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{
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{
"id": "mp-1225151",
"created_at": "2022-09-04T14:39:08.382263Z",
"structure_string": "Eu1 V2 Bi1 O8\n1.0\n-3.682362 3.682362 3.249984\n3.682362 -3.682362 3.249984\n3.682362 3.682362 -3.249984\nEu V Bi O\n1 2 1 8\ndirect\n0.250000 0.750000 0.500000 Eu\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Bi\n0.920813 0.603201 0.682388 O\n0.488735 0.671344 0.817391 O\n0.853953 0.671344 0.182609 O\n0.920813 0.238425 0.317612 O\n0.328656 0.146047 0.817391 O\n0.761575 0.079187 0.682388 O\n0.396799 0.079187 0.317612 O\n0.328656 0.511265 0.182609 O\n",
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"volume_molar": 8.846344155426987,
"formula_full": "Eu1 V2 Bi1 O8",
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"spacegroup": 119
},
{
"id": "mp-1215207",
"created_at": "2022-09-04T14:39:08.389462Z",
"structure_string": "Zr1 Sc1 Fe4\n1.0\n0.000000 3.511246 3.511246\n3.511246 0.000000 3.511246\n3.511246 3.511246 0.000000\nZr Sc Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sc\n0.624610 0.624610 0.126171 Fe\n0.624610 0.126171 0.624610 Fe\n0.126171 0.624610 0.624610 Fe\n0.624610 0.624610 0.624610 Fe\n",
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"Sc",
"Fe"
],
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"volume": 86.57923976745582,
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"formula_full": "Zr1 Sc1 Fe4",
"formula_reduced": "ZrScFe4",
"formula_anonymous": "ABC4",
"energy": -50.51846866,
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"updated_at": "2021-11-28T01:34:25.053000Z",
"spacegroup": 216
},
{
"id": "mp-775445",
"created_at": "2022-09-04T14:39:08.407061Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.652051 0.000000 0.000000\n0.163633 7.603274 0.000000\n0.246074 3.328649 9.191193\nFe O F\n10 16 4\ndirect\n0.506482 0.698384 0.895489 Fe\n0.490979 0.897196 0.311211 Fe\n0.531446 0.106313 0.708179 Fe\n0.464294 0.307238 0.092662 Fe\n0.472852 0.492056 0.491668 Fe\n0.008419 0.395979 0.805306 Fe\n0.002782 0.794567 0.603720 Fe\n0.993827 0.197853 0.397846 Fe\n0.003475 0.615719 0.199365 Fe\n0.021442 0.994793 0.995574 Fe\n0.187828 0.234530 0.976107 O\n0.174801 0.435976 0.370335 O\n0.187821 0.632326 0.776402 O\n0.197646 0.853554 0.173001 O\n0.325919 0.935967 0.872549 O\n0.305481 0.335723 0.677986 O\n0.302161 0.548845 0.072556 O\n0.301111 0.141049 0.278606 O\n0.298497 0.730323 0.485529 O\n0.704815 0.861882 0.721923 O\n0.695060 0.259729 0.523207 O\n0.686213 0.659348 0.325345 O\n0.691462 0.461521 0.919319 O\n0.811891 0.960196 0.427996 O\n0.823709 0.160822 0.830197 O\n0.815596 0.771079 0.022404 O\n0.206221 0.038543 0.581064 F\n0.695346 0.066951 0.124584 F\n0.801009 0.550525 0.624957 F\n0.791417 0.361012 0.214917 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.548140202391646,
"density_atomic": 0.09227929339206825,
"volume": 325.1000186199802,
"volume_molar": 6.525993577360472,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.68349572,
"energy_per_atom": -7.2894498573333335,
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"updated_at": "2021-11-28T01:34:36.242000Z",
"spacegroup": 1
},
{
"id": "mp-555512",
"created_at": "2022-09-04T14:39:08.438572Z",
