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{
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"results": [
{
"id": "mp-773725",
"created_at": "2022-09-04T14:47:27.958256Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.637303 0.000000 0.000000\n0.055670 8.642310 0.000000\n0.010902 0.319673 10.036434\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.749216 0.913671 0.123493 Na\n0.500263 0.248519 0.624017 Na\n0.763331 0.918349 0.627659 Li\n0.972119 0.733262 0.389130 Li\n0.528638 0.733776 0.390124 Li\n0.976280 0.731530 0.883389 Li\n0.522964 0.733637 0.882614 Li\n0.472432 0.268401 0.114700 Li\n0.029351 0.269737 0.113774 Li\n0.020836 0.266934 0.614447 Li\n0.243226 0.083807 0.370356 Li\n0.237338 0.086598 0.872635 Li\n0.248920 0.647786 0.113281 Mn\n0.250338 0.646193 0.610944 Mn\n0.755274 0.351257 0.383301 Mn\n0.751845 0.354311 0.888670 Mn\n0.749096 0.584747 0.144227 P\n0.754903 0.594538 0.643551 P\n0.250918 0.408044 0.351583 P\n0.245809 0.411700 0.854542 P\n0.249502 0.962163 0.135795 C\n0.240758 0.957111 0.638940 C\n0.750834 0.038449 0.371365 C\n0.752721 0.047098 0.860756 C\n0.749114 0.889834 0.353863 O\n0.750800 0.897445 0.845874 O\n0.247044 0.920012 0.012879 O\n0.248176 0.920205 0.515022 O\n0.248552 0.857904 0.232629 O\n0.254551 0.849935 0.733545 O\n0.933523 0.675254 0.088037 O\n0.563868 0.676573 0.088825 O\n0.933697 0.697554 0.594712 O\n0.565792 0.682869 0.590145 O\n0.750653 0.584670 0.300258 O\n0.246352 0.577825 0.400244 O\n0.750690 0.585308 0.799884 O\n0.249837 0.581083 0.902522 O\n0.747750 0.412499 0.103118 O\n0.244487 0.417204 0.195401 O\n0.769461 0.426811 0.593813 O\n0.230868 0.420171 0.699362 O\n0.440082 0.315681 0.397361 O\n0.071478 0.309358 0.405607 O\n0.434579 0.315697 0.899306 O\n0.067259 0.315832 0.913298 O\n0.755672 0.134013 0.268902 O\n0.758333 0.138672 0.755606 O\n0.748485 0.091273 0.490905 O\n0.749490 0.106918 0.976992 O\n0.252627 0.107721 0.165369 O\n0.219869 0.100061 0.673224 O\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
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"energy": -380.19521608,
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"updated_at": "2021-11-28T01:38:13.848000Z",
"spacegroup": 1
},
{
"id": "mp-776142",
"created_at": "2022-09-04T14:47:30.709760Z",
"structure_string": "Nb1 Fe3 Cu2 P6 O24\n1.0\n8.651210 -0.032901 -0.023223\n4.328396 7.490628 -0.023223\n4.328396 2.486978 7.065762\nNb Fe Cu P O\n1 3 2 6 24\ndirect\n0.858135 0.858135 0.858135 Nb\n0.145472 0.145472 0.145472 Fe\n0.355948 0.355948 0.355948 Fe\n0.644733 0.644733 0.644733 Fe\n0.006066 0.006066 0.006066 Cu\n0.500472 0.500472 0.500472 Cu\n0.045554 0.747708 0.451169 P\n0.451169 0.045554 0.747708 P\n0.747708 0.451169 0.045554 P\n0.257195 0.536232 0.956747 P\n0.536232 0.956747 0.257195 P\n0.956747 0.257195 0.536232 P\n0.115949 0.309391 0.505645 O\n0.309391 0.505645 0.115949 O\n0.059384 0.914464 0.262554 O\n0.505645 0.115949 0.309391 O\n0.997320 0.809813 0.617690 O\n0.237211 0.586071 0.445816 O\n0.262554 0.059384 0.914464 O\n0.445816 0.237211 0.586071 O\n0.191725 0.383121 0.994258 O\n0.586071 0.445816 0.237211 O\n0.089049 0.732944 0.938719 O\n0.383121 0.994258 0.191725 O\n0.617690 0.997320 0.809813 O\n0.914464 0.262554 0.059384 O\n0.415855 0.556727 0.761678 O\n0.809813 0.617690 0.997320 O\n0.556727 0.761678 0.415855 O\n0.732944 0.938719 0.089049 O\n0.761678 0.415855 0.556727 O\n0.994258 0.191725 0.383121 O\n0.493931 0.884465 0.690789 O\n0.938719 0.089049 0.732944 O\n0.690789 0.493931 0.884465 O\n0.884465 0.690789 0.493931 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"P",
