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{
"id": "mp-1185578",
"created_at": "2022-09-04T14:41:53.387791Z",
"structure_string": "Mg149 S1\n1.0\n13.774409 -7.952662 -0.000000\n0.000000 15.905325 0.000000\n0.000000 -0.000000 15.595728\nMg S\n149 1\ndirect\n0.802670 0.001898 -0.000000 Mg\n0.199229 0.001898 -0.000000 Mg\n0.199229 0.197330 -0.000000 Mg\n0.998102 0.197331 -0.000000 Mg\n0.800308 0.199692 -0.000000 Mg\n0.399385 0.199692 -0.000000 Mg\n0.600414 0.200827 -0.000000 Mg\n0.199111 0.398223 -0.000000 Mg\n0.600414 0.399586 -0.000000 Mg\n0.799174 0.399586 -0.000000 Mg\n0.000269 0.400244 -0.000000 Mg\n0.399976 0.400244 -0.000000 Mg\n0.599756 0.600024 -0.000000 Mg\n0.000269 0.600024 -0.000000 Mg\n0.399566 0.600435 -0.000000 Mg\n0.200869 0.600435 -0.000000 Mg\n0.800308 0.600615 -0.000000 Mg\n0.399566 0.799131 -0.000000 Mg\n0.601777 0.800889 -0.000000 Mg\n0.199111 0.800889 -0.000000 Mg\n0.998102 0.800771 -0.000000 Mg\n0.802670 0.800771 -0.000000 Mg\n0.599756 0.999731 -0.000000 Mg\n0.399976 0.999731 -0.000000 Mg\n0.065390 0.130779 0.164866 Mg\n0.065390 0.934610 0.164866 Mg\n0.869221 0.934611 0.164866 Mg\n0.265764 0.331962 0.165586 Mg\n0.066198 0.331962 0.165586 Mg\n0.668038 0.734236 0.165586 Mg\n0.066198 0.734236 0.165586 Mg\n0.668038 0.933802 0.165586 Mg\n0.265764 0.933802 0.165586 Mg\n0.266353 0.532705 0.165843 Mg\n0.266353 0.733647 0.165843 Mg\n0.467294 0.733647 0.165843 Mg\n0.666666 0.333333 0.165932 Mg\n0.466607 0.133617 0.166091 Mg\n0.667011 0.133618 0.166091 Mg\n0.866382 0.332988 0.166091 Mg\n0.466607 0.332989 0.166091 Mg\n0.667011 0.533392 0.166091 Mg\n0.866382 0.533392 0.166091 Mg\n0.066898 0.533449 0.166068 Mg\n0.466551 0.533450 0.166068 Mg\n0.466551 0.933102 0.166068 Mg\n0.266925 0.133463 0.167079 Mg\n0.866537 0.133463 0.167079 Mg\n0.866537 0.733074 0.167079 Mg\n0.000000 0.000000 0.331021 Mg\n0.199877 0.399756 0.332183 Mg\n0.199877 0.800123 0.332183 Mg\n0.600245 0.800123 0.332183 Mg\n0.399808 0.600192 0.332567 Mg\n0.200385 0.600192 0.332567 Mg\n0.399808 0.799614 0.332567 Mg\n0.600209 0.200419 0.332670 Mg\n0.799580 0.399791 0.332670 Mg\n0.600209 0.399791 0.332670 Mg\n0.800174 0.199826 0.332687 Mg\n0.399652 0.199826 0.332687 Mg\n0.800174 0.600348 0.332687 Mg\n0.399939 0.999775 0.333114 Mg\n0.599837 0.999776 0.333114 Mg\n0.000224 0.400164 0.333114 Mg\n0.399939 0.400164 0.333114 Mg\n0.000224 0.600061 0.333114 Mg\n0.599837 0.600061 0.333114 Mg\n0.199539 0.999793 0.333567 Mg\n0.800254 0.999793 0.333567 Mg\n0.199539 0.199746 0.333567 Mg\n0.000207 0.199746 0.333567 Mg\n0.800254 0.800461 0.333567 Mg\n0.000207 0.800461 0.333567 Mg\n0.066367 0.132735 0.500000 Mg\n0.266604 0.133302 0.500000 Mg\n0.866698 0.133302 0.500000 Mg\n0.466498 0.133046 0.500000 Mg\n0.666547 0.133046 0.500000 Mg\n0.066895 0.333131 0.500000 Mg\n0.266236 0.333131 0.500000 Mg\n0.466498 0.333452 0.500000 Mg\n0.866954 0.333452 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266329 0.532659 0.500000 Mg\n0.666547 0.533501 0.500000 Mg\n0.866954 0.533501 0.500000 Mg\n0.466643 0.533356 0.500000 Mg\n0.066713 0.533357 0.500000 Mg\n0.467341 0.733671 0.500000 Mg\n0.266329 0.733671 0.500000 Mg\n0.866698 0.733396 0.500000 Mg\n0.066895 0.733764 0.500000 Mg\n0.666869 