.314443 0.246751 Cu\n0.750000 0.185557 0.746751 Cu\n0.250000 0.814443 0.253249 Cu\n0.750000 0.589738 0.983874 Cu\n0.250000 0.410262 0.016126 Cu\n0.750000 0.089738 0.516126 Cu\n0.250000 0.910262 0.483874 Cu\n0.250000 0.139429 0.862023 Au\n0.750000 0.860571 0.137977 Au\n0.250000 0.639429 0.637977 Au\n0.750000 0.360571 0.362023 Au\n",
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{
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"created_at": "2022-09-04T14:40:31.009098Z",
"structure_string": "Li1 Tl2 Pd1\n1.0\n-5.508908 5.904297 8.334859\n5.508908 -5.904297 8.334859\n5.508908 5.904297 -8.334859\nLi Tl Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.263325 0.263325 Tl\n0.000000 0.736675 0.736675 Tl\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Dy4 Mg2 Se8\n1.0\n-4.286973 4.286973 4.450139\n4.286973 -4.286973 4.450139\n4.286973 4.286973 -4.450139\nDy Mg Se\n4 2 8\ndirect\n0.875000 0.756550 0.381550 Dy\n0.506550 0.125000 0.881550 Dy\n0.375000 0.493450 0.618450 Dy\n0.243450 0.625000 0.118450 Dy\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507806 0.378496 0.261754 Se\n0.753948 0.492194 0.870691 Se\n0.116743 0.246052 0.738246 Se\n0.621504 0.883257 0.129309 Se\n0.242194 0.003948 0.370691 Se\n0.996052 0.366743 0.238246 Se\n0.633257 0.871504 0.629309 Se\n0.128496 0.757806 0.761754 Se\n",
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"formula_full": "Dy4 Mg2 Se8",
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{
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"structure_string": "Mn2 Cr1 O6\n1.0\n1.455060 6.339988 0.000000\n-1.455060 6.339988 0.000000\n0.000000 1.208920 5.671105\nMn Cr O\n2 1 6\ndirect\n0.667448 0.667448 0.166159 Mn\n0.332552 0.332552 0.833841 Mn\n0.000000 0.000000 0.500000 Cr\n0.157801 0.157801 0.389186 O\n0.823032 0.823032 0.058964 O\n0.842199 0.842199 0.610814 O\n0.489045 0.489045 0.725110 O\n0.510955 0.510955 0.274890 O\n0.176968 0.176968 0.941036 O\n",
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"formula_full": "Mn2 Cr1 O6",
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"energy": -73.98201076000001,
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{
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"structure_string": "Zr1 Nb1 Ru2\n1.0\n-4.493014 5.585171 7.688685\n4.493014 -5.585171 7.688685\n4.493014 5.585171 -7.688685\nZr Nb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.254837 0.254837 Ru\n0.000000 0.745163 0.745163 Ru\n",
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{
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"created_at": "2022-09-04T14:40:30.977689Z",
"structure_string": "Ga4 Ag36 Se24\n1.0\n11.322400 0.000000 0.000000\n0.000000 11.322400 0.000000\n0.000000 0.000000 11.322400\nGa Ag Se\n4 36 24\ndirect\n0.508435 0.508435 0.508435 Ga\n0.991565 0.491565 0.008435 Ga\n0.008435 0.991565 0.491565 Ga\n0.491565 0.008435 0.991565 Ga\n0.824636 0.070036 0.134494 Ag\n0.134494 0.824636 0.070036 Ag\n0.070036 0.134494 0.824636 Ag\n0.429964 0.865506 0.324636 Ag\n0.634494 0.675364 0.929964 Ag\n0.929964 0.634494 0.675364 Ag\n0.365506 0.175364 0.570036 Ag\n0.865506 0.324636 0.429964 Ag\n0.570036 0.365506 0.175364 Ag\n0.324636 0.429964 0.865506 Ag\n0.175364 