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],
"chemical_system": "Cu-Fe-Nb-O-P",
"density": 3.4567397716459403,
"density_atomic": 0.07827879068392923,
"volume": 459.89468776235015,
"volume_molar": 7.693195956892006,
"formula_full": "Nb1 Fe3 Cu2 P6 O24",
"formula_reduced": "NbFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -278.23181258,
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"updated_at": "2021-11-28T01:38:15.629000Z",
"spacegroup": 146
},
{
"id": "mp-1208233",
"created_at": "2022-09-04T14:47:27.900342Z",
"structure_string": "U8 Al2\n1.0\n0.000000 5.086442 5.086442\n5.086442 0.000000 5.086442\n5.086442 5.086442 0.000000\nU Al\n8 2\ndirect\n0.409037 0.409037 0.409037 U\n0.409037 0.409037 0.772888 U\n0.409037 0.772888 0.409037 U\n0.840963 0.840963 0.477112 U\n0.840963 0.840963 0.840963 U\n0.772888 0.409037 0.409037 U\n0.840963 0.477112 0.840963 U\n0.477112 0.840963 0.840963 U\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n",
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"elements": [
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"Al"
],
"chemical_system": "Al-U",
"density": 12.354711446109985,
"density_atomic": 0.03799511071503416,
"volume": 263.19175840809254,
"volume_molar": 15.849778160054468,
"formula_full": "U8 Al2",
"formula_reduced": "U4Al",
"formula_anonymous": "AB4",
"energy": -86.55286551,
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"updated_at": "2021-11-28T01:38:12.136000Z",
"spacegroup": 227
},
{
"id": "mp-1210236",
"created_at": "2022-09-04T14:47:30.795636Z",
"structure_string": "Nd2 Fe21 B6\n1.0\n0.000000 5.446216 5.446216\n5.446216 0.000000 5.446216\n5.446216 5.446216 0.000000\nNd Fe B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.337663 0.000000 0.000000 Fe\n0.662337 0.000000 0.000000 Fe\n0.000000 0.337663 0.662337 Fe\n0.000000 0.662337 0.337663 Fe\n0.000000 0.337663 0.000000 Fe\n0.662337 0.000000 0.337663 Fe\n0.000000 0.662337 0.000000 Fe\n0.337663 0.000000 0.662337 Fe\n0.000000 0.000000 0.337663 Fe\n0.000000 0.000000 0.662337 Fe\n0.662337 0.337663 0.000000 Fe\n0.337663 0.662337 0.000000 Fe\n0.389042 0.389042 0.389042 Fe\n0.610958 0.610958 0.610958 Fe\n0.389042 0.389042 0.832874 Fe\n0.389042 0.832874 0.389042 Fe\n0.610958 0.610958 0.167126 Fe\n0.610958 0.167126 0.610958 Fe\n0.832874 0.389042 0.389042 Fe\n0.167126 0.610958 0.610958 Fe\n0.000000 0.000000 0.000000 Fe\n0.728315 0.271685 0.271685 B\n0.271685 0.728315 0.728315 B\n0.271685 0.728315 0.271685 B\n0.728315 0.271685 0.728315 B\n0.271685 0.271685 0.728315 B\n0.728315 0.728315 0.271685 B\n",
"nsites": 29,
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"elements": [
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"B"
],
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"density": 7.843611708336193,
"density_atomic": 0.08976011846775832,
"volume": 323.08335255168754,
"volume_molar": 6.709149745789543,