0.733764 0.500000 Mg\n0.466643 0.933287 0.500000 Mg\n0.666869 0.933105 0.500000 Mg\n0.266236 0.933105 0.500000 Mg\n0.066367 0.933633 0.500000 Mg\n0.867265 0.933633 0.500000 Mg\n0.199539 0.999793 0.666433 Mg\n0.800254 0.999793 0.666433 Mg\n0.199539 0.199746 0.666433 Mg\n0.000207 0.199746 0.666433 Mg\n0.800254 0.800461 0.666433 Mg\n0.000207 0.800461 0.666433 Mg\n0.399939 0.999775 0.666885 Mg\n0.599837 0.999776 0.666885 Mg\n0.000224 0.400164 0.666885 Mg\n0.399939 0.400164 0.666885 Mg\n0.000224 0.600061 0.666885 Mg\n0.599837 0.600061 0.666885 Mg\n0.800174 0.199826 0.667312 Mg\n0.399652 0.199826 0.667312 Mg\n0.800174 0.600348 0.667312 Mg\n0.600209 0.200419 0.667330 Mg\n0.799580 0.399791 0.667330 Mg\n0.600209 0.399791 0.667330 Mg\n0.399808 0.600192 0.667433 Mg\n0.200385 0.600192 0.667433 Mg\n0.399808 0.799614 0.667433 Mg\n0.199877 0.399756 0.667818 Mg\n0.199877 0.800123 0.667818 Mg\n0.600245 0.800123 0.667818 Mg\n0.000000 0.000000 0.668979 Mg\n0.266925 0.133463 0.832921 Mg\n0.866537 0.133463 0.832921 Mg\n0.866537 0.733074 0.832921 Mg\n0.066898 0.533449 0.833932 Mg\n0.466551 0.533450 0.833932 Mg\n0.466551 0.933102 0.833932 Mg\n0.466607 0.133617 0.833909 Mg\n0.667011 0.133618 0.833909 Mg\n0.866382 0.332988 0.833909 Mg\n0.466607 0.332989 0.833909 Mg\n0.667011 0.533392 0.833909 Mg\n0.866382 0.533392 0.833909 Mg\n0.666666 0.333333 0.834067 Mg\n0.266353 0.532705 0.834158 Mg\n0.266353 0.733647 0.834158 Mg\n0.467294 0.733647 0.834158 Mg\n0.265764 0.331962 0.834413 Mg\n0.066198 0.331962 0.834413 Mg\n0.668038 0.734236 0.834413 Mg\n0.066198 0.734236 0.834413 Mg\n0.668038 0.933802 0.834413 Mg\n0.265764 0.933802 0.834413 Mg\n0.065390 0.130779 0.835134 Mg\n0.065390 0.934610 0.835134 Mg\n0.869221 0.934611 0.835134 Mg\n0.000000 0.000000 -0.000000 S\n",
"nsites": 150,
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"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 1.7755717383452254,
"density_atomic": 0.04390056250628035,
"volume": 3416.812711193421,
"volume_molar": 13.717684731576005,
"formula_full": "Mg149 S1",
"formula_reduced": "Mg149S",
"formula_anonymous": "AB149",
"energy": -247.3030997,
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"updated_at": "2021-11-28T01:35:36.076000Z",
"spacegroup": 187
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{
"id": "mp-1213124",
"created_at": "2022-09-04T14:41:53.390393Z",
"structure_string": "Fe2 C16 N12\n1.0\n0.000000 -5.121348 0.000000\n-7.118087 0.000000 0.000000\n0.000000 0.000000 -10.004186\nFe C N\n2 16 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.378243 0.000000 0.758503 C\n0.621757 0.000000 0.241497 C\n0.621757 0.500000 0.258503 C\n0.378243 0.500000 0.741497 C\n0.692362 0.666240 0.885352 C\n0.307638 0.333760 0.114648 C\n0.307638 0.833760 0.385352 C\n0.692362 0.833760 0.614648 C\n0.692362 0.166240 0.614648 C\n0.307638 0.166240 0.385352 C\n0.307638 0.666240 0.114648 C\n0.692362 0.333760 0.885352 C\n0.576554 0.000000 0.661111 C\n0.423446 0.000000 0.338889 C\n0.423446 0.500000 0.161111 C\n0.576554 0.500000 0.838889 C\n0.218513 0.000000 0.842519 N\n0.781487 0.000000 0.157481 N\n0.781487 0.500000 0.342519 N\n0.218513 0.500000 0.657481 N\n0.795468 0.800748 0.927231 N\n0.204532 0.199252 0.072769 N\n0.204532 0.699252 0.427231 N\n0.795468 0.699252 0.572769 N\n0.795468 0.300748 0.572769 N\n0.204532 0.300748 0.427231 N\n0.204532 0.800748 0.072769 N\n0.795468 0.199252 0.927231 N\n",