0.570036 0.365506 Ag\n0.675364 0.929964 0.634494 Ag\n0.226958 0.232349 0.030316 Ag\n0.030316 0.226958 0.232349 Ag\n0.232349 0.030316 0.226958 Ag\n0.267651 0.969684 0.726958 Ag\n0.530316 0.273042 0.767651 Ag\n0.767651 0.530316 0.273042 Ag\n0.469684 0.773042 0.732349 Ag\n0.969684 0.726958 0.267651 Ag\n0.732349 0.469684 0.773042 Ag\n0.726958 0.267651 0.969684 Ag\n0.773042 0.732349 0.469684 Ag\n0.273042 0.767651 0.530316 Ag\n0.829771 0.037710 0.862811 Ag\n0.862811 0.829771 0.037710 Ag\n0.037710 0.862811 0.829771 Ag\n0.462290 0.137189 0.329771 Ag\n0.362811 0.670229 0.962290 Ag\n0.962290 0.362811 0.670229 Ag\n0.637189 0.170229 0.537710 Ag\n0.137189 0.329771 0.462290 Ag\n0.537710 0.637189 0.170229 Ag\n0.329771 0.462290 0.137189 Ag\n0.170229 0.537710 0.637189 Ag\n0.670229 0.962290 0.362811 Ag\n0.021543 0.021543 0.021543 Se\n0.478457 0.978457 0.521543 Se\n0.521543 0.478457 0.978457 Se\n0.978457 0.521543 0.478457 Se\n0.631011 0.631011 0.631011 Se\n0.868989 0.368989 0.131011 Se\n0.131011 0.868989 0.368989 Se\n0.368989 0.131011 0.868989 Se\n0.262177 0.262177 0.262177 Se\n0.237823 0.737823 0.762177 Se\n0.762177 0.237823 0.737823 Se\n0.737823 0.762177 0.237823 Se\n0.398920 0.626940 0.366305 Se\n0.366305 0.398920 0.626940 Se\n0.626940 0.366305 0.398920 Se\n0.873060 0.633695 0.898920 Se\n0.866305 0.101080 0.373060 Se\n0.373060 0.866305 0.101080 Se\n0.133695 0.601080 0.126940 Se\n0.633695 0.898920 0.873060 Se\n0.126940 0.133695 0.601080 Se\n0.898920 0.873060 0.633695 Se\n0.601080 0.126940 0.133695 Se\n0.101080 0.373060 0.866305 Se\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se",
"density": 6.929543293027072,
"density_atomic": 0.0440924765898407,
"volume": 1451.494788903424,
"volume_molar": 13.657978017473292,
"formula_full": "Ga4 Ag36 Se24",
"formula_reduced": "Ga(Ag3Se2)3",
"formula_anonymous": "AB6C9",
"energy": -220.43626428,
"energy_per_atom": -3.444316629375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.10826428,
"band_gap": 0.4779999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.471000Z",
"spacegroup": 198
},
{
"id": "mp-766090",
"created_at": "2022-09-04T14:40:30.984933Z",
"structure_string": "Hf6 Sc8 O24\n1.0\n6.178003 0.000000 0.000000\n-1.022525 6.101212 0.000000\n-1.990933 -2.357410 11.923223\nHf Sc O\n6 8 24\ndirect\n0.141426 0.612423 0.406592 Hf\n0.683506 0.857823 0.943879 Hf\n0.995213 0.997573 0.250765 Hf\n0.004787 0.002427 0.749235 Hf\n0.316494 0.142177 0.056121 Hf\n0.858574 0.387577 0.593408 Hf\n0.137079 0.605198 0.906091 Sc\n0.390583 0.687079 0.680298 Sc\n0.392700 0.681686 0.181074 Sc\n0.680086 0.859606 0.444464 Sc\n0.319914 0.140394 0.555536 Sc\n0.609417 0.312921 0.319702 Sc\n0.607300 0.318314 0.818926 Sc\n0.862921 0.394802 0.093909 Sc\n0.092684 0.939156 0.410455 O\n0.090545 0.945340 0.912068 O\n0.052023 0.679245 0.700975 O\n0.059874 0.676579 0.210136 O\n0.415277 0.817405 0.537231 O\n0.427006 0.825017 0.039600 O\n0.179271 0.417351 0.037002 O\n0.174623 0.419286 0.535870 O\n0.676570 0.908021 0.277559 O\n0.682615 0.908133 0.781915 O\n0.419955 0.573541 0.340214 O\n0.423545 0.584785 0.841495 O\n0.580045 0.426459 0.659786 O\n0.576455 0.415215 0.158505 O\n0.323430 0.091979 0.722441 O\n0.317385 0.091867 0.218085 O\n0.825377 0.580714 0.464130 O\n0.820729 0.582649 0.962998 O\n0.572994 0.174983 0.960400 O\n0.584723 0.182595 0.462769 O\n0.947977 0.320755 0.299025 O\n0.940126 0.323421 0.789864 O\n0.907316 0.060844 0.589545 O\n0.909455 0.054660 0.087932 O\n",