"formula_full": "Nd2 Fe21 B6",
"formula_reduced": "Nd2(Fe7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -230.30005319,
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"spacegroup": 225
},
{
"id": "mp-774326",
"created_at": "2022-09-04T14:47:28.714170Z",
"structure_string": "Ni6 O2 F10\n1.0\n3.352476 4.522014 0.000000\n-3.352476 4.522014 0.000000\n0.000000 2.668496 6.770874\nNi O F\n6 2 10\ndirect\n0.329498 0.329498 0.161000 Ni\n0.338172 0.338172 0.674212 Ni\n0.663853 0.663853 0.339283 Ni\n0.663933 0.663933 0.827823 Ni\n0.000737 0.000737 0.499445 Ni\n0.004643 0.004643 0.000813 Ni\n0.232160 0.232160 0.964459 O\n0.565815 0.565815 0.630494 O\n0.968774 0.363512 0.333504 F\n0.636760 0.030160 0.666681 F\n0.104129 0.104129 0.700506 F\n0.430008 0.430008 0.367649 F\n0.768015 0.768015 0.035512 F\n0.898471 0.898471 0.297702 F\n0.697648 0.303710 0.000366 F\n0.030160 0.636760 0.666681 F\n0.363512 0.968774 0.333504 F\n0.303710 0.697648 0.000366 F\n",
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"elements": [
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"density": 4.644051631208123,
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"volume": 205.29213330730542,
"volume_molar": 6.8683229094293194,
"formula_full": "Ni6 O2 F10",
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"energy": -99.63209933,
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"spacegroup": 8
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{
"id": "mp-763910",
"created_at": "2022-09-04T14:47:30.673640Z",
"structure_string": "Li4 Mn1 Fe3 O8\n1.0\n2.954724 5.241883 0.000000\n-2.954724 5.241883 0.000000\n0.000000 3.385916 4.908960\nLi Mn Fe O\n4 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.259676 0.259676 0.750478 O\n0.234387 0.749022 0.739083 O\n0.250978 0.765613 0.260917 O\n0.258382 0.258382 0.224083 O\n0.741618 0.741618 0.775917 O\n0.749022 0.234387 0.739083 O\n0.765613 0.250978 0.260917 O\n0.740324 0.740324 0.249522 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.13032205176711,
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"volume": 152.06306220155645,
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"formula_full": "Li4 Mn1 Fe3 O8",
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"spacegroup": 12
},
{
"id": "mp-752860",
"created_at": "2022-09-04T14:47:27.969124Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.156308 4.453055 0.000000\n-3.156308 4.453055 0.000000\n0.000000 2.855101 6.662779\nMn O F\n6 10 2\ndirect\n0.670442 0.670442 0.839884 Mn\n0.348206 0.348206 0.672597 Mn\n0.651794 0.651794 0.327403 Mn\n0.329558 0.329558 0.160116 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.639802 0.029615 0.669352 O\n0.970385 0.360198 0.330648 O\n0.569055 0.569055 0.624456 O\n0.235414 0.235414 0.960973 O\n0.764586 0.764586 0.039027 O\n0.430945 0.430945 0.375544 O\n0.360198 0.970385 0.330648 O\n0.029615 0.639802 0.669352 O\n0.694169 0.305831 0.000000 O\n0.305831 0.694169 0.000000 O\n0.880249 0.880249 0.305166 F\n0.119751 0.119751 0.694834 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.677854912148969,
"density_atomic": 0.09610581499057542,
"volume": 187.29355764544698,
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"formula_full": "Mn6 O10 F2",
