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{
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{
"id": "mp-4106",
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"structure_string": "Yb3 Sn3 Pd3\n1.0\n3.895872 -6.747848 0.000000\n3.895872 6.747848 0.000000\n0.000000 0.000000 3.767486\nYb Sn Pd\n3 3 3\ndirect\n0.000000 0.598895 0.000000 Yb\n0.401105 0.401105 0.000000 Yb\n0.598895 0.000000 0.000000 Yb\n0.730647 0.730647 0.500000 Sn\n0.000000 0.269353 0.500000 Sn\n0.269353 0.000000 0.500000 Sn\n0.333333 0.666667 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n",
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{
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"structure_string": "Rb1 Mg14 Ni1\n1.0\n6.541361 0.128858 0.000000\n-3.159086 5.471698 0.000000\n0.000000 0.000000 10.539978\nRb Mg Ni\n1 14 1\ndirect\n0.097751 0.798875 0.125000 Rb\n0.161472 0.330736 0.625000 Mg\n0.177956 0.838978 0.625000 Mg\n0.596101 0.303736 0.125000 Mg\n0.669527 0.327790 0.625000 Mg\n0.596101 0.792365 0.125000 Mg\n0.669527 0.841736 0.625000 Mg\n0.349494 0.181393 0.382803 Mg\n0.349494 0.181393 0.867197 Mg\n0.349494 0.668102 0.382803 Mg\n0.349494 0.668102 0.867197 Mg\n0.874555 0.187278 0.331293 Mg\n0.874555 0.187278 0.918707 Mg\n0.832347 0.666174 0.401917 Mg\n0.832347 0.666174 0.848083 Mg\n0.219785 0.359892 0.125000 Ni\n",
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"spacegroup": 38
},
{
"id": "mp-34355",
"created_at": "2022-09-04T14:47:16.571206Z",
"structure_string": "Li31 Zr2 As13\n1.0\n4.323473 -0.002087 0.002037\n2.159929 3.745281 0.002037\n28.116384 16.233002 46.721272\nLi Zr As\n31 2 13\ndirect\n0.264293 0.264293 0.169785 Li\n0.744346 0.744346 0.059016 Li\n0.739855 0.739855 0.136930 Li\n0.488111 0.488111 0.195048 Li\n0.251064 0.251064 0.249754 Li\n0.253327 0.253327 0.326155 Li\n0.746879 0.746879 0.212259 Li\n0.493092 0.493092 0.270861 Li\n0.488337 0.488337 0.348872 Li\n0.749804 0.749804 0.288522 Li\n0.240615 0.240615 0.406049 Li\n0.248803 0.248803 0.481037 Li\n0.735084 0.735084 0.368705 Li\n0.758385 0.758385 0.440407 Li\n0.246493 0.246493 0.558441 Li\n0.752870 0.752870 0.518625 Li\n0.242032 0.242032 0.636428 Li\n0.265374 0.265374 0.708113 Li\n0.750503 0.750503 0.596034 Li\n0.759847 0.759847 0.670784 Li\n0.512542 0.512542 0.727859 Li\n0.251143 0.251143 0.788219 Li\n0.252237 0.252237 0.864870 Li\n0.747046 0.747046 0.750714 Li\n0.508481 0.508481 0.805735 Li\n0.749405 0.749405 0.827067 Li\n0.511429 0.511429 0.881986 Li\n0.259411 0.259411 0.940119 Li\n0.755419 0.755419 0.902597 Li\n0.522828 0.522828 0.956273 Li\n0.747797 0.747797 0.981271 Li\n0.237802 0.237802 0.022056 Zr\n0.240213 0.240213 0.098469 Zr\n0.004219 0.004219 0.998983 As\n0.990868 0.990868 0.079012 As\n0.994276 0.994276 0.155153 As\n0.009437 0.009437 0.228570 As\n0.009394 0.009394 0.305552 As\n0.013744 0.013744 0.381388 As\n0.996302 0.996302 0.462302 As\n0.999786 0.999786 0.538480 As\n0.003515 0.003515 0.614611 As\n0.986078 0.986078 0.695559 As\n0.990169 0.990169 0.771558 As\n0.994948 0.994948 0.924191 As\n0.992400 0.992400 0.847886 As\n",
