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{
"id": "mp-978251",
"created_at": "2022-09-04T14:42:47.825737Z",
"structure_string": "Cs1 Mg149\n1.0\n13.813389 -7.975168 0.000000\n0.000000 15.950335 0.000000\n0.000000 0.000000 15.794103\nCs Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cs\n0.600398 0.200796 0.000000 Mg\n0.402296 0.201148 0.000000 Mg\n0.798852 0.201149 0.000000 Mg\n0.001996 0.213769 0.000000 Mg\n0.211773 0.213769 0.000000 Mg\n0.600398 0.399601 0.000000 Mg\n0.799204 0.399601 0.000000 Mg\n0.403063 0.403767 0.000000 Mg\n0.000703 0.403767 0.000000 Mg\n0.201962 0.403922 0.000000 Mg\n0.596233 0.596937 0.000000 Mg\n0.000703 0.596937 0.000000 Mg\n0.798852 0.597703 0.000000 Mg\n0.201121 0.600560 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.001996 0.788227 0.000000 Mg\n0.786231 0.788227 0.000000 Mg\n0.596078 0.798038 0.000000 Mg\n0.201962 0.798039 0.000000 Mg\n0.399440 0.798879 0.000000 Mg\n0.211773 0.998004 0.000000 Mg\n0.786231 0.998004 0.000000 Mg\n0.403063 0.999297 0.000000 Mg\n0.596233 0.999297 0.000000 Mg\n0.262819 0.131410 0.165114 Mg\n0.868590 0.131410 0.165114 Mg\n0.868590 0.737181 0.165114 Mg\n0.666666 0.333333 0.166190 Mg\n0.465509 0.132801 0.166366 Mg\n0.667291 0.132801 0.166366 Mg\n0.465509 0.332709 0.166366 Mg\n0.867199 0.332709 0.166366 Mg\n0.867199 0.534490 0.166366 Mg\n0.667291 0.534490 0.166366 Mg\n0.267108 0.534215 0.167237 Mg\n0.465784 0.732892 0.167237 Mg\n0.267108 0.732892 0.167237 Mg\n0.466548 0.533451 0.167962 Mg\n0.066903 0.533451 0.167962 Mg\n0.466548 0.933097 0.167962 Mg\n0.268865 0.336566 0.168102 Mg\n0.067701 0.336567 0.168102 Mg\n0.663434 0.731134 0.168102 Mg\n0.067701 0.731134 0.168102 Mg\n0.268865 0.932299 0.168102 Mg\n0.663434 0.932299 0.168102 Mg\n0.071126 0.142251 0.177182 Mg\n0.857749 0.928874 0.177182 Mg\n0.071126 0.928874 0.177182 Mg\n0.399909 0.199954 0.332523 Mg\n0.800046 0.199955 0.332523 Mg\n0.800046 0.600092 0.332523 Mg\n0.600047 0.200094 0.333046 Mg\n0.799905 0.399953 0.333046 Mg\n0.600047 0.399953 0.333046 Mg\n0.199801 0.599900 0.333766 Mg\n0.400100 0.599900 0.333766 Mg\n0.400100 0.800199 0.333766 Mg\n0.199927 0.399854 0.333705 Mg\n0.600146 0.800073 0.333705 Mg\n0.199927 0.800073 0.333705 Mg\n0.400832 0.000250 0.333901 Mg\n0.599417 0.000250 0.333901 Mg\n0.400832 0.400583 0.333901 Mg\n0.999749 0.400583 0.333901 Mg\n0.999749 0.599167 0.333901 Mg\n0.599417 0.599167 0.333901 Mg\n0.000000 0.000000 0.333932 Mg\n0.202151 0.000792 0.335949 Mg\n0.798642 0.000792 0.335949 Mg\n0.202151 0.201358 0.335949 Mg\n0.999208 0.201358 0.335949 Mg\n0.798642 0.797849 0.335949 Mg\n0.999208 0.797849 0.335949 Mg\n0.066744 0.133488 0.500000 Mg\n0.866214 0.133786 0.500000 Mg\n0.267572 0.133786 0.500000 Mg\n0.467054 0.134063 0.500000 Mg\n0.667009 0.134064 0.500000 Mg\n0.467054 0.332990 0.500000 Mg\n0.865937 0.332991 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067111 0.334219 0.500000 Mg\n0.267108 0.334219 0.500000 Mg\n0.865937 0.532946 