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{
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{
"id": "mp-1103210",
"created_at": "2022-09-04T14:45:29.143894Z",
"structure_string": "Eu4 Mg4 Ni4\n1.0\n6.803490 0.000000 0.000000\n0.000000 6.803490 0.000000\n0.000000 0.000000 6.803490\nEu Mg Ni\n4 4 4\ndirect\n0.179408 0.679408 0.820592 Eu\n0.679408 0.820592 0.179408 Eu\n0.820592 0.179408 0.679408 Eu\n0.320592 0.320592 0.320592 Eu\n0.845731 0.345731 0.154269 Mg\n0.345731 0.154269 0.845731 Mg\n0.154269 0.845731 0.345731 Mg\n0.654269 0.654269 0.654269 Mg\n0.454649 0.954649 0.545351 Ni\n0.954649 0.545351 0.454649 Ni\n0.545351 0.454649 0.954649 Ni\n0.045351 0.045351 0.045351 Ni\n",
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{
"id": "mp-765222",
"created_at": "2022-09-04T14:45:29.153935Z",
"structure_string": "Li2 Sn6 P12 O40\n1.0\n5.304746 -6.981012 0.000000\n5.304746 6.981012 0.000000\n0.000000 0.000000 12.517924\nLi Sn P O\n2 6 12 40\ndirect\n0.582741 0.582741 0.500000 Li\n0.417259 0.417259 0.000000 Li\n0.126381 0.126381 0.000000 Sn\n0.702896 0.297104 0.250000 Sn\n0.776355 0.223645 0.750000 Sn\n0.297104 0.702896 0.750000 Sn\n0.223645 0.776355 0.250000 Sn\n0.873619 0.873619 0.500000 Sn\n0.092678 0.377977 0.317991 P\n0.377977 0.092678 0.682009 P\n0.219343 0.317174 0.777450 P\n0.317174 0.219343 0.222550 P\n0.714578 0.145131 0.016404 P\n0.145131 0.714578 0.983596 P\n0.854869 0.285422 0.483596 P\n0.285422 0.854869 0.516404 P\n0.682826 0.780657 0.722550 P\n0.780657 0.682826 0.277450 P\n0.907322 0.622023 0.817991 P\n0.622023 0.907322 0.182009 P\n0.243007 0.183352 0.691314 O\n0.183352 0.243007 0.308686 O\n0.364198 0.035902 0.560708 O\n0.035902 0.364198 0.439292 O\n0.316252 0.326349 0.126528 O\n0.326349 0.316252 0.873472 O\n0.049461 0.665868 0.742884 O\n0.665868 0.049461 0.257116 O\n0.469255 0.265820 0.290337 O\n0.265820 0.469255 0.709663 O\n0.955310 0.736923 0.309622 O\n0.736923 0.955310 0.690378 O\n0.211110 0.536925 0.304780 O\n0.536925 0.211110 0.695220 O\n0.143451 0.651258 0.096377 O\n0.651258 0.143451 0.903623 O\n0.108446 0.823850 0.529914 O\n0.823850 0.108446 0.470086 O\n0.255099 0.646237 0.910547 O\n0.646237 0.255099 0.089453 O\n0.744901 0.353763 0.410547 O\n0.353763 0.744901 0.589453 O\n0.891554 0.176150 0.029914 O\n0.176150 0.891554 0.970086 O\n0.856549 0.348742 0.596377 O\n0.348742 0.856549 0.403623 O\n0.788890 0.463075 0.804780 O\n0.463075 0.788890 0.195220 O\n0.044690 0.263077 0.809622 O\n0.263077 0.044690 0.190378 O\n0.530745 0.734180 0.790337 O\n0.734180 0.530745 0.209663 O\n0.950539 0.334132 0.242884 O\n0.334132 0.950539 0.757116 O\n0.683748 0.673651 0.626528 O\n0.673651 0.683748 0.373472 O\n0.964098 0.635802 0.939292 O\n0.635802 0.964098 0.060708 O\n0.816648 0.756993 0.808686 O\n0.756993 0.816648 0.191314 O\n",
"nsites": 60,
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"elements": [
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],
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"volume": 927.1399279718728,
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"formula_full": "Li2 Sn6 P12 O40",
"formula_reduced": "LiSn3(P3O10)2",
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"energy": -436.90888608,
