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{
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{
"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",
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"density": 2.4386563594989004,
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"formula_full": "Co6 H6 C6 O18",
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"updated_at": "2021-11-28T01:34:35.097000Z",
"spacegroup": 2
},
{
"id": "mp-776023",
"created_at": "2022-09-04T14:39:08.331726Z",
"structure_string": "Cd8 Si8 O24\n1.0\n5.519971 0.000000 0.000000\n0.000000 9.745057 0.000000\n0.000000 0.000000 9.852316\nCd Si O\n8 8 24\ndirect\n0.250000 0.897398 0.000000 Cd\n0.250000 0.277742 0.000000 Cd\n0.750000 0.722258 0.000000 Cd\n0.750000 0.102602 0.000000 Cd\n0.250000 0.397398 0.500000 Cd\n0.250000 0.777742 0.500000 Cd\n0.750000 0.222258 0.500000 Cd\n0.750000 0.602602 0.500000 Cd\n0.083362 0.583261 0.209795 Si\n0.583362 0.416739 0.209795 Si\n0.083362 0.083261 0.290205 Si\n0.583362 0.916739 0.290205 Si\n0.416638 0.083261 0.709795 Si\n0.916638 0.916739 0.709795 Si\n0.916638 0.416739 0.790205 Si\n0.416638 0.583261 0.790205 Si\n0.091056 0.090375 0.124630 O\n0.591056 0.909625 0.124630 O\n0.568192 0.270252 0.131635 O\n0.068192 0.729748 0.131635 O\n0.826837 0.504390 0.158183 O\n0.326837 0.495610 0.158183 O\n0.326837 0.995610 0.341817 O\n0.826837 0.004390 0.341817 O\n0.068192 0.229748 0.368365 O\n0.568192 0.770252 0.368365 O\n0.091056 0.590375 0.375370 O\n0.591056 0.409625 0.375370 O\n0.908944 0.409625 0.624630 O\n0.408944 0.590375 0.624630 O\n0.431808 0.229748 0.631635 O\n0.931808 0.770252 0.631635 O\n0.173163 0.995610 0.658183 O\n0.673163 0.004390 0.658183 O\n0.173163 0.495610 0.841817 O\n0.673163 0.504390 0.841817 O\n0.931808 0.270252 0.868365 O\n0.431808 0.729748 0.868365 O\n0.408944 0.090375 0.875370 O\n0.908944 0.909625 0.875370 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 4.724748711745973,
"density_atomic": 0.07547454068362586,
"volume": 529.9800388010572,
"volume_molar": 7.979035984125568,
"formula_full": "Cd8 Si8 O24",
"formula_reduced": "CdSiO3",
"formula_anonymous": "ABC3",
"energy": -270.1860732,
"energy_per_atom": -6.75465183,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.776000Z",
"spacegroup": 60
},
{
"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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"elements": [
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"Zn",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-La-O-Zn",
"density": 6.025593776657649,
"density_atomic": 0.07820062846772662,
"volume": 511.5048406101748,
"volume_molar": 7.700885373939592,
"formula_full": "La4 Zn4 Fe4 Ag4 O24",
"formula_reduced": "LaZnFeAgO6",
"formula_anonymous": "ABCDE6",
"energy": -259.47259566,
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"updated_at": "2021-11-28T01:34:38.137000Z",
"spacegroup": 7
},
{
"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",
"nsites": 38,
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"elements": [
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"Nb",
"Fe"
],
"chemical_system": "Dy-Fe-Nb",
"density": 8.460881767824356,
"density_atomic": 0.07179151545032317,
"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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"updated_at": "2021-11-28T01:34:44.905000Z",
"spacegroup": 194
},
{
"id": "mp-605344",
"created_at": "2022-09-04T14:39:08.343900Z",
"structure_string": "Zn8 H32 Se8 O48\n1.0\n9.094160 0.000000 0.000000\n0.000000 10.330761 0.000000\n0.000000 0.000000 10.531417\nZn H Se O\n8 32 8 48\ndirect\n0.835699 0.872048 0.668893 Zn\n0.664301 0.872048 0.168893 Zn\n0.164301 0.627952 0.168893 Zn\n0.335699 0.627952 0.668893 Zn\n0.164301 0.127952 0.331107 Zn\n0.664301 0.372048 0.331107 Zn\n0.835699 0.372048 0.831107 Zn\n0.335699 0.127952 0.831107 Zn\n0.331072 0.824532 0.087503 H\n0.852299 0.438824 0.516561 H\n0.381826 0.461014 0.095225 H\n0.308120 0.870403 0.673918 H\n0.668928 0.175468 0.912497 H\n0.831072 0.675468 0.087503 H\n0.168928 0.824532 0.587503 H\n0.352299 0.061176 0.516561 H\n0.647701 0.938824 0.483439 H\n0.331072 0.324532 0.412497 H\n0.808120 0.129597 0.826082 H\n0.191880 0.870403 0.173918 H\n0.881826 0.538986 0.404775 H\n0.831072 0.175468 0.412497 H\n0.147701 0.561176 0.483439 H\n0.381826 0.961014 0.404775 H\n0.308120 0.370403 0.826082 H\n0.668928 0.675468 0.587503 H\n0.647701 