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{
"id": "mp-1323652",
"created_at": "2022-09-04T14:45:54.944041Z",
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{
"id": "mp-1223233",
"created_at": "2022-09-04T14:45:41.378369Z",
"structure_string": "La4 V2 Fe2 O12\n1.0\n0.000653 5.663663 -0.000012\n-0.000260 -0.000006 7.935330\n5.586035 0.000670 -0.000220\nLa V Fe O\n4 2 2 12\ndirect\n0.541371 0.250172 0.510405 La\n0.041351 0.249859 0.989585 La\n0.458631 0.749853 0.489620 La\n0.958617 0.750148 0.010393 La\n0.000002 0.000001 0.499996 V\n0.500001 0.499996 0.000001 V\n0.000005 0.499996 0.500002 Fe\n0.500003 0.999999 0.999997 Fe\n0.980708 0.250419 0.413999 O\n0.480713 0.249609 0.085917 O\n0.019298 0.749578 0.586001 O\n0.519283 0.750385 0.914088 O\n0.786487 0.045958 0.789454 O\n0.286502 0.453997 0.710388 O\n0.213516 0.954037 0.210545 O\n0.713499 0.545999 0.289615 O\n0.214247 0.544961 0.210655 O\n0.714262 0.955025 0.289238 O\n0.785753 0.455030 0.789341 O\n0.285752 0.044979 0.710760 O\n",
"nsites": 20,
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"density_atomic": 0.0796643383767933,
"volume": 251.05336223850594,
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"formula_full": "La4 V2 Fe2 O12",
"formula_reduced": "La2VFeO6",
"formula_anonymous": "ABC2D6",
"energy": -175.5035132,
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"updated_at": "2021-11-28T01:37:17.093000Z",
"spacegroup": 14
},
{
"id": "mp-560784",
"created_at": "2022-09-04T14:45:41.178574Z",
"structure_string": "Ca2 Fe6 P6 O26\n1.0\n6.408598 0.000000 0.000000\n0.000000 7.676360 0.000000\n0.000000 1.764731 10.140074\nCa Fe P O\n2 6 6 26\ndirect\n0.750000 0.344528 0.194728 Ca\n0.250000 0.655472 0.805272 Ca\n0.250000 0.646376 0.202733 Fe\n0.750000 0.353624 0.797267 Fe\n0.250000 0.212612 0.437750 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.787388 0.562250 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.783139 0.489650 P\n0.750000 0.216861 0.510350 P\n0.250000 0.263195 0.761402 P\n0.750000 0.736805 0.238598 P\n0.750000 0.683956 0.885967 P\n0.250000 0.316044 0.114033 P\n0.750000 0.640263 0.742782 O\n0.560493 0.249507 0.414206 O\n0.250000 0.210305 0.625030 O\n0.548882 0.789493 0.904237 O\n0.750000 0.346512 0.607513 O\n0.750000 0.123458 0.907980 O\n0.250000 0.653488 0.392487 O\n0.048882 0.210507 0.095763 O\n0.250000 0.974432 0.411524 O\n0.750000 0.025568 0.588476 O\n0.061990 0.378958 0.786148 O\n0.250000 0.876542 0.092020 O\n0.561990 0.621042 0.213852 O\n0.750000 0.495176 0.967165 O\n0.750000 0.789695 0.374970 O\n0.451118 0.210507 0.095763 O\n0.939507 0.249507 0.414206 O\n0.439507 0.750493 0.585794 O\n0.438010 0.378958 0.786148 O\n0.250000 0.359737 0.257218 O\n0.750000 0.911847 0.132358 O\n0.250000 0.088153 0.867642 O\n0.938010 0.621042 0.213852 O\n0.951118 0.789493 0.904237 O\n0.060493 0.750493 0.585794 O\n0.250000 0.504824 0.032835 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.3855807964133087,
"density_atomic": 0.08018636070570238,
"volume": 498.8379525890546,
"volume_molar": 7.5101809173037335,
"formula_full": "Ca2 Fe6 P6 O26",
"formula_reduced": "CaFe3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -316.02970093000005,
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"spacegroup": 11
},
{
"id": "mp-1181716",
"created_at": "2022-09-04T14:45:41.260471Z",
"structure_string": "Cr1 Cu3 Hg1 Se4\n1.0\n5.886325 0.000000 0.000000\n0.000000 5.886325 0.000000\n0.000000 0.000000 5.886325\nCr Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.233788 0.233788 0.233788 Se\n0.766212 0.766212 0.233788 Se\n0.233788 0.766212 0.766212 Se\n0.766212 0.233788 0.766212 Se\n",
"nsites": 9,
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"elements": [
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"Hg",
"Se"
],
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"density": 6.180090550000619,
"density_atomic": 0.04412754824402836,
"volume": 203.9542271922606,
