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{
"id": "mp-1080292",
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"structure_string": "Ce4 Se8\n1.0\n8.908715 0.000000 0.000000\n0.000000 7.518005 0.000000\n0.000000 2.268094 8.022321\nCe Se\n4 8\ndirect\n0.500000 0.012180 0.008994 Ce\n0.500000 0.538525 0.474222 Ce\n0.000000 0.966277 0.770363 Ce\n0.000000 0.542899 0.430710 Ce\n0.000000 0.334945 0.755500 Se\n0.738307 0.425915 0.319628 Se\n0.261693 0.425915 0.319628 Se\n0.500000 0.916792 0.352171 Se\n0.256151 0.822446 0.937936 Se\n0.743849 0.822446 0.937936 Se\n0.000000 0.894972 0.465165 Se\n0.500000 0.368789 0.810727 Se\n",
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"formula_full": "Ce4 Se8",
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"spacegroup": 6
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{
"id": "mp-541041",
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"structure_string": "Nd4 Ag4 P16 O48\n1.0\n13.365817 0.000000 0.000000\n0.000000 7.373384 0.000000\n0.000000 7.288400 10.067274\nNd Ag P O\n4 4 16 48\ndirect\n0.781491 0.034483 0.977913 Nd\n0.281491 0.965517 0.522087 Nd\n0.218509 0.965517 0.022087 Nd\n0.718509 0.034483 0.477913 Nd\n0.722754 0.431793 0.567420 Ag\n0.222754 0.568207 0.932580 Ag\n0.277246 0.568207 0.432580 Ag\n0.777246 0.431793 0.067420 Ag\n0.599854 0.507011 0.746626 P\n0.099854 0.492989 0.753374 P\n0.400146 0.492989 0.253374 P\n0.900146 0.507011 0.246626 P\n0.909956 0.062451 0.702300 P\n0.409956 0.937549 0.797700 P\n0.090044 0.937549 0.297700 P\n0.590044 0.062451 0.202300 P\n0.886428 0.613499 0.763068 P\n0.386428 0.386501 0.736932 P\n0.113572 0.386501 0.236932 P\n0.613572 0.613499 0.263068 P\n0.625880 0.842047 0.804093 P\n0.125880 0.157953 0.695907 P\n0.374120 0.157953 0.195907 P\n0.874120 0.842047 0.304093 P\n0.986544 0.575737 0.707887 O\n0.486544 0.424263 0.792113 O\n0.013456 0.424263 0.292113 O\n0.513456 0.575737 0.207887 O\n0.664352 0.302258 0.800360 O\n0.164352 0.697742 0.699640 O\n0.335648 0.697742 0.199640 O\n0.835648 0.302258 0.300360 O\n0.620836 0.596134 0.835656 O\n0.120836 0.403866 0.664344 O\n0.379164 0.403866 0.164344 O\n0.879164 0.596134 0.335656 O\n0.607177 0.690902 0.599917 O\n0.107177 0.309098 0.900083 O\n0.392823 0.309098 0.400083 O\n0.892823 0.690902 0.099917 O\n0.520545 0.857284 0.861763 O\n0.020545 0.142716 0.638237 O\n0.479455 0.142716 0.138237 O\n0.979455 0.857284 0.361763 O\n0.920465 0.792834 0.790635 O\n0.420465 0.207166 0.709365 O\n0.079535 0.207166 0.209365 O\n0.579535 0.792834 0.290635 O\n0.890208 0.123698 0.796117 O\n0.390208 0.876302 0.703883 O\n0.109792 0.876302 0.203883 O\n0.609792 0.123698 0.296117 O\n0.839630 0.148688 0.587116 O\n0.339630 0.851312 0.912884 O\n0.160370 0.851312 0.412884 O\n0.660370 0.148688 0.087116 O\n0.856946 0.403746 0.895212 O\n0.356946 0.596254 0.604788 O\n0.143054 0.596254 0.104788 O\n0.643054 0.403746 0.395212 O\n0.812194 0.715967 0.651985 O\n0.312194 0.284033 0.848015 O\n0.187806 0.284033 0.348015 O\n0.687806 0.715967 0.151985 O\n0.706425 0.827339 0.893389 O\n0.206425 0.172661 0.606611 O\n0.293575 0.172661 0.106611 O\n0.793575 0.827339 0.393389 O\n0.632451 0.017512 0.656941 O\n0.132451 0.982488 0.843059 O\n0.367549 0.982488 0.343059 O\n0.867549 0.017512 0.156941 O\n",
"nsites": 72,
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"elements": [
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"density_atomic": 0.07257018741795788,