0.438824 0.016561 H\n0.808120 0.629597 0.673918 H\n0.191880 0.370403 0.326082 H\n0.618174 0.038986 0.595225 H\n0.691880 0.129597 0.326082 H\n0.691880 0.629597 0.173918 H\n0.147701 0.061176 0.016561 H\n0.168928 0.324532 0.912497 H\n0.352299 0.561176 0.983439 H\n0.118174 0.461014 0.595225 H\n0.852299 0.938824 0.983439 H\n0.118174 0.961014 0.904775 H\n0.881826 0.038986 0.095225 H\n0.618174 0.538986 0.904775 H\n0.968396 0.345785 0.135225 Se\n0.468396 0.154215 0.135225 Se\n0.031604 0.654215 0.864775 Se\n0.531604 0.345785 0.635225 Se\n0.031604 0.154215 0.635225 Se\n0.468396 0.654215 0.364775 Se\n0.531604 0.845785 0.864775 Se\n0.968396 0.845785 0.364775 Se\n0.855363 0.448753 0.424049 O\n0.355363 0.051247 0.424049 O\n0.503034 0.695133 0.811031 O\n0.911311 0.555759 0.789359 O\n0.088689 0.444241 0.210641 O\n0.996966 0.695133 0.311031 O\n0.144637 0.051247 0.924049 O\n0.773737 0.192005 0.891453 O\n0.499590 0.355641 0.478100 O\n0.411311 0.944241 0.789359 O\n0.273737 0.307995 0.891453 O\n0.855363 0.948753 0.075951 O\n0.794222 0.391249 0.159973 O\n0.588689 0.055759 0.210641 O\n0.411311 0.444241 0.710641 O\n0.726263 0.192005 0.391453 O\n0.003034 0.804867 0.811031 O\n0.294222 0.608751 0.340027 O\n0.773737 0.692005 0.608547 O\n0.355363 0.551247 0.075951 O\n0.205778 0.608751 0.840027 O\n0.205778 0.108751 0.659973 O\n0.500410 0.644359 0.521900 O\n0.294222 0.108751 0.159973 O\n0.499590 0.855641 0.021900 O\n0.911311 0.055759 0.710641 O\n0.496966 0.304867 0.188969 O\n0.705778 0.891249 0.840027 O\n0.644637 0.448753 0.924049 O\n0.226263 0.307995 0.391453 O\n0.726263 0.692005 0.108547 O\n0.503034 0.195133 0.688969 O\n0.000410 0.855641 0.521900 O\n0.003034 0.304867 0.688969 O\n0.644637 0.948753 0.575951 O\n0.500410 0.144359 0.978100 O\n0.705778 0.391249 0.659973 O\n0.273737 0.807995 0.608547 O\n0.088689 0.944241 0.289359 O\n0.226263 0.807995 0.108547 O\n0.794222 0.891249 0.340027 O\n0.496966 0.804867 0.311031 O\n0.144637 0.551247 0.575951 O\n0.999590 0.144359 0.478100 O\n0.996966 0.195133 0.188969 O\n0.000410 0.355641 0.978100 O\n0.588689 0.555759 0.289359 O\n0.999590 0.644359 0.021900 O\n",
"nsites": 96,
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"elements": [
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"H",
"Se",
"O"
],
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"density": 3.2813573190455134,
"density_atomic": 0.09702631077698556,
"volume": 989.4223456630797,
"volume_molar": 6.206708996533793,
"formula_full": "Zn8 H32 Se8 O48",
"formula_reduced": "ZnH4SeO6",
"formula_anonymous": "ABC4D6",
"energy": -510.44583124,
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"energy_above_hull": null,
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"band_gap": 3.0276,
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"updated_at": "2021-11-28T01:34:25.485000Z",
"spacegroup": 61
},
{
"id": "mp-1069444",
"created_at": "2022-09-04T14:39:08.348688Z",
"structure_string": "Eu1 As2 Pd2\n1.0\n-2.185262 2.185262 5.183889\n2.185262 -2.185262 5.183889\n2.185262 2.185262 -5.183889\nEu As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.621152 0.621152 0.000000 As\n0.378848 0.378848 0.000000 As\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Pd"
],
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"volume": 99.01995223495813,
"volume_molar": 11.92624180814789,
"formula_full": "Eu1 As2 Pd2",
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"formula_anonymous": "AB2C2",
"energy": -34.03942647,
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"updated_at": "2021-11-28T01:34:40.126000Z",
"spacegroup": 139
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{
"id": "mp-2086",
"created_at": "2022-09-04T14:39:08.352142Z",
"structure_string": "Pu1 S1\n1.0\n0.000000 2.807918 2.807918\n2.807918 0.000000 2.807918\n2.807918 2.807918 0.000000\nPu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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"density": 10.353261624506704,
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"volume": 44.27751698419684,
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"formula_full": "Pu1 S1",
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"updated_at": "2021-11-28T01:34:40.698000Z",
"spacegroup": 225
},
{
"id": "mp-1101846",
"created_at": "2022-09-04T14:39:08.357064Z",
"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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