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"formula_full": "Li31 Zr2 As13",
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"spacegroup": 160
},
{
"id": "mp-1198905",
"created_at": "2022-09-04T14:47:16.571079Z",
"structure_string": "Cs48 Sn32 Ge4 O16\n1.0\n-12.271924 0.000000 6.631328\n0.129378 0.000000 -13.765037\n0.000000 -24.949282 0.000000\nCs Sn Ge O\n48 32 4 16\ndirect\n0.909280 0.443871 0.605629 Cs\n0.090720 0.056129 0.105629 Cs\n0.090720 0.556129 0.394371 Cs\n0.909280 0.943871 0.894371 Cs\n0.912572 0.228999 0.842684 Cs\n0.087428 0.271001 0.342684 Cs\n0.087428 0.771001 0.157316 Cs\n0.912572 0.728999 0.657316 Cs\n0.875812 0.378306 0.115963 Cs\n0.124188 0.121694 0.615963 Cs\n0.124188 0.621694 0.884037 Cs\n0.875812 0.878306 0.384037 Cs\n0.858636 0.137320 0.691688 Cs\n0.141364 0.362680 0.191688 Cs\n0.141364 0.862680 0.308312 Cs\n0.858636 0.637320 0.808312 Cs\n0.831051 0.408153 0.931300 Cs\n0.168949 0.091847 0.431300 Cs\n0.168949 0.591847 0.068700 Cs\n0.831051 0.908153 0.568700 Cs\n0.828985 0.209104 0.274349 Cs\n0.171015 0.290896 0.774349 Cs\n0.171015 0.790896 0.725651 Cs\n0.828985 0.709104 0.225651 Cs\n0.802241 0.985740 0.161893 Cs\n0.197759 0.514260 0.661893 Cs\n0.197759 0.014260 0.838107 Cs\n0.802241 0.485740 0.338107 Cs\n0.730118 0.336320 0.745486 Cs\n0.269882 0.163680 0.245486 Cs\n0.269882 0.663680 0.254514 Cs\n0.730118 0.836320 0.754514 Cs\n0.496707 0.215600 0.525089 Cs\n0.503293 0.284400 0.025089 Cs\n0.503293 0.784400 0.474911 Cs\n0.496707 0.715600 0.974911 Cs\n0.478365 0.400293 0.876068 Cs\n0.521635 0.099707 0.376068 Cs\n0.521635 0.599707 0.123932 Cs\n0.478365 0.900293 0.623932 Cs\n0.379771 0.156187 0.701510 Cs\n0.620229 0.343813 0.201510 Cs\n0.620229 0.843813 0.298490 Cs\n0.379771 0.656187 0.798490 Cs\n0.279639 0.454441 0.505792 Cs\n0.720361 0.045559 0.005792 Cs\n0.720361 0.545559 0.494208 Cs\n0.279639 0.954441 0.994208 Cs\n0.959726 0.217944 0.503790 Sn\n0.040274 0.282056 0.003790 Sn\n0.040274 0.782056 0.496210 Sn\n0.959726 0.717944 0.996210 Sn\n0.812029 0.795477 0.045762 Sn\n0.187971 0.704523 0.545762 Sn\n0.187971 0.204523 0.954238 Sn\n0.812029 0.295477 0.454238 Sn\n0.727953 0.129876 0.542680 Sn\n0.272047 0.370124 0.042680 Sn\n0.272047 0.870124 0.457320 Sn\n0.727953 0.629876 0.957320 Sn\n0.230151 0.434879 0.935035 Sn\n0.769849 0.065121 0.435035 Sn\n0.769849 0.565121 0.064965 Sn\n0.230151 0.934879 0.564965 Sn\n0.547958 0.140233 0.874211 Sn\n0.452042 0.359767 0.374211 Sn\n0.452042 0.859767 0.125789 Sn\n0.547958 0.640233 0.625789 Sn\n0.521887 0.009399 0.771646 Sn\n0.478113 0.490600 0.271646 Sn\n0.478113 0.990600 0.228354 Sn\n0.521887 0.509400 0.728354 Sn\n0.626062 0.969984 0.865056 Sn\n0.373938 0.530016 0.365056 Sn\n0.373938 0.030016 0.134944 Sn\n0.626062 