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{
"id": "mp-1245685",
"created_at": "2022-09-04T14:42:13.585425Z",
"structure_string": "Ru2 C4 N4\n1.0\n-1.584266 1.165402 -2.135728\n-5.630699 -1.756231 3.218486\n0.000000 5.898231 3.218486\nRu C N\n2 4 4\ndirect\n0.250000 0.500000 0.000000 Ru\n0.750000 0.000000 0.500000 Ru\n0.250000 0.709636 0.209636 C\n0.250000 0.290364 0.790364 C\n0.750000 0.790364 0.709636 C\n0.750000 0.209636 0.290364 C\n0.250000 0.835433 0.335433 N\n0.250000 0.164567 0.664567 N\n0.750000 0.664567 0.835433 N\n0.750000 0.335433 0.164567 N\n",
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{
"id": "mp-554079",
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"structure_string": "Fe4 S12 N8 Cl20\n1.0\n10.896770 0.000000 0.000000\n0.000000 9.576969 0.000000\n0.000000 9.233580 11.713735\nFe S N Cl\n4 12 8 20\ndirect\n0.365748 0.217863 0.308628 Fe\n0.865748 0.782137 0.191372 Fe\n0.634252 0.782137 0.691372 Fe\n0.134252 0.217863 0.808628 Fe\n0.235311 0.668267 0.387571 S\n0.735311 0.331733 0.112429 S\n0.251965 0.844500 0.195282 S\n0.248035 0.844500 0.695282 S\n0.748035 0.155500 0.804718 S\n0.764689 0.331733 0.612429 S\n0.031043 0.676335 0.808574 S\n0.264689 0.668267 0.887571 S\n0.468957 0.676335 0.308574 S\n0.751965 0.155500 0.304718 S\n0.531043 0.323665 0.691426 S\n0.968957 0.323665 0.191426 S\n0.622736 0.369806 0.590365 N\n0.391620 0.796732 0.196345 N\n0.877264 0.369806 0.090365 N\n0.377264 0.630194 0.409635 N\n0.108380 0.796732 0.696345 N\n0.608380 0.203268 0.803655 N\n0.891620 0.203268 0.303655 N\n0.122736 0.630194 0.909635 N\n0.352183 0.443777 0.919769 Cl\n0.527756 0.747042 0.581178 Cl\n0.027756 0.252958 0.918822 Cl\n0.709999 0.964975 0.098476 Cl\n0.011928 0.110374 0.743730 Cl\n0.794290 0.521329 0.337106 Cl\n0.488072 0.110374 0.243730 Cl\n0.205710 0.478671 0.662894 Cl\n0.472244 0.252958 0.418822 Cl\n0.290001 0.035025 0.901524 Cl\n0.705710 0.521329 0.837106 Cl\n0.294290 0.478671 0.162894 Cl\n0.147817 0.443777 0.419769 Cl\n0.988072 0.889626 0.256270 Cl\n0.209999 0.035025 0.401524 Cl\n0.790001 0.964975 0.598476 Cl\n0.647817 0.556223 0.080231 Cl\n0.852183 0.556223 0.580231 Cl\n0.511928 0.889626 0.756270 Cl\n0.972244 0.747042 0.081178 Cl\n",
"nsites": 44,
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"formula_full": "Fe4 S12 N8 Cl20",
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"spacegroup": 14
},
{
"id": "mp-622511",
"created_at": "2022-09-04T14:42:13.506420Z",
"structure_string": "In18 Te27\n1.0\n0.000000 9.487204 9.487204\n9.487204 0.000000 9.487204\n9.487204 9.487204 0.000000\nIn Te\n18 27\ndirect\n0.095039 0.746462 0.746462 In\n0.418604 0.418604 0.081396 In\n0.412037 0.746462 0.746462 In\n0.746462 0.746462 0.095039 In\n0.412037 0.095039 0.746462 In\n0.095039 0.746462 0.412037 In\n0.746462 0.412037 0.095039 In\n0.081396 0.081396 0.418604 In\n0.095039 0.412037 0.746462 In\n0.418604 0.081396 0.418604 In\n0.418604 0.081396 0.081396 In\n0.746462 0.095039 0.746462 In\n0.746462 0.746462 0.412037 In\n0.412037 0.746462 0.095039 In\n0.746462 0.095039 0.412037 In\n0.081396 0.418604 0.081396 In\n0.081396 0.418604 0.418604 In\n0.746462 0.412037 0.746462 In\n0.652255 0.347745 0.347745 Te\n0.652255 0.347745 0.652255 Te\n0.652255 0.652255 0.347745 Te\n0.302519 0.680547 0.008467 Te\n0.674165 0.674165 0.674165 Te\n0.343108 0.970676 0.343108 Te\n0.008467 0.680547 0.302519 Te\n0.680547 0.302519 0.008467 Te\n0.302519 0.008467 0.680547 Te\n0.008467 0.680547 0.008467 Te\n0.977506 0.674165 0.674165 Te\n0.008467 0.302519 0.008467 Te\n0.674165 0.674165 0.977506 Te\n0.343108 0.343108 0.970676 Te\n0.000000 0.000000 0.000000 Te\n0.680547 0.008467 0.302519 Te\n0.347745 0.652255 0.652255 Te\n0.347745 0.652255 0.347745 Te\n0.970676 0.343108 0.343108 Te\n0.674165 0.977506 0.674165 Te\n0.302519 0.008467 0.008467 Te\n0.008467 0.302519 0.680547 Te\n0.680547 0.008467 0.008467 Te\n0.347745 0.347745 0.652255 Te\n0.343108 0.343108 0.343108 Te\n0.008467 0.008467 0.680547 Te\n0.008467 0.008467 0.302519 Te\n",
