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{
"id": "mp-754818",
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"structure_string": "Na4 Ta4 O12\n1.0\n0.000000 5.248795 5.248795\n5.248795 0.000000 5.248795\n5.248795 5.248795 0.000000\nNa Ta O\n4 4 12\ndirect\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.125000 0.125000 Ta\n0.625000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.125000 0.625000 0.125000 Ta\n0.805110 0.194890 0.194890 O\n0.444890 0.055110 0.444890 O\n0.444890 0.444890 0.055110 O\n0.055110 0.055110 0.444890 O\n0.055110 0.444890 0.055110 O\n0.194890 0.805110 0.805110 O\n0.055110 0.444890 0.444890 O\n0.194890 0.805110 0.194890 O\n0.805110 0.805110 0.194890 O\n0.194890 0.194890 0.805110 O\n0.805110 0.194890 0.805110 O\n0.444890 0.055110 0.055110 O\n",
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{
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{
"id": "mp-1198298",
"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
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"volume": 1083.9714590716058,
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"formula_full": "Y12 Mn12 Sn24",
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},
{
"id": "mp-20529",
"created_at": "2022-09-04T14:48:27.420824Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n5.156375 2.990372 0.000000\n-5.156375 2.990372 0.000000\n0.000000 0.571413 14.862755\nBa Na Ir O\n6 2 4 18\ndirect\n0.328044 0.660010 0.584748 Ba\n0.998575 0.001425 0.750000 Ba\n0.339990 0.671956 0.915252 Ba\n0.671956 0.339990 0.415252 Ba\n0.001425 0.998575 0.250000 Ba\n0.660010 0.328044 0.084748 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.684150 0.347712 0.842550 Ir\n0.347712 0.684150 0.342550 Ir\n0.315850 0.652288 0.157450 Ir\n0.652288 0.315850 0.657450 Ir\n0.146168 0.329960 0.097944 O\n0.670040 0.853832 0.402056 O\n0.853832 0.670040 0.902056 O\n0.329960 0.146168 0.597944 O\n0.794125 0.142777 0.590737 O\n0.857223 0.205875 0.909263 O\n0.205875 0.857223 0.409263 O\n0.142777 0.794125 0.090737 O\n0.794425 0.610558 0.576903 O\n0.389442 0.205575 0.923097 O\n0.205575 0.389442 0.423097 O\n0.610558 0.794425 0.076903 O\n0.035849 0.519207 0.260392 O\n0.480793 0.964151 0.239608 O\n0.964151 0.480793 0.739608 O\n0.519207 0.035849 0.760392 O\n0.481282 0.518718 0.250000 O\n0.518718 0.481282 0.750000 O\n",
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"elements": [
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"density": 6.980498281962434,
"density_atomic": 0.06545189552313098,
"volume": 458.35188973859243,
"volume_molar": 9.200865325392677,
"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -203.01535215,
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"spacegroup": 15
},
{
"id": "mp-1026870",
"created_at": "2022-09-04T14:48:29.750691Z",
"structure_string": "Mg14 Co1 Si1\n1.0\n6.182738 0.000000 -0.000000\n-3.091369 5.354407 -0.000000\n0.000000 -0.000000 10.129234\nMg Co Si\n14 1 1\ndirect\n0.164444 0.832221 0.125000 Mg\n0.167213 0.833606 0.625000 Mg\n0.667779 0.335556 0.125000 Mg\n0.666394 0.332787 0.625000 Mg\n0.667779 0.832221 0.125000 Mg\n0.666394 0.833606 0.625000 Mg\n0.326970 0.173030 0.366595 Mg\n0.326970 0.173030 0.883405 Mg\n0.326970 0.653941 0.366595 Mg\n0.326970 0.653941 0.883405 Mg\n0.846059 0.173030 0.366595 Mg\n0.846059 0.173030 0.883405 Mg\n0.833333 0.666667 0.374841 Mg\n0.833333 0.666667 0.875159 Mg\n0.166667 0.333333 0.125000 Co\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.115931836404184,
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{