0.469984 0.634944 Sn\n0.391825 0.899879 0.869670 Sn\n0.608175 0.600121 0.369670 Sn\n0.608175 0.100121 0.130330 Sn\n0.391825 0.399879 0.630330 Sn\n0.991318 0.008739 0.259207 Ge\n0.008682 0.491261 0.759207 Ge\n0.008682 0.991261 0.740793 Ge\n0.991318 0.508739 0.240793 Ge\n0.976923 0.362502 0.726703 O\n0.023077 0.137498 0.226703 O\n0.023077 0.637498 0.273297 O\n0.976923 0.862502 0.773297 O\n0.964394 0.069769 0.782257 O\n0.035606 0.430231 0.282257 O\n0.035606 0.930231 0.217743 O\n0.964394 0.569769 0.717743 O\n0.934960 0.462467 0.822237 O\n0.065040 0.037533 0.322237 O\n0.065040 0.537533 0.177763 O\n0.934960 0.962467 0.677763 O\n0.845042 0.426376 0.230671 O\n0.154958 0.073624 0.730671 O\n0.154958 0.573624 0.769329 O\n0.845042 0.926376 0.269329 O\n",
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"Ge",
"O"
],
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"volume": 4193.114551124043,
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"formula_full": "Cs48 Sn32 Ge4 O16",
"formula_reduced": "Cs12Sn8GeO4",
"formula_anonymous": "AB4C8D12",
"energy": -355.55503791,
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"spacegroup": 14
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{
"id": "mp-22251",
"created_at": "2022-09-04T14:47:16.582149Z",
"structure_string": "Tb4 Ga4 Pt4\n1.0\n4.459719 0.000000 0.000000\n0.000000 6.959987 0.000000\n0.000000 0.000000 7.692651\nTb Ga Pt\n4 4 4\ndirect\n0.750000 0.516366 0.803036 Tb\n0.250000 0.983634 0.303036 Tb\n0.250000 0.483634 0.196964 Tb\n0.750000 0.016366 0.696964 Tb\n0.750000 0.671424 0.424590 Ga\n0.250000 0.328576 0.575410 Ga\n0.750000 0.171424 0.075410 Ga\n0.250000 0.828576 0.924590 Ga\n0.250000 0.721532 0.598335 Pt\n0.250000 0.221532 0.901665 Pt\n0.750000 0.778468 0.098335 Pt\n0.750000 0.278468 0.401665 Pt\n",
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"volume": 238.7767043106765,
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"formula_full": "Tb4 Ga4 Pt4",
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{
"id": "mp-1209496",
"created_at": "2022-09-04T14:47:16.425869Z",
"structure_string": "Rb4 Ce4 F16\n1.0\n3.795771 0.000000 0.000000\n0.000000 6.541381 0.000000\n0.000000 0.000000 16.391244\nRb Ce F\n4 4 16\ndirect\n0.250000 0.725255 0.699811 Rb\n0.750000 0.274745 0.300189 Rb\n0.750000 0.774745 0.199811 Rb\n0.250000 0.225255 0.800189 Rb\n0.250000 0.250836 0.058525 Ce\n0.750000 0.749164 0.941475 Ce\n0.750000 0.249164 0.558525 Ce\n0.250000 0.750836 0.441475 Ce\n0.250000 0.609538 0.868418 F\n0.750000 0.390462 0.131582 F\n0.750000 0.890462 0.368418 F\n0.250000 0.109538 0.631582 F\n0.250000 0.633199 0.034465 F\n0.750000 0.366801 0.965535 F\n0.750000 0.866801 0.534465 F\n0.250000 0.133199 0.465535 F\n0.250000 0.500070 0.555935 F\n0.750000 0.499930 0.444065 F\n0.750000 0.999930 0.055935 F\n0.250000 0.000070 0.944065 F\n0.250000 0.596513 0.313209 F\n0.750000 0.403487 0.686791 F\n0.750000 0.903487 0.813209 F\n0.250000 0.096513 0.186791 F\n",
