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{
"id": "mp-1219311",
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"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
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{
"id": "mp-769953",
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"structure_string": "Tb8 Ti8 O28\n1.0\n7.013420 0.000000 0.000000\n0.000000 7.013420 0.000000\n0.000000 0.000000 12.731974\nTb Ti O\n8 8 28\ndirect\n0.630172 0.140002 0.135675 Tb\n0.640002 0.869828 0.885675 Tb\n0.859998 0.369828 0.364325 Tb\n0.869828 0.640002 0.114325 Tb\n0.130172 0.359998 0.614325 Tb\n0.140002 0.630172 0.864325 Tb\n0.359998 0.130172 0.385675 Tb\n0.369828 0.859998 0.635675 Tb\n0.600258 0.351838 0.612945 Ti\n0.648162 0.399742 0.887055 Ti\n0.851838 0.899742 0.362945 Ti\n0.899742 0.851838 0.637055 Ti\n0.100258 0.148162 0.137055 Ti\n0.148162 0.100258 0.862945 Ti\n0.351838 0.600258 0.387055 Ti\n0.399742 0.648162 0.112945 Ti\n0.542482 0.425255 0.387299 O\n0.573620 0.833948 0.071151 O\n0.574745 0.457518 0.112701 O\n0.637142 0.169957 0.956942 O\n0.666052 0.073620 0.321151 O\n0.669957 0.862858 0.706942 O\n0.678188 0.321812 0.750000 O\n0.821812 0.821812 0.500000 O\n0.830043 0.362858 0.543058 O\n0.833948 0.573620 0.928849 O\n0.862858 0.669957 0.293058 O\n0.925255 0.957518 0.137299 O\n0.926380 0.333948 0.178849 O\n0.957518 0.925255 0.862701 O\n0.042482 0.074745 0.362701 O\n0.073620 0.666052 0.678849 O\n0.074745 0.042482 0.637299 O\n0.137142 0.330043 0.793058 O\n0.166052 0.426380 0.428849 O\n0.169957 0.637142 0.043058 O\n0.178188 0.178188 0.000000 O\n0.321812 0.678188 0.250000 O\n0.330043 0.137142 0.206942 O\n0.333948 0.926380 0.821151 O\n0.362858 0.830043 0.456942 O\n0.425255 0.542482 0.612701 O\n0.426380 0.166052 0.571151 O\n0.457518 0.574745 0.887299 O\n",
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"formula_full": "Tb8 Ti8 O28",
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"spacegroup": 92
},
{
"id": "mp-3017",
"created_at": "2022-09-04T14:39:10.378498Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.663161 -8.076831 0.000000\n4.663161 8.076831 0.000000\n0.000000 0.000000 7.207812\nNa Co Se\n12 2 8\ndirect\n0.148348 0.851652 0.532602 Na\n0.296696 0.148348 0.032602 Na\n0.851652 0.703304 0.032602 Na\n0.148348 0.296696 0.532602 Na\n0.703304 0.851652 0.532602 Na\n0.851652 0.148348 0.032602 Na\n0.529028 0.470972 0.358862 Na\n0.058056 0.529028 0.858862 Na\n0.470972 0.941944 0.858862 Na\n0.529028 0.058056 0.358862 Na\n0.941944 0.470972 0.358862 Na\n0.470972 0.529028 0.858862 Na\n0.333333 0.666667 0.243733 Co\n0.666667 0.333333 0.743733 Co\n0.333333 0.666667 0.582808 Se\n0.666667 0.333333 0.082808 Se\n0.189369 0.810631 0.135922 Se\n0.378737 0.189369 0.635922 Se\n0.810631 0.621263 0.635922 Se\n0.189369 0.378737 0.135922 Se\n0.621263 0.810631 0.135922 Se\n0.810631 0.189369 0.635922 Se\n",
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"formula_full": "Na12 Co2 Se8",
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"energy": -81.06747501999999,
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},
{
"id": "mp-1181683",
"created_at": "2022-09-04T14:39:10.380262Z",