"structure_string": "Rb8 C8 O16\n1.0\n10.650062 0.000000 0.000000\n0.000000 6.478769 0.000000\n0.000000 1.112817 8.270880\nRb C O\n8 8 16\ndirect\n0.584134 0.769266 0.334065 Rb\n0.705396 0.283587 0.019957 Rb\n0.915866 0.769266 0.834065 Rb\n0.084134 0.230734 0.165935 Rb\n0.205396 0.716413 0.480043 Rb\n0.415866 0.230734 0.665935 Rb\n0.294604 0.716413 0.980043 Rb\n0.794604 0.283587 0.519957 Rb\n0.106570 0.166928 0.658478 C\n0.445392 0.312960 0.272906 C\n0.554608 0.687040 0.727094 C\n0.606570 0.833072 0.841522 C\n0.893430 0.833072 0.341522 C\n0.945392 0.687040 0.227094 C\n0.054608 0.312960 0.772906 C\n0.393430 0.166928 0.158478 C\n0.444303 0.724659 0.670295 O\n0.555697 0.275341 0.329705 O\n0.126213 0.459440 0.804775 O\n0.156478 0.998291 0.725960 O\n0.373787 0.459440 0.304775 O\n0.097671 0.225628 0.507588 O\n0.343522 0.998291 0.225960 O\n0.843522 0.001709 0.274040 O\n0.597671 0.774372 0.992412 O\n0.902329 0.774372 0.492412 O\n0.626213 0.540560 0.695225 O\n0.656478 0.001709 0.774040 O\n0.873787 0.540560 0.195225 O\n0.944303 0.275341 0.829705 O\n0.055697 0.724659 0.170295 O\n0.402329 0.225628 0.007588 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.0139522503153158,
"density_atomic": 0.05607297866603643,
"volume": 570.6848603600668,
"volume_molar": 10.739826745903958,
"formula_full": "Rb8 C8 O16",
"formula_reduced": "RbCO2",
"formula_anonymous": "ABC2",
"energy": -221.52034809,
"energy_per_atom": -6.9225108778125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.708000Z",
"spacegroup": 14
},
{
"id": "mp-698267",
"created_at": "2022-09-04T14:39:08.330553Z",
"structure_string": "Co6 H6 C6 O18\n1.0\n6.873101 0.000000 0.000000\n1.024513 8.044706 0.000000\n1.406917 2.665854 8.863132\nCo H C O\n6 6 6 18\ndirect\n0.997055 0.033725 0.763302 Co\n0.263070 0.257751 0.614149 Co\n0.728775 0.141481 0.987262 Co\n0.002945 0.966275 0.236698 Co\n0.736930 0.742249 0.385851 Co\n0.271225 0.858519 0.012738 Co\n0.508239 0.886510 0.743015 H\n0.842285 0.440482 0.713014 H\n0.013377 0.715682 0.917399 H\n0.491761 0.113490 0.256985 H\n0.157715 0.559518 0.286986 H\n0.986623 0.284318 0.082601 H\n0.161404 0.463155 0.223296 C\n0.428945 0.235707 0.182815 C\n0.420177 0.566231 0.521337 C\n0.838596 0.536845 0.776704 C\n0.571055 0.764293 0.817185 C\n0.579823 0.433769 0.478663 C\n0.480108 0.290948 0.045583 O\n0.687629 0.669926 0.735311 O\n0.738108 0.970231 0.309931 O\n0.519892 0.709052 0.954417 O\n0.312371 0.330074 0.264689 O\n0.261892 0.029769 0.690069 O\n0.042775 0.461135 0.142286 O\n0.737554 0.048458 0.831858 O\n0.002184 0.254712 0.638467 O\n0.957225 0.538865 0.857714 O\n0.262446 0.951542 0.168142 O\n0.997816 0.745288 0.361533 O\n0.943506 0.173838 0.079869 O\n0.540654 0.276057 0.519991 O\n0.260514 0.506652 0.595011 O\n0.056494 0.826162 0.920131 O\n0.459346 0.723943 0.480009 O\n0.739486 0.493348 0.404989 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 2.4386563594989004,
"density_atomic": 0.07346024634630587,
"volume": 490.0609757049957,
"volume_molar": 8.197822712995624,
"formula_full": "Co6 H6 C6 O18",
"formula_reduced": "CoHCO3",
"formula_anonymous": "ABCD3",
"energy": -243.92500502,
"energy_per_atom": -6.775694583888889,
"energy_above_hull": null,
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"spacegroup": 2
},
{
"id": "mp-1044078",
"created_at": "2022-09-04T14:39:08.338148Z",
"structure_string": "La4 Zn4 Fe4 Ag4 O24\n1.0\n-0.000287 5.181543 -0.090766\n0.000897 -0.317429 17.864672\n5.527526 -0.000299 0.000273\nLa Zn Fe Ag O\n4 4 4 4 24\ndirect\n0.969847 0.127530 0.065270 La\n0.969859 0.627525 0.065267 La\n0.469974 0.377518 0.434535 La\n0.470001 0.877514 0.434535 La\n0.535225 0.123500 0.564687 Zn\n0.535241 0.623493 0.564665 Zn\n0.035181 0.373528 0.935396 Zn\n0.035198 0.873532 0.935352 Zn\n0.003815 0.501462 0.505658 Fe\n0.503859 0.751544 0.994309 Fe\n0.003825 0.001503 0.505604 Fe\n0.503812 0.251524 0.994330 Fe\n0.994388 0.251586 0.507840 Ag\n0.994433 0.751574 0.507845 Ag\n0.494291 0.001586 0.992171 Ag\n0.494259 0.501594 0.992210 Ag\n0.673812 0.344361 0.041460 O\n0.673798 0.844325 0.041422 O\n0.173876 0.094329 0.458737 O\n0.173821 0.594320 0.458850 O\n0.192053 0.453031 0.191157 O\n0.192071 0.953017 0.191146 O\n0.692044 0.203074 0.309083 O\n0.692052 0.703061 0.309087 O\n0.208449 0.280254 0.202488 O\n0.208477 0.780229 0.202468 O\n0.708524 0.030278 0.297391 O\n0.708561 0.530279 0.297403 O\n0.886606 0.403904 0.566201 O\n0.886554 0.903877 0.566229 O\n0.387079 0.153830 0.933442 O\n0.387069 0.653823 0.933460 O\n0.267237 0.300050 0.736627 O\n0.267338 0.800009 0.736718 O\n0.767266 0.049974 0.763229 O\n0.767323 0.549950 0.763211 O\n0.267971 0.464368 0.721457 O\n0.268056 0.964355 0.721444 O\n0.768389 0.214401 0.778805 O\n0.768369 0.714384 0.778807 O\n",