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{
"id": "mp-1199725",
"created_at": "2022-09-04T14:47:16.428436Z",
"structure_string": "Ce8 H8 Se16 O48\n1.0\n7.153602 0.000000 0.000000\n0.000000 8.483065 0.000000\n0.000000 0.000000 19.600254\nCe H Se O\n8 8 16 48\ndirect\n0.585542 0.154092 0.435298 Ce\n0.414458 0.845908 0.935298 Ce\n0.585542 0.345908 0.935298 Ce\n0.414458 0.654092 0.435298 Ce\n0.087622 0.054742 0.347588 Ce\n0.912378 0.945258 0.847588 Ce\n0.087622 0.445258 0.847588 Ce\n0.912378 0.554742 0.347588 Ce\n0.280529 0.419949 0.644570 H\n0.719471 0.580051 0.144570 H\n0.280529 0.080051 0.144570 H\n0.719471 0.919949 0.644570 H\n0.786468 0.820283 0.142205 H\n0.213532 0.179717 0.642205 H\n0.786468 0.679717 0.642205 H\n0.213532 0.320283 0.142205 H\n0.571452 0.906163 0.296653 Se\n0.428548 0.093837 0.796653 Se\n0.571452 0.593837 0.796653 Se\n0.428548 0.406163 0.296653 Se\n0.562447 0.374997 0.582235 Se\n0.437553 0.625003 0.082235 Se\n0.562447 0.125003 0.082235 Se\n0.437553 0.874997 0.582235 Se\n0.067930 0.306649 0.485445 Se\n0.932070 0.693351 0.985445 Se\n0.067930 0.193351 0.985445 Se\n0.932070 0.806649 0.485445 Se\n0.075713 0.827164 0.197887 Se\n0.924287 0.172836 0.697887 Se\n0.075713 0.672836 0.697887 Se\n0.924287 0.327164 0.197887 Se\n0.363696 0.217772 0.316267 O\n0.636304 0.782228 0.816267 O\n0.363696 0.282228 0.816267 O\n0.636304 0.717772 0.316267 O\n0.594917 0.423622 0.362275 O\n0.405083 0.576378 0.862275 O\n0.594917 0.076378 0.862275 O\n0.405083 0.923622 0.362275 O\n0.738180 0.030305 0.331596 O\n0.261820 0.969695 0.831596 O\n0.738180 0.469695 0.831596 O\n0.261820 0.530305 0.331596 O\n0.635141 0.187573 0.572236 O\n0.364859 0.812427 0.072236 O\n0.635141 0.312427 0.072236 O\n0.364859 0.687573 0.572236 O\n0.529141 0.417701 0.497910 O\n0.470859 0.582299 0.997910 O\n0.529141 0.082299 0.997910 O\n0.470859 0.917701 0.497910 O\n0.322476 0.336683 0.610252 O\n0.677524 0.663317 0.110252 O\n0.322476 0.163317 0.110252 O\n0.677524 0.836683 0.610252 O\n0.235985 0.182533 0.451466 O\n0.764015 0.817467 0.951466 O\n0.235985 0.317467 0.951466 O\n0.764015 0.682533 0.451466 O\n0.904461 0.288667 0.418533 O\n0.095539 0.711333 0.918533 O\n0.904461 0.211333 0.918533 O\n0.095539 0.788667 0.418533 O\n0.135641 0.494427 0.466082 O\n0.864359 0.505573 0.966082 O\n0.135641 0.005573 0.966082 O\n0.864359 0.994427 0.466082 O\n0.182816 0.002674 0.211008 O\n0.817184 0.997326 0.711008 O\n0.182816 0.497326 0.711008 O\n0.817184 0.502674 0.211008 O\n0.016982 0.791388 0.280862 O\n0.983018 0.208612 0.780862 O\n0.016982 0.708612 0.780862 O\n0.983018 0.291388 0.280862 O\n0.862365 0.908849 0.162793 O\n0.137635 0.091151 0.662793 O\n0.862365 0.591151 0.662793 O\n0.137635 0.408849 0.162793 O\n",
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"formula_full": "Ce8 H8 Se16 O48",
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