"structure_string": "Ce4 Si4 Pd8\n1.0\n5.621621 0.000000 0.000000\n0.000000 6.876253 0.000000\n0.000000 0.000000 7.698924\nCe Si Pd\n4 4 8\ndirect\n0.853471 0.250000 0.533364 Ce\n0.646529 0.250000 0.033364 Ce\n0.146529 0.750000 0.466636 Ce\n0.353471 0.750000 0.966636 Ce\n0.153845 0.250000 0.877934 Si\n0.346155 0.250000 0.377934 Si\n0.846155 0.750000 0.122066 Si\n0.653845 0.750000 0.622066 Si\n0.406254 0.050007 0.675491 Pd\n0.093746 0.449993 0.175491 Pd\n0.593746 0.550007 0.324509 Pd\n0.906254 0.949993 0.824509 Pd\n0.593746 0.949993 0.324509 Pd\n0.906254 0.550007 0.824509 Pd\n0.406254 0.449993 0.675491 Pd\n0.093746 0.050007 0.175491 Pd\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ce-Pd-Si",
"density": 8.504287311815597,
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"volume": 297.60720612849576,
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"formula_full": "Ce4 Si4 Pd8",
"formula_reduced": "CeSiPd2",
"formula_anonymous": "ABC2",
"energy": -100.62272922,
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},
{
"id": "mp-1208133",
"created_at": "2022-09-04T14:39:10.382482Z",
"structure_string": "Yb6 N8 O33\n1.0\n9.338219 0.000000 0.000000\n-1.165396 9.547063 0.000000\n-3.502569 -4.651957 8.138070\nYb N O\n6 8 33\ndirect\n0.872305 0.786296 0.648217 Yb\n0.127695 0.213704 0.351783 Yb\n0.785492 0.385416 0.153784 Yb\n0.214508 0.614584 0.846216 Yb\n0.786697 0.343829 0.535814 Yb\n0.213303 0.656171 0.464186 Yb\n0.740177 0.509784 0.871388 N\n0.259823 0.490216 0.128612 N\n0.887754 0.089008 0.669703 N\n0.112246 0.910992 0.330297 N\n0.539083 0.820040 0.669873 N\n0.460917 0.179960 0.330127 N\n0.451654 0.220246 0.915912 N\n0.548346 0.779754 0.084088 N\n0.731670 0.559678 0.373534 O\n0.268330 0.440322 0.626466 O\n0.897374 0.229053 0.690366 O\n0.102626 0.770947 0.309634 O\n0.311217 0.149825 0.810568 O\n0.688783 0.850175 0.189432 O\n0.677444 0.388812 0.726867 O\n0.322556 0.611188 0.273133 O\n0.949141 0.609512 0.737086 O\n0.050859 0.390488 0.262914 O\n0.110976 0.706289 0.656024 O\n0.889024 0.293711 0.343976 O\n0.782056 0.966331 0.539111 O\n0.217944 0.033669 0.460889 O\n0.530876 0.160727 0.999422 O\n0.469124 0.839273 0.000578 O\n0.848258 0.651875 0.371657 O\n0.151742 0.348125 0.628343 O\n0.721956 0.641592 0.891826 O\n0.278044 0.358408 0.108174 O\n0.013896 0.929594 0.218295 O\n0.986104 0.070406 0.781705 O\n0.000000 0.500000 0.500000 O\n0.822184 0.492661 0.990845 O\n0.177816 0.507339 0.009155 O\n0.485064 0.666646 0.599183 O\n0.514936 0.333354 0.400817 O\n0.689287 0.891847 0.746138 O\n0.310713 0.108153 0.253862 O\n0.527752 0.358954 0.949155 O\n0.472248 0.641046 0.050845 O\n0.439489 0.897576 0.660020 O\n0.560511 0.102424 0.339980 O\n",
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{
"id": "mp-1185010",
"created_at": "2022-09-04T14:39:10.382796Z",
"structure_string": "Li2 Ca1 Tl1\n1.0\n0.000000 3.551989 3.551989\n3.551989 0.000000 3.551989\n3.551989 3.551989 0.000000\nLi Ca Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tl\n",
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{
"id": "mp-755399",
"created_at": "2022-09-04T14:39:10.391580Z",
"structure_string": "Li2 Cu1 Sn1 O4\n1.0\n3.017079 0.000000 0.000000\n0.000000 5.417841 0.000000\n0.000000 2.266400 5.056754\nLi Cu Sn O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.235847 0.221005 O\n0.500000 0.297470 0.745751 O\n0.000000 0.764153 0.778995 O\n0.500000 0.702530 0.254249 O\n",
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{
"id": "mp-1215359",
"created_at": "2022-09-04T14:39:10.393111Z",