"volume": 992.1429523851996,
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"formula_full": "Nd4 Ag4 P16 O48",
"formula_reduced": "NdAg(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.82306273,
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"updated_at": "2021-11-28T01:39:44.681000Z",
"spacegroup": 14
},
{
"id": "mp-690672",
"created_at": "2022-09-04T14:48:30.368366Z",
"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n6.904563 4.470276 0.000000\n-6.904563 4.470276 0.000000\n0.000000 0.666735 6.199256\nK Na Fe Cl\n3 1 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Fe\n0.250566 0.508959 0.328042 Cl\n0.233302 0.233302 0.752273 Cl\n0.508959 0.250566 0.328042 Cl\n0.749434 0.491041 0.671958 Cl\n0.766698 0.766698 0.247727 Cl\n0.491041 0.749434 0.671958 Cl\n",
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"elements": [
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"formula_full": "K3 Na1 Fe1 Cl6",
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"updated_at": "2021-11-28T01:39:48.075000Z",
"spacegroup": 12
},
{
"id": "mp-1227065",
"created_at": "2022-09-04T14:48:30.366763Z",
"structure_string": "Ca1 La2 Zr1 O6\n1.0\n0.000000 4.229078 4.229078\n4.229078 0.000000 4.229078\n4.229078 4.229078 0.000000\nCa La Zr O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Zr\n0.243557 0.756443 0.756443 O\n0.756443 0.243557 0.243557 O\n0.756443 0.756443 0.243557 O\n0.243557 0.243557 0.756443 O\n0.756443 0.243557 0.756443 O\n0.243557 0.756443 0.243557 O\n",
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],
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"formula_full": "Ca1 La2 Zr1 O6",
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},
{
"id": "mp-754829",
"created_at": "2022-09-04T14:48:30.360020Z",
"structure_string": "Na8 V2 O8\n1.0\n5.809624 0.000000 0.000000\n2.140151 5.425234 0.000000\n2.874069 0.453080 8.207928\nNa V O\n8 2 8\ndirect\n0.478693 0.734507 0.566542 Na\n0.948288 0.238114 0.603250 Na\n0.521307 0.265493 0.433458 Na\n0.051712 0.761886 0.396750 Na\n0.599770 0.742438 0.180291 Na\n0.760698 0.247419 0.016828 Na\n0.239302 0.752581 0.983172 Na\n0.400230 0.257562 0.819709 Na\n0.155501 0.282283 0.242338 V\n0.844499 0.717717 0.757662 V\n0.701914 0.972790 0.622174 O\n0.165068 0.520137 0.643611 O\n0.834932 0.479863 0.356389 O\n0.298086 0.027210 0.377826 O\n0.361443 0.476001 0.199634 O\n0.149916 0.141726 0.074113 O\n0.638557 0.523999 0.800366 O\n0.850084 0.858274 0.925887 O\n",
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"elements": [
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],
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"formula_full": "Na8 V2 O8",
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},
{
"id": "mp-782105",
"created_at": "2022-09-04T14:48:30.350846Z",
"structure_string": "Na12 Sb4 H120 S12 N40\n1.0\n6.160995 0.000000 0.000000\n0.000000 10.000472 0.000000\n0.000000 0.798667 34.039405\nNa Sb H S N\n12 4 120 12 40\ndirect\n0.498962 0.060445 0.412121 Na\n0.001038 0.060445 0.912121 Na\n0.550160 0.409728 0.322667 Na\n0.949840 0.409728 0.822667 Na\n0.479918 0.454638 0.446881 Na\n0.020082 0.454638 0.946881 Na\n0.979918 0.545362 0.053119 Na\n0.520082 0.545362 0.553119 Na\n0.050160 0.590272 0.177333 Na\n0.449840 0.590272 0.677333 Na\n0.998962 0.939555 0.087879 Na\n0.501038 0.939555 0.587879 Na\n0.965300 0.312587 0.398026 Sb\n0.534700 0.312587 0.898026 Sb\n0.465300 0.687413 0.101974 Sb\n0.034700 