"nsites": 40,
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"Fe",
"Ag",
"O"
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"density": 6.025593776657649,
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"formula_full": "La4 Zn4 Fe4 Ag4 O24",
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"energy": -259.47259566,
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{
"id": "mp-1197659",
"created_at": "2022-09-04T14:39:08.339989Z",
"structure_string": "Dy4 Nb4 Fe30\n1.0\n0.000089 0.000096 -8.474969\n-4.245881 -7.354524 0.000128\n-4.246174 7.354693 -0.000039\nDy Nb Fe\n4 4 30\ndirect\n0.750037 0.999974 0.000025 Dy\n0.249963 0.000026 0.999975 Dy\n0.249976 0.666727 0.333281 Dy\n0.750024 0.333273 0.666719 Dy\n0.599111 0.666719 0.333288 Nb\n0.400889 0.333281 0.666712 Nb\n0.099075 0.333272 0.666710 Nb\n0.900925 0.666728 0.333290 Nb\n0.499999 0.500000 0.999999 Fe\n0.499999 0.500000 0.500000 Fe\n0.499999 0.000000 0.500001 Fe\n0.000001 0.500000 0.000000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000001 0.000000 0.500000 Fe\n0.750019 0.670130 0.028326 Fe\n0.750015 0.358227 0.329945 Fe\n0.750022 0.971740 0.641777 Fe\n0.750019 0.358222 0.028258 Fe\n0.750022 0.971678 0.329874 Fe\n0.750015 0.670059 0.641772 Fe\n0.249981 0.329870 0.971674 Fe\n0.249985 0.641773 0.670056 Fe\n0.249978 0.028260 0.358223 Fe\n0.249981 0.641778 0.971741 Fe\n0.249978 0.028323 0.670127 Fe\n0.249985 0.329940 0.358229 Fe\n0.488426 0.837047 0.674002 Fe\n0.488476 0.837005 0.163001 Fe\n0.488424 0.325997 0.162955 Fe\n0.511573 0.162953 0.325999 Fe\n0.511523 0.162995 0.836999 Fe\n0.511575 0.674003 0.837044 Fe\n0.988443 0.162943 0.325990 Fe\n0.988491 0.162988 0.836999 Fe\n0.988441 0.674015 0.837053 Fe\n0.011558 0.837058 0.674010 Fe\n0.011510 0.837012 0.163001 Fe\n0.011560 0.325984 0.162946 Fe\n",
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"elements": [
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],
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"density": 8.460881767824356,
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"volume": 529.3104590652424,
"volume_molar": 8.388373921660811,
"formula_full": "Dy4 Nb4 Fe30",
"formula_reduced": "Dy2Nb2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -313.5735385,
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},
{
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"formula_full": "Zn8 H32 Se8 O48",
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"updated_at": "2021-11-28T01:34:25.485000Z",
"spacegroup": 61
},
{
"id": "mp-1069444",
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{
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{
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"structure_string": "Mg3 Ti1 H8\n1.0\n4.624149 0.000000 0.000000\n0.000000 4.624149 0.000000\n0.000000 0.000000 4.624149\nMg Ti H\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.243175 0.243175 0.756825 H\n0.243175 0.756825 0.243175 H\n0.756825 0.243175 0.243175 H\n0.756825 0.756825 0.756825 H\n0.756825 0.756825 0.243175 H\n0.756825 0.243175 0.756825 H\n0.243175 0.756825 0.756825 H\n0.243175 0.243175 0.243175 H\n",
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"formula_full": "Mg3 Ti1 H8",
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{
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"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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}