"nsites": 30,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Fe-N",
"density": 2.148859501731292,
"density_atomic": 0.08226060849919573,
"volume": 364.6946034965607,
"volume_molar": 7.320807455562257,
"formula_full": "Fe2 C16 N12",
"formula_reduced": "Fe(C4N3)2",
"formula_anonymous": "AB6C8",
"energy": -256.61054384,
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"updated_at": "2021-11-28T01:35:41.975000Z",
"spacegroup": 53
},
{
"id": "mp-1227260",
"created_at": "2022-09-04T14:41:53.397246Z",
"structure_string": "Ca1 Bi1 N1 O5\n1.0\n-1.885265 2.252338 7.325717\n1.885265 -2.252338 7.325717\n1.885265 2.252338 -7.325717\nCa Bi N O\n1 1 1 5\ndirect\n0.822627 0.822627 0.000000 Ca\n0.183456 0.183456 0.000000 Bi\n0.506206 0.506206 0.000000 N\n0.265157 0.765157 0.500000 O\n0.738669 0.238669 0.500000 O\n0.790560 0.548176 0.242384 O\n0.305793 0.548176 0.757616 O\n0.418534 0.418534 0.000000 O\n",
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],
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"density": 4.578315754579262,
"density_atomic": 0.06429450977494737,
"volume": 124.42742044387177,
"volume_molar": 9.366493003958718,
"formula_full": "Ca1 Bi1 N1 O5",
"formula_reduced": "CaBiNO5",
"formula_anonymous": "ABCD5",
"energy": -52.56713777,
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"spacegroup": 44
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{
"id": "mp-1027801",
"created_at": "2022-09-04T14:41:53.494635Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n1.672171 -2.896285 0.000000\n1.672171 2.896285 0.000000\n0.000000 0.000000 37.994161\nTe Mo Se S\n2 4 4 2\ndirect\n0.333333 0.666667 0.707458 Te\n0.333333 0.666667 0.607615 Te\n0.333333 0.666667 0.093909 Mo\n0.333333 0.666667 0.469649 Mo\n0.666667 0.333333 0.281807 Mo\n0.666667 0.333333 0.657556 Mo\n0.333333 0.666667 0.325669 Se\n0.666667 0.333333 0.050062 Se\n0.666667 0.333333 0.137765 Se\n0.333333 0.666667 0.237942 Se\n0.666667 0.333333 0.429736 S\n0.666667 0.333333 0.509580 S\n",
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"elements": [
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],
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"density": 4.5975304038597,
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"volume": 368.0178101074219,
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"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
"energy": -82.6507638,
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{
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"structure_string": "K16 Sn16\n1.0\n-5.761550 5.761550 9.446743\n5.761550 -5.761550 9.446743\n5.761550 5.761550 -9.446743\nK Sn\n16 16\ndirect\n0.487456 0.375000 0.612456 K\n0.628203 0.871797 0.000000 K\n0.128203 0.128203 0.756406 K\n0.262544 0.875000 0.887544 K\n0.371797 0.371797 0.243594 K\n0.871797 0.628203 0.000000 K\n0.625000 0.737456 0.612456 K\n0.762544 0.875000 0.387544 K\n0.878203 0.621797 0.500000 K\n0.987456 0.375000 0.112456 K\n0.125000 0.012544 