0.687413 0.601974 Sb\n0.738283 0.040514 0.012861 H\n0.125213 0.017737 0.357267 H\n0.789246 0.031817 0.239461 H\n0.761717 0.040514 0.512861 H\n0.835565 0.059546 0.161680 H\n0.374787 0.017737 0.857267 H\n0.327699 0.066898 0.103076 H\n0.710754 0.031817 0.739461 H\n0.664435 0.059546 0.661680 H\n0.294675 0.087395 0.183951 H\n0.113621 0.091086 0.467408 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H\n0.899575 0.365083 0.146924 H\n0.716071 0.314936 0.688188 H\n0.111659 0.344147 0.489766 H\n0.854689 0.354523 0.575792 H\n0.600425 0.365083 0.646924 H\n0.651487 0.414546 0.156817 H\n0.388341 0.344147 0.989766 H\n0.851858 0.422654 0.248908 H\n0.331511 0.468108 0.018666 H\n0.342833 0.429267 0.232334 H\n0.848513 0.414546 0.656817 H\n0.974823 0.450402 0.290503 H\n0.648142 0.422654 0.748908 H\n0.168489 0.468108 0.518666 H\n0.157167 0.429267 0.732334 H\n0.525177 0.450402 0.790503 H\n0.474823 0.549598 0.209497 H\n0.842833 0.570733 0.267666 H\n0.831511 0.531892 0.481334 H\n0.351858 0.577346 0.251092 H\n0.025177 0.549598 0.709497 H\n0.151487 0.585454 0.343183 H\n0.657167 0.570733 0.767666 H\n0.668489 0.531892 0.981334 H\n0.148142 0.577346 0.751092 H\n0.611659 0.655853 0.010234 H\n0.348513 0.585454 0.843183 H\n0.399575 0.634917 0.353076 H\n0.145311 0.645477 0.424208 H\n0.888341 0.655853 0.510234 H\n0.283929 0.685064 0.311812 H\n0.100425 0.634917 0.853076 H\n0.701544 0.673162 0.476139 H\n0.354689 0.645477 0.924208 H\n0.235059 0.692353 0.467584 H\n0.216071 0.685064 0.811812 H\n0.798456 0.673162 0.976139 H\n0.264941 0.692353 0.967584 H\n0.358101 0.746524 0.427497 H\n0.794496 0.749228 0.322690 H\n0.646753 0.772760 0.192768 H\n0.792408 0.783287 0.233628 H\n0.141899 0.746524 0.927497 H\n0.772649 0.775456 0.408350 H\n0.705504 0.749228 0.822690 H\n0.853247 0.772760 0.692768 H\n0.896865 0.829757 0.190854 H\n0.707592 0.783287 0.733628 H\n0.611224 0.822094 0.293930 H\n0.727351 0.775456 0.908350 H\n0.291653 0.834552 0.234121 H\n0.119370 0.847107 0.270968 H\n0.603135 0.829757 0.690854 H\n0.888776 0.822094 0.793930 H\n0.208347 0.834552 0.734121 H\n0.856598 0.894213 0.013257 H\n0.190402 0.865930 0.372286 H\n0.380630 0.847107 0.770968 H\n0.862397 0.877442 0.441874 H\n0.613621 0.908914 0.032592 H\n0.794675 0.912605 0.316049 H\n0.643402 0.894213 0.513257 H\n0.309598 0.865930 0.872286 H\n0.827699 0.933102 0.396924 H\n0.637603 0.877442 0.941874 H\n0.886379 0.908914 0.532592 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N\n0.200510 0.240354 0.795517 N\n0.783445 0.335257 0.059935 N\n0.716555 0.335257 0.559935 N\n0.261255 0.392732 0.003128 N\n0.801016 0.395511 0.169269 N\n0.238745 0.392732 0.503128 N\n0.698984 0.395511 0.669269 N\n0.836387 0.470947 0.274908 N\n0.663613 0.470947 0.774908 N\n0.336387 0.529053 0.225092 N\n0.163613 0.529053 0.725092 N\n0.301016 0.604489 0.330731 N\n0.761255 0.607268 0.496872 N\n0.198984 0.604489 0.830731 N\n0.738745 0.607268 0.996872 N\n0.283445 0.664743 0.440065 N\n0.216555 0.664743 0.940065 N\n0.799490 0.759646 0.204483 N\n0.700510 0.759646 0.704483 N\n0.772312 0.824065 0.301918 N\n0.276827 0.866161 0.262522 N\n0.727688 0.824065 0.801918 N\n0.760714 0.871485 0.418285 N\n0.223173 0.866161 0.762522 N\n0.739286 0.871485 0.918285 N\n0.762253 0.955390 0.029800 N\n0.255174 0.956505 0.364108 N\n0.737747 0.955390 0.529800 N\n0.244826 0.956505 0.864108 N\n",
"nsites": 188,
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{
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