"volume_molar": 13.647122941653477,
"formula_full": "Cr1 Cu3 Hg1 Se4",
"formula_reduced": "CrCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.4701718,
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"updated_at": "2021-11-28T01:37:06.026000Z",
"spacegroup": 215
},
{
"id": "mp-1093609",
"created_at": "2022-09-04T14:45:41.358933Z",
"structure_string": "Na1 In2 Pb1\n1.0\n-5.907214 6.092831 8.329903\n5.907214 -6.092831 8.329903\n5.907214 6.092831 -8.329903\nNa In Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.263301 0.263301 In\n0.000000 0.736699 0.736699 In\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
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"density_atomic": 0.0033354790676495064,
"volume": 1199.2280325772747,
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"formula_full": "Na1 In2 Pb1",
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"formula_anonymous": "ABC2",
"energy": -6.73195729,
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"spacegroup": 71
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{
"id": "mp-734797",
"created_at": "2022-09-04T14:45:41.509199Z",
"structure_string": "Na12 P16 O48\n1.0\n10.093384 0.000000 0.000000\n0.000000 8.844610 0.000000\n0.000000 8.849742 11.526755\nNa P O\n12 16 48\ndirect\n0.467523 0.184677 0.252582 Na\n0.032477 0.184677 0.752582 Na\n0.532477 0.815323 0.747418 Na\n0.967523 0.815323 0.247418 Na\n0.513572 0.732716 0.321036 Na\n0.986428 0.732716 0.821036 Na\n0.486428 0.267284 0.678964 Na\n0.013572 0.267284 0.178964 Na\n0.482726 0.236530 0.460319 Na\n0.017274 0.236530 0.960319 Na\n0.517274 0.763470 0.539681 Na\n0.982726 0.763470 0.039681 Na\n0.220436 0.456693 0.478503 P\n0.279564 0.456693 0.978503 P\n0.779564 0.543307 0.521497 P\n0.720436 0.543307 0.021497 P\n0.220729 0.469628 0.269900 P\n0.279271 0.469628 0.769900 P\n0.779271 0.530372 0.730100 P\n0.720729 0.530372 0.230100 P\n0.777867 0.119533 0.409133 P\n0.722133 0.119533 0.909133 P\n0.222133 0.880467 0.590867 P\n0.277867 0.880467 0.090867 P\n0.217555 0.863167 0.391017 P\n0.282445 0.863167 0.891017 P\n0.782445 0.136833 0.608983 P\n0.717555 0.136833 0.108983 P\n0.155916 0.497834 0.362362 O\n0.344084 0.497834 0.862362 O\n0.844084 0.502166 0.637638 O\n0.655916 0.502166 0.137638 O\n0.368593 0.444640 0.476498 O\n0.131407 0.444640 0.976498 O\n0.631407 0.555360 0.523502 O\n0.868593 0.555360 0.023502 O\n0.855592 0.703836 0.416183 O\n0.644408 0.703836 0.916183 O\n0.144408 0.296164 0.583817 O\n0.355592 0.296164 0.083817 O\n0.814065 0.339391 0.308279 O\n0.685935 0.339391 0.808279 O\n0.185935 0.660609 0.691721 O\n0.314065 0.660609 0.191721 O\n0.608537 0.511597 0.303509 O\n0.891463 0.511597 0.803509 O\n0.391463 0.488403 0.696491 O\n0.108537 0.488403 0.196491 O\n0.314432 0.305068 0.328053 O\n0.185568 0.305068 0.828053 O\n0.685568 0.694932 0.671947 O\n0.814432 0.694932 0.171947 O\n0.167858 0.908092 0.477985 O\n0.332142 0.908092 0.977985 O\n0.832142 0.091908 0.522015 O\n0.667858 0.091908 0.022015 O\n0.874980 0.014667 0.384996 O\n0.625020 0.014667 0.884996 O\n0.125020 0.985333 0.615004 O\n0.374980 0.985333 0.115004 O\n0.632393 0.078614 0.415121 O\n0.867607 0.078614 0.915121 O\n0.367607 0.921386 0.584879 O\n0.132393 0.921386 0.084879 O\n0.171620 0.639413 0.467018 O\n0.328380 0.639413 0.967018 O\n0.828380 0.360587 0.532982 O\n0.671620 0.360587 0.032982 O\n0.366443 0.874570 0.382098 O\n0.133557 0.874570 0.882098 O\n0.633557 0.125430 0.617902 O\n0.866443 0.125430 0.117902 O\n0.132076 0.973111 0.285672 O\n0.367924 0.973111 0.785672 O\n0.867924 0.026889 0.714328 O\n0.632076 0.026889 0.214328 O\n",
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"formula_full": "Na12 P16 O48",
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"energy": -529.92347366,
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{
"id": "mp-1215651",
"created_at": "2022-09-04T14:45:41.568329Z",