"structure_string": "Zr5 Se8\n1.0\n-1.917590 -3.321363 0.000000\n1.917590 -3.321363 0.000000\n1.917590 1.107121 25.777028\nZr Se\n5 8\ndirect\n0.750019 0.124991 0.625028 Zr\n0.249038 0.375481 0.873557 Zr\n0.750962 0.624519 0.126443 Zr\n0.249981 0.875009 0.374972 Zr\n0.000000 0.000000 0.000000 Zr\n0.375818 0.812091 0.563727 Se\n0.875377 0.062312 0.813065 Se\n0.374973 0.312514 0.062459 Se\n0.875683 0.562159 0.313524 Se\n0.124317 0.437841 0.686476 Se\n0.625027 0.687486 0.937541 Se\n0.124623 0.937688 0.186935 Se\n0.624182 0.187909 0.436273 Se\n",
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{
"id": "mp-757208",
"created_at": "2022-09-04T14:39:10.396076Z",
"structure_string": "Li6 V4 Cr2 O12\n1.0\n0.000238 -1.551320 2.536617\n6.058330 -2.851218 -0.001286\n6.993950 8.269783 5.058797\nLi V Cr O\n6 4 2 12\ndirect\n0.333274 0.333444 0.083326 Li\n0.333263 0.333468 0.583310 Li\n0.997201 0.005652 0.249559 Li\n0.997236 0.005567 0.749574 Li\n0.669368 0.661118 0.417073 Li\n0.669369 0.661114 0.917028 Li\n0.999547 0.000926 0.000057 V\n0.667128 0.665735 0.666613 V\n0.999518 0.000982 0.500059 V\n0.667129 0.665749 0.166597 V\n0.333323 0.333364 0.333363 Cr\n0.333305 0.333387 0.833330 Cr\n0.494665 0.010750 0.881124 O\n0.494621 0.010929 0.381122 O\n0.172059 0.655735 0.285533 O\n0.172102 0.655610 0.785566 O\n0.163953 0.672247 0.047991 O\n0.163967 0.672216 0.547981 O\n0.502794 0.994354 0.618675 O\n0.502794 0.994429 0.118702 O\n0.830571 0.339017 0.216579 O\n0.830578 0.338948 0.716581 O\n0.836091 0.327708 0.450121 O\n0.836142 0.327555 0.950141 O\n",
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{
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"formula_full": "Pb12 I8 O8",
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{
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"created_at": "2022-09-04T14:39:10.399279Z",
"structure_string": "Pr10 Sn6 Au2\n1.0\n4.819093 -8.346913 0.000000\n4.819093 8.346913 0.000000\n0.000000 0.000000 6.851352\nPr Sn Au\n10 6 2\ndirect\n0.269869 0.000000 0.750000 Pr\n0.730131 0.000000 0.250000 Pr\n0.000000 0.269869 0.750000 Pr\n0.000000 0.730131 0.250000 Pr\n0.730131 0.730131 0.750000 Pr\n0.269869 0.269869 0.250000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.618625 0.000000 0.750000 Sn\n0.381375 0.000000 0.250000 Sn\n0.000000 0.618625 0.750000 Sn\n0.000000 0.381375 0.250000 Sn\n0.381375 0.381375 0.750000 Sn\n0.618625 0.618625 0.250000 Sn\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Pr10 Sn6 Au2",
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"spacegroup": 193
},
{
"id": "mp-571457",
"created_at": "2022-09-04T14:39:10.402068Z",
"structure_string": "Ti8 Ni2 Bi4\n1.0\n-5.327370 5.327370 2.401226\n5.327370 -5.327370 2.401226\n5.327370 5.327370 -2.401226\nTi Ni Bi\n8 2 4\ndirect\n0.803338 0.918626 0.721964 Ti\n0.918626 0.196662 0.115288 Ti\n0.581374 0.696662 0.278036 Ti\n0.696662 0.418626 0.115288 Ti\n0.081374 0.803338 0.884712 Ti\n0.196662 0.081374 0.278036 Ti\n0.303338 0.581374 0.884712 Ti\n0.418626 0.303338 0.721964 Ti\n0.250000 0.250000 0.000000 Ni\n0.750000 0.750000 0.000000 Ni\n0.860490 0.639510 0.500000 Bi\n0.139510 0.360490 0.500000 Bi\n0.360490 0.860490 0.220980 Bi\n0.639510 0.139510 0.779020 Bi\n",
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"density": 8.139847072554067,
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"volume": 272.5955425141973,
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"formula_full": "Ti8 Ni2 Bi4",
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]
}