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"spacegroup": 20
},
{
"id": "mp-1002136",
"created_at": "2022-09-04T14:45:30.423081Z",
"structure_string": "La2 Au2\n1.0\n1.996426 -5.806238 0.000000\n1.996426 5.806238 0.000000\n0.000000 0.000000 4.864815\nLa Au\n2 2\ndirect\n0.864075 0.135925 0.750000 La\n0.135925 0.864075 0.250000 La\n0.586014 0.413986 0.750000 Au\n0.413986 0.586014 0.250000 Au\n",
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"density": 9.890279565043379,
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"formula_full": "La2 Au2",
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"updated_at": "2021-11-28T01:36:58.510000Z",
"spacegroup": 63
},
{
"id": "mp-1173632",
"created_at": "2022-09-04T14:45:29.043934Z",
"structure_string": "Sr16 Fe16 O43\n1.0\n4.843538 0.013232 2.789555\n1.636715 4.567419 2.772696\n0.182027 -0.036086 44.320751\nSr Fe O\n16 16 43\ndirect\n0.250116 0.250532 0.031237 Sr\n0.249251 0.251326 0.154225 Sr\n0.734822 0.748629 0.095694 Sr\n0.250749 0.248674 0.283275 Sr\n0.750000 0.750000 0.218750 Sr\n0.249884 0.249468 0.406263 Sr\n0.765178 0.751371 0.341806 Sr\n0.248933 0.249440 0.529513 Sr\n0.734593 0.747869 0.470773 Sr\n0.241680 0.240356 0.660306 Sr\n0.749831 0.746549 0.594316 Sr\n0.258320 0.259644 0.777194 Sr\n0.750000 0.750000 0.718750 Sr\n0.251067 0.250560 0.907987 Sr\n0.750169 0.753451 0.843184 Sr\n0.765407 0.752131 0.966727 Sr\n0.978020 0.019075 0.997522 Fe\n0.999643 0.000825 0.124896 Fe\n0.522075 0.481913 0.064927 Fe\n0.975407 0.980902 0.252561 Fe\n0.524593 0.519098 0.184939 Fe\n0.977925 0.018087 0.372573 Fe\n0.500357 0.499175 0.312604 Fe\n0.000554 0.000107 0.499962 Fe\n0.521980 0.480925 0.439978 Fe\n0.980016 0.980141 0.627454 Fe\n0.524273 0.518300 0.560244 Fe\n0.997565 0.999766 0.750301 Fe\n0.502435 0.500234 0.687199 Fe\n0.975727 0.981700 0.877256 Fe\n0.519984 0.519859 0.810046 Fe\n0.499446 0.499893 0.937538 Fe\n0.236301 0.268767 0.093009 O\n0.228820 0.781121 0.086979 O\n0.749630 0.251811 0.031048 O\n0.750861 0.750063 0.031440 O\n0.249779 0.732026 0.156885 O\n0.735774 0.262244 0.096908 O\n0.250000 0.750000 0.218750 O\n0.705453 0.219084 0.162989 O\n0.774951 0.735853 0.153194 O\n0.250221 0.767974 0.280615 O\n0.750000 0.250000 0.218750 O\n0.263699 0.231233 0.344491 O\n0.271180 0.718879 0.350521 O\n0.794547 0.280916 0.274511 O\n0.725049 0.764147 0.284306 O\n0.764226 0.237756 0.340592 O\n0.236273 0.267462 0.468173 O\n0.750370 0.248189 0.406452 O\n0.228639 0.781403 0.461831 O\n0.252876 0.729208 0.531341 O\n0.749139 0.749937 0.406060 O\n0.736554 0.263851 0.471968 O\n0.707271 0.216616 0.538621 O\n0.246692 0.754235 0.592402 O\n0.753590 0.256265 0.594017 O\n0.774630 0.736741 0.527961 O\n0.269893 0.780066 0.651397 O\n0.250000 0.250000 0.718750 O\n0.784578 0.267560 0.652194 O\n0.250000 0.750000 0.718750 O\n0.750000 0.250000 0.718750 O\n0.745660 0.747784 0.658728 O\n0.230107 0.719934 0.786103 O\n0.715422 0.232440 0.785306 O\n0.253308 0.745765 0.845098 O\n0.754340 0.752216 0.778772 O\n0.263727 0.232538 0.969327 O\n0.746410 0.243735 0.843483 O\n0.247124 0.770792 0.906159 O\n0.271361 0.718597 0.975669 O\n0.792729 0.283384 0.898879 O\n0.763446 0.236149 0.965532 O\n0.725370 0.763259 0.909539 O\n",