"nsites": 45,
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"elements": [
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"chemical_system": "In-Te",
"density": 5.359294282172218,
"density_atomic": 0.026349222247432885,
"volume": 1707.830294853739,
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"formula_full": "In18 Te27",
"formula_reduced": "In2Te3",
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"energy": -157.59488484,
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"updated_at": "2021-11-28T01:35:39.105000Z",
"spacegroup": 216
},
{
"id": "mp-669330",
"created_at": "2022-09-04T14:42:13.539843Z",
"structure_string": "K4 Ce8 Cu4 Se24\n1.0\n0.000000 5.785375 22.226168\n4.132306 0.000000 22.226168\n4.132306 5.785375 0.000000\nK Ce Cu Se\n4 8 4 24\ndirect\n0.997579 0.502421 0.502421 K\n0.747579 0.252421 0.252421 K\n0.252421 0.747579 0.747579 K\n0.502421 0.997579 0.997579 K\n0.662139 0.662139 0.337861 Ce\n0.837559 0.837559 0.162441 Ce\n0.087559 0.087559 0.412441 Ce\n0.412441 0.412441 0.087559 Ce\n0.912139 0.912139 0.587862 Ce\n0.162441 0.162441 0.837559 Ce\n0.337861 0.337861 0.662139 Ce\n0.587861 0.587861 0.912139 Ce\n0.163399 0.163399 0.336601 Cu\n0.086601 0.086601 0.913399 Cu\n0.913399 0.913399 0.086601 Cu\n0.336601 0.336601 0.163399 Cu\n0.364617 0.863939 0.638852 Se\n0.443918 0.664964 0.334173 Se\n0.153013 0.444905 0.052974 Se\n0.349108 0.052974 0.444905 Se\n0.096987 0.805095 0.197026 Se\n0.638852 0.132591 0.364617 Se\n0.693054 0.915827 0.585036 Se\n0.900892 0.197026 0.805095 Se\n0.117409 0.611148 0.386061 Se\n0.556946 0.334173 0.664964 Se\n0.806082 0.585036 0.915827 Se\n0.444905 0.153013 0.349108 Se\n0.915827 0.693054 0.806082 Se\n0.386061 0.885383 0.117409 Se\n0.863939 0.364617 0.132591 Se\n0.197026 0.900892 0.096987 Se\n0.585036 0.806082 0.693054 Se\n0.664964 0.443918 0.556946 Se\n0.132591 0.638852 0.863939 Se\n0.611148 0.117409 0.885383 Se\n0.885383 0.386061 0.611148 Se\n0.805095 0.096987 0.900892 Se\n0.052974 0.349108 0.153013 Se\n0.334173 0.556946 0.443918 Se\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ce-Cu-K-Se",
"density": 5.354106254808505,
"density_atomic": 0.037639289301183945,
"volume": 1062.719321821568,
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"formula_full": "K4 Ce8 Cu4 Se24",
"formula_reduced": "KCe2CuSe6",
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"energy": -212.43496094,
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"updated_at": "2021-11-28T01:35:40.294000Z",
"spacegroup": 70
},
{
"id": "mp-754405",
"created_at": "2022-09-04T14:42:13.567346Z",
"structure_string": "Ce4 Ti2 O10\n1.0\n2.670781 6.150494 0.000000\n-2.670781 6.150494 0.000000\n0.000000 3.255583 6.967859\nCe Ti O\n4 2 10\ndirect\n0.664756 0.616784 0.731948 Ce\n0.616784 0.664756 0.231948 Ce\n0.383216 0.335244 0.768052 Ce\n0.335244 0.383216 0.268052 Ce\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.987848 0.678945 0.638802 O\n0.678945 0.987848 0.138802 O\n0.389383 0.751690 0.540860 O\n0.847071 0.152929 0.750000 O\n0.248310 0.610617 0.959140 O\n0.751690 0.389383 0.040860 O\n0.152929 0.847071 0.250000 O\n0.610617 0.248310 0.459140 O\n0.321055 0.012152 0.861198 O\n0.012152 0.321055 0.361198 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ce-O-Ti",
"density": 5.9205738755181665,
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"volume": 228.91677907283443,
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"formula_full": "Ce4 Ti2 O10",
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"energy": -147.30194657,
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{