"id": "mp-1201660",
"created_at": "2022-09-04T14:48:28.855228Z",
"structure_string": "Ho10 Ge20 Os8\n1.0\n13.164534 0.000000 0.000000\n0.000000 13.164534 0.000000\n0.000000 0.000000 4.267019\nHo Ge Os\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.671850 0.171850 0.500000 Ho\n0.328150 0.828150 0.500000 Ho\n0.171850 0.328150 0.500000 Ho\n0.828150 0.671850 0.500000 Ho\n0.883348 0.383348 0.500000 Ho\n0.116652 0.616652 0.500000 Ho\n0.383348 0.116652 0.500000 Ho\n0.616652 0.883348 0.500000 Ho\n0.567557 0.067557 0.000000 Ge\n0.432443 0.932443 0.000000 Ge\n0.067557 0.432443 0.000000 Ge\n0.932443 0.567557 0.000000 Ge\n0.663777 0.697795 0.000000 Ge\n0.336223 0.302205 0.000000 Ge\n0.163777 0.802205 0.000000 Ge\n0.836223 0.197795 0.000000 Ge\n0.302205 0.663777 0.000000 Ge\n0.697795 0.336223 0.000000 Ge\n0.197795 0.163777 0.000000 Ge\n0.802205 0.836223 0.000000 Ge\n0.657843 0.508169 0.500000 Ge\n0.342157 0.491831 0.500000 Ge\n0.157843 0.991831 0.500000 Ge\n0.842157 0.008169 0.500000 Ge\n0.491831 0.657843 0.500000 Ge\n0.508169 0.342157 0.500000 Ge\n0.008169 0.157843 0.500000 Ge\n0.991831 0.842157 0.500000 Ge\n0.747722 0.518435 0.000000 Os\n0.252278 0.481565 0.000000 Os\n0.247722 0.981565 0.000000 Os\n0.752278 0.018435 0.000000 Os\n0.481565 0.747722 0.000000 Os\n0.518435 0.252278 0.000000 Os\n0.018435 0.247722 0.000000 Os\n0.981565 0.752278 0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:48:29.534453Z",
"structure_string": "La4 Ti6 O18\n1.0\n7.920449 0.000000 0.000000\n-2.844533 8.551396 0.000000\n-0.126765 -1.992560 5.566774\nLa Ti O\n4 6 18\ndirect\n0.579765 0.806847 0.180805 La\n0.214879 0.128809 0.192732 La\n0.785121 0.871191 0.807268 La\n0.420235 0.193153 0.819195 La\n0.851061 0.426327 0.075664 Ti\n0.998378 0.766586 0.486439 Ti\n0.660908 0.338915 0.483943 Ti\n0.339092 0.661085 0.516057 Ti\n0.001622 0.233414 0.513561 Ti\n0.148939 0.573673 0.924336 Ti\n0.998416 0.716318 0.003156 O\n0.694325 0.118370 0.011450 O\n0.690179 0.579137 0.025048 O\n0.954741 0.989916 0.324658 O\n0.948659 0.459794 0.324571 O\n0.496630 0.184053 0.281041 O\n0.390343 0.612245 0.321312 O\n0.763034 0.656658 0.461323 O\n0.775425 0.121451 0.521387 O\n0.224575 0.878549 0.478613 O\n0.236966 0.343342 0.538677 O\n0.609657 0.387755 0.678688 O\n0.503370 0.815947 0.718959 O\n0.051341 0.540206 0.675429 O\n0.045259 0.010084 0.675342 O\n0.309821 0.420863 0.974952 O\n0.305675 0.881630 0.988550 O\n0.001584 0.283682 0.996844 O\n",
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{
"id": "mp-1042299",
"created_at": "2022-09-04T14:48:29.059797Z",
"structure_string": "Mg2 Mo4 O14\n1.0\n6.797899 0.000000 0.000000\n0.000000 6.459199 0.000000\n0.000000 2.383598 7.847873\nMg Mo O\n2 4 14\ndirect\n0.137504 0.099410 0.357461 Mg\n0.637504 0.900590 0.642539 Mg\n0.142563 0.898817 0.793023 Mo\n0.642563 0.101183 0.206977 Mo\n0.685202 0.364992 0.774163 Mo\n0.185202 0.635008 0.225837 Mo\n0.377262 0.578759 0.367167 O\n0.877262 0.421241 0.632833 O\n0.760579 0.042617 0.415266 O\n0.260579 0.957383 0.584734 O\n0.029962 0.400806 0.278397 O\n0.529962 0.599194 0.721603 O\n0.398436 0.186764 0.231856 O\n0.898436 0.813236 0.768144 O\n0.062239 0.871422 0.248622 O\n0.562239 0.128578 0.751378 O\n0.260352 0.699180 0.988280 O\n0.760352 0.300820 0.011720 O\n0.120844 0.137249 0.844512 O\n0.620844 0.862751 0.155488 O\n",
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"formula_full": "Mg2 Mo4 O14",
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{
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{
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}