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"elements": [
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],
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"volume": 977.5318427041983,
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"formula_full": "Sr16 Fe16 O43",
"formula_reduced": "Sr16Fe16O43",
"formula_anonymous": "A16B16C43",
"energy": -546.25060911,
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},
{
"id": "mp-1086664",
"created_at": "2022-09-04T14:45:29.050807Z",
"structure_string": "Rb1 Cd4 As3\n1.0\n12.542624 -2.288963 0.000000\n12.542624 2.288963 0.000000\n12.124900 0.000000 3.942532\nRb Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.913796 0.913796 0.913796 Cd\n0.086204 0.086204 0.086204 Cd\n0.697309 0.697309 0.697309 Cd\n0.302691 0.302691 0.302691 Cd\n0.769034 0.769034 0.769034 As\n0.230966 0.230966 0.230966 As\n0.000000 0.000000 0.000000 As\n",
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],
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"density": 5.573907660963002,
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"volume": 226.37705122606567,
"volume_molar": 17.040930841463727,
"formula_full": "Rb1 Cd4 As3",
"formula_reduced": "RbCd4As3",
"formula_anonymous": "AB3C4",
"energy": -20.35589408,
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"updated_at": "2021-11-28T01:37:00.369000Z",
"spacegroup": 166
},
{
"id": "mp-1068559",
"created_at": "2022-09-04T14:45:29.054083Z",
"structure_string": "La1 Co1 Si3\n1.0\n-2.086431 2.086431 4.852466\n2.086431 -2.086431 4.852466\n2.086431 2.086431 -4.852466\nLa Co Si\n1 1 3\ndirect\n0.004000 0.004000 0.000000 La\n0.662370 0.662370 0.000000 Co\n0.426319 0.426319 0.000000 Si\n0.261155 0.761155 0.500000 Si\n0.761155 0.261155 0.500000 Si\n",
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"volume": 84.4949096733138,
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"formula_full": "La1 Co1 Si3",
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{
"id": "mp-1176154",
"created_at": "2022-09-04T14:45:29.055200Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.019228 0.000000 0.000000\n1.198810 9.720880 0.000000\n0.381263 0.460870 9.960593\nLi Mn Co O\n9 2 5 16\ndirect\n0.868895 0.256447 0.810320 Li\n0.134012 0.746642 0.685251 Li\n0.380168 0.252782 0.561726 Li\n0.629428 0.748407 0.439263 Li\n0.869221 0.251362 0.313095 Li\n0.125341 0.745973 0.187372 Li\n0.364424 0.256218 0.066170 Li\n0.628140 0.740996 0.937675 Li\n0.249930 0.499551 0.874770 Li\n0.999145 0.000712 0.996627 Mn\n0.507241 0.999915 0.251937 Mn\n0.493228 0.999421 0.748021 Co\n0.753358 0.499009 0.634042 Co\n0.999593 0.999923 0.504045 Co\n0.249814 0.500173 0.375036 Co\n0.746810 0.501265 0.115896 Co\n0.413884 0.115971 0.900384 O\n0.692653 0.614947 0.762648 O\n0.906165 0.113678 0.656457 O\n0.160020 0.613979 0.526535 O\n0.453372 0.115756 0.406681 O\n0.702981 0.610063 0.274267 O\n0.910994 0.116404 0.153650 O\n0.171638 0.614666 0.038151 O\n0.331157 0.385291 0.710863 O\n0.540573 0.887263 0.596113 O\n0.797152 0.390227 0.475673 O\n0.096878 0.882283 0.349459 O\n0.334908 0.386843 0.223826 O\n0.589675 0.884425 0.094764 O\n0.808838 0.384638 0.987667 O\n0.090363 0.884771 0.841615 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1094970",