"structure_string": "Zr3 Fe1 Cu2 S8\n1.0\n6.189856 -3.657078 0.000000\n6.189856 3.657078 0.000000\n4.029189 0.000000 5.954342\nZr Fe Cu S\n3 1 2 8\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Fe\n0.121284 0.121284 0.121284 Cu\n0.878716 0.878716 0.878716 Cu\n0.749058 0.749058 0.749058 S\n0.263155 0.734771 0.734771 S\n0.734771 0.734771 0.263155 S\n0.734771 0.263155 0.734771 S\n0.250942 0.250942 0.250942 S\n0.736845 0.265229 0.265229 S\n0.265229 0.265229 0.736845 S\n0.265229 0.736845 0.265229 S\n",
"nsites": 14,
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"volume": 269.5743336405066,
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"formula_full": "Zr3 Fe1 Cu2 S8",
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{
"id": "mp-1100760",
"created_at": "2022-09-04T14:45:41.587609Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443732 4.895687 0.000000\n-1.443732 4.895687 0.000000\n0.000000 3.151772 20.397001\nLi Mn Co O\n9 2 5 16\ndirect\n0.247795 0.247795 0.068410 Li\n0.767990 0.767990 0.178072 Li\n0.253649 0.253649 0.304696 Li\n0.753239 0.753239 0.438733 Li\n0.243955 0.243955 0.565319 Li\n0.751272 0.751272 0.691835 Li\n0.245359 0.245359 0.811023 Li\n0.746878 0.746878 0.941041 Li\n0.498500 0.498500 0.122509 Li\n0.990288 0.990288 0.004295 Mn\n0.499994 0.499994 0.373964 Mn\n0.014689 0.014689 0.236212 Co\n0.002196 0.002196 0.501842 Co\n0.496996 0.496996 0.626865 Co\n0.999095 0.999095 0.751027 Co\n0.497940 0.497940 0.875582 Co\n0.382013 0.382013 0.970953 O\n0.882905 0.882905 0.084529 O\n0.387767 0.387767 0.221597 O\n0.886579 0.886579 0.350421 O\n0.391513 0.391513 0.466078 O\n0.887788 0.887788 0.593962 O\n0.380095 0.380095 0.722794 O\n0.888083 0.888083 0.846335 O\n0.129000 0.129000 0.160785 O\n0.606869 0.606869 0.289315 O\n0.111756 0.111756 0.404041 O\n0.619813 0.619813 0.528114 O\n0.109686 0.109686 0.656286 O\n0.616619 0.616619 0.780305 O\n0.102481 0.102481 0.907924 O\n0.607201 0.607201 0.025136 O\n",
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],
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"volume": 288.3344531186838,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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{
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{
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"created_at": "2022-09-04T14:45:41.220321Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n7.365152 -4.294619 0.000000\n7.365152 4.294619 0.000000\n4.860960 0.000000 7.004305\nLi V P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.859194 0.859194 0.859194 V\n0.640806 0.640806 0.640806 V\n0.359194 0.359194 0.359194 V\n0.140806 0.140806 0.140806 V\n0.960074 0.250000 0.539926 P\n0.539926 0.960074 0.250000 P\n0.250000 0.539926 0.960074 P\n0.750000 0.460074 0.039926 P\n0.460074 0.039926 0.750000 P\n0.039926 0.750000 0.460074 P\n0.056113 0.915057 0.267918 O\n0.875949 0.691633 0.501804 O\n0.501804 0.875949 0.691633 O\n0.767918 0.415057 0.556113 O\n0.732082 0.943887 0.084943 O\n0.084943 0.732082 0.943887 O\n0.415057 0.556113 0.767918 O\n0.375949 0.001804 0.191633 O\n0.443887 0.232082 0.584943 O\n0.808367 0.624051 0.998196 O\n0.998196 0.808367 0.624051 O\n0.691633 0.501804 0.875949 O\n0.308367 0.498196 0.124051 O\n0.943887 0.084943 0.732082 O\n0.191633 0.375949 0.001804 O\n0.556113 0.767918 0.415057 O\n0.001804 0.191633 0.375949 O\n0.584943 0.443887 0.232082 O\n0.915057 0.267918 0.056113 O\n0.267918 0.056113 0.915057 O\n0.232082 0.584943 0.443887 O\n0.498196 0.124051 0.308367 O\n0.124051 0.308367 0.498196 O\n0.624051 0.998196 0.808367 O\n",
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{
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"structure_string": "Nd2 Co4\n1.0\n0.000000 3.637512 3.637512\n3.637512 0.000000 3.637512\n3.637512 3.637512 0.000000\nNd Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Nd\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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}