"nsites": 38,
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"elements": [
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"Sc",
"O"
],
"chemical_system": "Hf-O-Sc",
"density": 6.70448803097186,
"density_atomic": 0.08455235325457129,
"volume": 449.42569351782697,
"volume_molar": 7.122381019802563,
"formula_full": "Hf6 Sc8 O24",
"formula_reduced": "Hf3Sc4O12",
"formula_anonymous": "A3B4C12",
"energy": -380.27678392000007,
"energy_per_atom": -10.007283787368422,
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"formation_energy": null,
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"energy_uncorrected": -363.78878392,
"band_gap": 4.190799999999999,
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"is_magnetic": false,
"total_magnetization": 0.0009232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.594000Z",
"spacegroup": 2
},
{
"id": "mp-1195613",
"created_at": "2022-09-04T14:40:31.017260Z",
"structure_string": "Sr8 Al20 Pd16\n1.0\n4.321682 0.000000 0.000000\n0.000000 11.138561 0.000000\n0.000000 0.000000 18.309574\nSr Al Pd\n8 20 16\ndirect\n0.250000 0.166172 0.806539 Sr\n0.250000 0.333828 0.306539 Sr\n0.750000 0.833828 0.193461 Sr\n0.750000 0.666172 0.693461 Sr\n0.250000 0.739327 0.507731 Sr\n0.250000 0.760673 0.007731 Sr\n0.750000 0.260673 0.492269 Sr\n0.750000 0.239327 0.992269 Sr\n0.250000 0.857966 0.826648 Al\n0.250000 0.642034 0.326648 Al\n0.750000 0.142034 0.173352 Al\n0.750000 0.357966 0.673352 Al\n0.250000 0.044372 0.546548 Al\n0.250000 0.455628 0.046548 Al\n0.750000 0.955628 0.453452 Al\n0.750000 0.544372 0.953452 Al\n0.250000 0.928767 0.677560 Al\n0.250000 0.571233 0.177560 Al\n0.750000 0.071233 0.322440 Al\n0.750000 0.428767 0.822440 Al\n0.250000 0.452527 0.601150 Al\n0.250000 0.047473 0.101150 Al\n0.750000 0.547473 0.398850 Al\n0.750000 0.952527 0.898850 Al\n0.250000 0.608989 0.837272 Al\n0.250000 0.891011 0.337272 Al\n0.750000 0.391011 0.162728 Al\n0.750000 0.108989 0.662728 Al\n0.250000 0.435304 0.744321 Pd\n0.250000 0.064696 0.244321 Pd\n0.750000 0.564696 0.255679 Pd\n0.750000 0.935304 0.755679 Pd\n0.250000 0.419948 0.909223 Pd\n0.250000 0.080052 0.409223 Pd\n0.750000 0.580052 0.090777 Pd\n0.750000 0.919948 0.590777 Pd\n0.250000 0.224989 0.635887 Pd\n0.250000 0.275011 0.135887 Pd\n0.750000 0.775011 0.364113 Pd\n0.750000 0.724989 0.864113 Pd\n0.250000 0.015077 0.951542 Pd\n0.250000 0.484923 0.451542 Pd\n0.750000 0.984923 0.048458 Pd\n0.750000 0.515077 0.548458 Pd\n",
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"elements": [
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],
"chemical_system": "Al-Pd-Sr",
"density": 5.545300462050204,
"density_atomic": 0.04992206503642668,
"volume": 881.3737966947976,
"volume_molar": 12.06308424061749,
"formula_full": "Sr8 Al20 Pd16",
"formula_reduced": "Sr2Al5Pd4",
"formula_anonymous": "A2B4C5",
"energy": -203.87681228,
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"updated_at": "2021-11-28T01:34:57.420000Z",
"spacegroup": 62
}
]
}