"id": "mp-1227526",
"created_at": "2022-09-04T14:42:13.662952Z",
"structure_string": "Ca4 Ga4 Si2 O14\n1.0\n0.005605 0.000000 5.168503\n7.918509 0.000000 0.008301\n0.000000 7.893570 0.000000\nCa Ga Si O\n4 4 2 14\ndirect\n0.516821 0.827251 0.342943 Ca\n0.483179 0.672749 0.842943 Ca\n0.514355 0.147603 0.664167 Ca\n0.485645 0.352397 0.164167 Ca\n0.000173 0.498859 0.501526 Ga\n0.999827 0.001141 0.001526 Ga\n0.965101 0.642971 0.142999 Ga\n0.034899 0.857029 0.642999 Ga\n0.946047 0.355967 0.857079 Si\n0.053953 0.144033 0.357079 Si\n0.192569 0.007720 0.488846 O\n0.807431 0.492280 0.988846 O\n0.198117 0.325715 0.405851 O\n0.801883 0.174285 0.905851 O\n0.217527 0.660979 0.586935 O\n0.782473 0.839021 0.086935 O\n0.780991 0.580739 0.337498 O\n0.219009 0.919261 0.837498 O\n0.804630 0.400271 0.673083 O\n0.195370 0.099729 0.173083 O\n0.312611 0.634758 0.139512 O\n0.687389 0.865242 0.639512 O\n0.257767 0.354441 0.859560 O\n0.742233 0.145559 0.359560 O\n",
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{
"id": "mp-510359",
"created_at": "2022-09-04T14:42:13.695782Z",
"structure_string": "Ce4 Sn8 Rh4\n1.0\n2.303697 -8.614992 0.000000\n2.303697 8.614992 0.000000\n0.000000 0.000000 9.651640\nCe Sn Rh\n4 8 4\ndirect\n0.704404 0.295596 0.750000 Ce\n0.295596 0.704404 0.250000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.698478 0.301522 0.410289 Sn\n0.301522 0.698478 0.589711 Sn\n0.301522 0.698478 0.910289 Sn\n0.698478 0.301522 0.089711 Sn\n0.909785 0.090215 0.750000 Sn\n0.090215 0.909785 0.250000 Sn\n0.073914 0.926086 0.750000 Sn\n0.926086 0.073914 0.250000 Sn\n0.853690 0.146310 0.493865 Rh\n0.146310 0.853690 0.506135 Rh\n0.146310 0.853690 0.993865 Rh\n0.853690 0.146310 0.006135 Rh\n",
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"formula_full": "Ce4 Sn8 Rh4",
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{
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"structure_string": "Li8 Ni6 Bi2 O16\n1.0\n-5.239775 1.609237 -2.581236\n1.742568 -2.657338 -5.196612\n-3.475074 -7.360941 2.599175\nLi Ni Bi O\n8 6 2 16\ndirect\n0.999956 0.001866 0.499998 Li\n0.499883 0.498095 0.999989 Li\n0.252623 0.247663 0.249790 Li\n0.749917 0.750363 0.749276 Li\n0.250132 0.750457 0.250713 Li\n0.747854 0.248271 0.750216 Li\n0.999953 0.502628 0.500103 Li\n0.499961 0.998832 0.000009 Li\n0.500108 0.998528 0.500055 Ni\n0.249657 0.749888 0.750079 Ni\n0.750268 0.749955 0.249924 Ni\n0.999946 0.501730 0.999894 Ni\n0.750966 0.250376 0.250355 Ni\n0.249581 0.249568 0.749640 Ni\n0.999949 0.003209 0.000001 Bi\n0.499941 0.497459 0.499978 Bi\n0.029593 0.518002 0.755660 O\n0.529930 0.982216 0.256492 O\n0.970315 0.518024 0.244340 O\n0.469962 0.982103 0.743528 O\n0.254976 0.750223 0.512510 O\n0.755470 0.252597 0.000497 O\n0.256140 0.247114 0.499919 O\n0.754370 0.750816 0.012975 O\n0.001177 0.001020 0.751429 O\n0.502096 0.498732 0.251353 O\n0.998711 0.000917 0.248559 O\n0.497864 0.498715 0.748633 O\n0.744982 0.750143 0.487496 O\n0.244336 0.252595 0.999476 O\n0.743895 0.247123 0.500101 O\n0.245487 0.750771 0.987010 O\n",
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{
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"structure_string": "Tl1 V5 S8\n1.0\n1.627984 8.786799 0.000000\n-1.627984 8.786799 0.000000\n0.000000 2.163706 8.261048\nTl V S\n1 5 8\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 V\n0.288651 0.288651 0.858560 V\n0.711349 0.711349 0.141440 V\n0.352086 0.352086 0.495634 V\n0.647914 0.647914 0.504366 V\n0.160584 0.160584 0.000101 S\n0.839416 0.839416 0.999899 S\n0.241268 0.241268 0.340159 S\n0.758732 0.758732 0.659841 S\n0.084503 0.084503 0.681164 S\n0.915497 0.915497 0.318836 S\n0.425513 0.425513 0.679107 S\n0.574487 0.574487 0.320893 S\n",
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