"created_at": "2022-09-04T14:45:33.620641Z",
"structure_string": "Mg6 Al2\n1.0\n3.076477 -5.328614 0.000000\n3.076477 5.328614 0.000000\n0.000000 0.000000 5.096382\nMg Al\n6 2\ndirect\n0.662538 0.831269 0.750000 Mg\n0.168731 0.337462 0.750000 Mg\n0.168731 0.831269 0.750000 Mg\n0.831269 0.662538 0.250000 Mg\n0.831269 0.168731 0.250000 Mg\n0.337462 0.168731 0.250000 Mg\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n",
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"formula_full": "Mg6 Al2",
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{
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"created_at": "2022-09-04T14:45:29.085185Z",
"structure_string": "Ho2 Zr2 Sb2\n1.0\n-2.134789 2.134789 8.295625\n2.134789 -2.134789 8.295625\n2.134789 2.134789 -8.295625\nHo Zr Sb\n2 2 2\ndirect\n0.676478 0.676478 0.000000 Ho\n0.323522 0.323522 0.000000 Ho\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.134018 0.134018 0.000000 Sb\n0.865982 0.865982 0.000000 Sb\n",
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{
"id": "mp-1096518",
"created_at": "2022-09-04T14:45:29.092084Z",
"structure_string": "Ti2 Ir1 Ru1\n1.0\n-4.443410 5.217340 7.460092\n4.443410 -5.217340 7.460092\n4.443410 5.217340 -7.460092\nTi Ir Ru\n2 1 1\ndirect\n0.000000 0.244857 0.244857 Ti\n0.000000 0.755143 0.755143 Ti\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ti2 Ir1 Ru1",
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},
{
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"created_at": "2022-09-04T14:45:29.092750Z",
"structure_string": "Ir3 Ru1\n1.0\n-1.928513 1.928513 3.866931\n1.928513 -1.928513 3.866931\n1.928513 1.928513 -3.866931\nIr Ru\n3 1\ndirect\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
"chemical_system": "Ir-Ru",
"density": 19.562686031021332,
"density_atomic": 0.06953259465957734,
"volume": 57.526977377782124,
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"formula_full": "Ir3 Ru1",
"formula_reduced": "Ir3Ru",
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"spacegroup": 139
},
{
"id": "mp-1178311",
"created_at": "2022-09-04T14:45:29.117969Z",
"structure_string": "Fe6 O8 F4\n1.0\n3.294548 4.527676 0.000000\n-3.294548 4.527676 0.000000\n0.000000 2.747110 6.717348\nFe O F\n6 8 4\ndirect\n0.353110 0.646890 0.000000 Fe\n0.985429 0.356043 0.846058 Fe\n0.340925 0.659075 0.500000 Fe\n0.992851 0.304750 0.326830 Fe\n0.695250 0.007149 0.673170 Fe\n0.643957 0.014571 0.153942 Fe\n0.642463 0.357537 0.500000 O\n0.881764 0.228007 0.132798 O\n0.241609 0.564906 0.787549 O\n0.435094 0.758391 0.212451 O\n0.771993 0.118236 0.867202 O\n0.042263 0.957737 0.500000 O\n0.696377 0.659236 0.832114 O\n0.340764 0.303623 0.167886 O\n0.300878 0.035609 0.832447 F\n0.572810 0.901936 0.467614 F\n0.098064 0.427190 0.532386 F\n0.964391 0.699122 0.167553 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Fe-O",
"density": 4.466694230430989,
"density_atomic": 0.08982008894873571,
"volume": 200.40060314651208,
"volume_molar": 6.704670225206637,
"formula_full": "Fe6 O8 F4",
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}
]
}