0.387544 K\n0.121797 0.378203 0.500000 K\n0.125000 0.512544 0.887544 K\n0.378203 0.878203 0.256406 K\n0.621797 0.121797 0.743594 K\n0.625000 0.237456 0.112456 K\n0.871338 0.193195 0.451964 Sn\n0.508769 0.556805 0.178143 Sn\n0.080626 0.758769 0.451964 Sn\n0.241231 0.693195 0.321857 Sn\n0.806805 0.258769 0.678143 Sn\n0.669374 0.491231 0.048036 Sn\n0.443195 0.621338 0.951964 Sn\n0.580626 0.128662 0.321857 Sn\n0.169374 0.121338 0.178143 Sn\n0.878662 0.056805 0.048036 Sn\n0.378662 0.330626 0.821857 Sn\n0.306805 0.628662 0.548036 Sn\n0.371338 0.919374 0.678143 Sn\n0.741231 0.419374 0.548036 Sn\n0.943195 0.991231 0.821857 Sn\n0.008769 0.830626 0.951964 Sn\n",
"nsites": 32,
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:34.648000Z",
"spacegroup": 142
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{
"id": "mp-1542042",
"created_at": "2022-09-04T14:41:53.414192Z",
"structure_string": "Cs1 Hg5 Cl11\n1.0\n6.886990 0.222899 -2.150198\n-3.904282 8.753165 -2.209580\n0.149972 -0.409762 9.826147\nCs Hg Cl\n1 5 11\ndirect\n0.000000 0.000000 0.000000 Cs\n0.660726 0.031554 0.338877 Hg\n0.000000 0.500000 0.500000 Hg\n0.339274 0.968446 0.661123 Hg\n0.339274 0.661123 0.968446 Hg\n0.660726 0.338877 0.031554 Hg\n0.980128 0.833339 0.585509 Cl\n0.686446 0.117107 0.710688 Cl\n0.686446 0.710688 0.117107 Cl\n0.500000 0.000000 0.000000 Cl\n0.313554 0.882893 0.289312 Cl\n0.980128 0.585509 0.833339 Cl\n0.365587 0.630556 0.630556 Cl\n0.634413 0.369444 0.369444 Cl\n0.019872 0.414491 0.166661 Cl\n0.313554 0.289312 0.882893 Cl\n0.019872 0.166661 0.414491 Cl\n",
"nsites": 17,
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"elements": [
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"chemical_system": "Cl-Cs-Hg",
"density": 4.265700101040478,
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"volume": 593.9738609571729,
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"formula_full": "Cs1 Hg5 Cl11",
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"spacegroup": 12
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{
"id": "mp-1233218",
"created_at": "2022-09-04T14:41:53.427087Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n6.146132 0.000000 0.086153\n0.000000 8.448906 0.000000\n0.076288 0.000000 5.765002\nSm Tm Mg O\n4 4 1 12\ndirect\n0.155209 0.250000 0.936842 Sm\n0.426218 0.750000 0.477198 Sm\n0.558252 0.250000 0.562382 Sm\n0.938348 0.750000 0.028618 Sm\n0.989445 0.999873 0.499857 Tm\n0.989445 0.500127 0.499857 Tm\n0.487439 0.977121 0.992950 Tm\n0.487439 0.522879 0.992950 Tm\n0.735561 0.250000 0.069810 Mg\n0.050071 0.750000 0.637656 O\n0.189547 0.578560 0.190273 O\n0.189547 0.921440 0.190273 O\n0.305246 0.454737 0.672353 O\n0.305246 0.045263 0.672353 O\n0.436946 0.250000 0.197658 O\n0.569827 0.750000 0.844086 O\n0.694131 0.920787 0.294816 O\n0.694131 0.579213 0.294816 O\n0.807709 0.078367 0.829937 O\n0.807709 0.421633 0.829937 O\n0.922116 0.250000 0.347877 O\n",
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"elements": [
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"formula_full": "Sm4 Tm4 Mg1 O12",
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{
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