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"energy": -143.13649617,
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{
"id": "mp-727084",
"created_at": "2022-09-04T14:47:30.805898Z",
"structure_string": "Rb8 Cd4 C8 Cl8 O20\n1.0\n6.116664 0.000000 0.000000\n0.000000 11.051498 0.000000\n0.000000 0.000000 15.826547\nRb Cd C Cl O\n8 4 8 8 20\ndirect\n0.162092 0.111317 0.614399 Rb\n0.837908 0.888683 0.114399 Rb\n0.162092 0.388683 0.385601 Rb\n0.837908 0.611317 0.885601 Rb\n0.837908 0.888683 0.385601 Rb\n0.162092 0.111317 0.885601 Rb\n0.837908 0.611317 0.614399 Rb\n0.162092 0.388683 0.114399 Rb\n0.648895 0.914058 0.750000 Cd\n0.351105 0.085942 0.250000 Cd\n0.648895 0.585942 0.250000 Cd\n0.351105 0.414058 0.750000 Cd\n0.311058 0.701230 0.750000 C\n0.688942 0.298770 0.250000 C\n0.311058 0.798770 0.250000 C\n0.688942 0.201230 0.750000 C\n0.171675 0.820406 0.750000 C\n0.828325 0.179594 0.250000 C\n0.171675 0.679594 0.250000 C\n0.828325 0.320406 0.750000 C\n0.658877 0.914738 0.915015 Cl\n0.341123 0.085262 0.415015 Cl\n0.658877 0.585262 0.084985 Cl\n0.341123 0.414738 0.584985 Cl\n0.341123 0.085262 0.084985 Cl\n0.658877 0.914738 0.584985 Cl\n0.341123 0.414738 0.915015 Cl\n0.658877 0.585262 0.415015 Cl\n0.199759 0.604229 0.750000 O\n0.800241 0.395771 0.250000 O\n0.199759 0.895771 0.250000 O\n0.800241 0.104229 0.750000 O\n0.967492 0.803248 0.750000 O\n0.032508 0.196752 0.250000 O\n0.967492 0.696752 0.250000 O\n0.032508 0.303248 0.750000 O\n0.267767 0.922039 0.750000 O\n0.732233 0.077961 0.250000 O\n0.267767 0.577961 0.250000 O\n0.732233 0.422039 0.750000 O\n0.516982 0.709082 0.750000 O\n0.483018 0.290918 0.250000 O\n0.516982 0.790918 0.250000 O\n0.483018 0.209082 0.750000 O\n0.780220 0.250000 0.500000 O\n0.219780 0.750000 0.000000 O\n0.219780 0.750000 0.500000 O\n0.780220 0.250000 0.000000 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Rb8 Cd4 C8 Cl8 O20",
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},
{
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{
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{
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{
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"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n11.408049 0.000000 0.000000\n0.000000 3.424102 0.000000\n0.000000 0.000000 12.045466\nNb Cr Cu S\n2 6 4 16\ndirect\n0.146728 0.250000 0.713663 Nb\n0.646728 0.250000 0.786337 Nb\n0.112466 0.250000 0.078917 Cr\n0.883987 0.750000 0.936373 Cr\n0.383987 0.750000 0.563627 Cr\n0.612466 0.250000 0.421083 Cr\n0.853009 0.750000 0.295166 Cr\n0.353009 0.750000 0.204834 Cr\n0.117094 0.750000 0.413625 Cu\n0.874913 0.250000 0.554850 Cu\n0.374913 0.250000 0.945150 Cu\n0.617094 0.750000 0.086375 Cu\n0.032126 0.750000 0.612401 S\n0.971831 0.250000 0.382649 S\n0.471831 0.250000 0.117351 S\n0.532126 0.750000 0.887599 S\n0.025617 0.250000 0.882967 S\n0.970808 0.750000 0.119565 S\n0.470808 0.750000 0.380435 S\n0.525617 0.250000 0.617033 S\n0.215609 0.250000 0.249297 S\n0.796870 0.750000 0.747159 S\n0.296870 0.750000 0.752841 S\n0.715609 0.250000 0.250703 S\n0.249250 0.750000 0.030093 S\n0.749692 0.250000 0.979347 S\n0.249692 0.250000 0.520653 S\n0.749250 0.750000 0.469907 S\n",
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}