0.500000 Mg\n0.667009 0.532946 0.500000 Mg\n0.066792 0.533396 0.500000 Mg\n0.466604 0.533396 0.500000 Mg\n0.266933 0.533867 0.500000 Mg\n0.866214 0.732428 0.500000 Mg\n0.067111 0.732892 0.500000 Mg\n0.665781 0.732892 0.500000 Mg\n0.466133 0.733067 0.500000 Mg\n0.266933 0.733067 0.500000 Mg\n0.267108 0.932889 0.500000 Mg\n0.665781 0.932889 0.500000 Mg\n0.466604 0.933207 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066744 0.933257 0.500000 Mg\n0.202151 0.000792 0.664051 Mg\n0.798642 0.000792 0.664051 Mg\n0.202151 0.201358 0.664051 Mg\n0.999208 0.201358 0.664051 Mg\n0.798642 0.797849 0.664051 Mg\n0.999208 0.797849 0.664051 Mg\n0.000000 0.000000 0.666068 Mg\n0.400832 0.000250 0.666099 Mg\n0.599417 0.000250 0.666099 Mg\n0.400832 0.400583 0.666099 Mg\n0.999749 0.400583 0.666099 Mg\n0.999749 0.599167 0.666099 Mg\n0.599417 0.599167 0.666099 Mg\n0.199927 0.399854 0.666295 Mg\n0.600146 0.800073 0.666295 Mg\n0.199927 0.800073 0.666295 Mg\n0.199801 0.599900 0.666233 Mg\n0.400100 0.599900 0.666233 Mg\n0.400100 0.800199 0.666233 Mg\n0.600047 0.200094 0.666954 Mg\n0.799905 0.399953 0.666954 Mg\n0.600047 0.399953 0.666954 Mg\n0.399909 0.199954 0.667477 Mg\n0.800046 0.199955 0.667477 Mg\n0.800046 0.600092 0.667477 Mg\n0.071126 0.142251 0.822818 Mg\n0.857749 0.928874 0.822818 Mg\n0.071126 0.928874 0.822818 Mg\n0.268865 0.336566 0.831898 Mg\n0.067701 0.336567 0.831898 Mg\n0.663434 0.731134 0.831898 Mg\n0.067701 0.731134 0.831898 Mg\n0.268865 0.932299 0.831898 Mg\n0.663434 0.932299 0.831898 Mg\n0.466548 0.533451 0.832038 Mg\n0.066903 0.533451 0.832038 Mg\n0.466548 0.933097 0.832038 Mg\n0.267108 0.534215 0.832763 Mg\n0.465784 0.732892 0.832763 Mg\n0.267108 0.732892 0.832763 Mg\n0.465509 0.132801 0.833634 Mg\n0.667291 0.132801 0.833634 Mg\n0.465509 0.332709 0.833634 Mg\n0.867199 0.332709 0.833634 Mg\n0.867199 0.534490 0.833634 Mg\n0.667291 0.534490 0.833634 Mg\n0.666666 0.333333 0.833811 Mg\n0.262819 0.131410 0.834886 Mg\n0.868590 0.131410 0.834886 Mg\n0.868590 0.737181 0.834886 Mg\n",
"nsites": 150,
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"elements": [
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"formula_full": "Cs1 Mg149",
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"formula_anonymous": "AB149",
"energy": -235.92929999,
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"updated_at": "2021-11-28T01:35:53.411000Z",
"spacegroup": 187
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{
"id": "mp-9782",
"created_at": "2022-09-04T14:43:44.057924Z",
"structure_string": "K2 Ag6 Se4\n1.0\n2.215390 8.378586 0.000000\n-2.215390 8.378586 0.000000\n0.000000 3.857061 8.101523\nK Ag Se\n2 6 4\ndirect\n0.863891 0.863891 0.051302 K\n0.136109 0.136109 0.948698 K\n0.943806 0.943806 0.400336 Ag\n0.056194 0.056194 0.599664 Ag\n0.313366 0.313366 0.432429 Ag\n0.686634 0.686634 0.567571 Ag\n0.406378 0.406378 0.647168 Ag\n0.593622 0.593622 0.352832 Ag\n0.513941 0.513941 0.791320 Se\n0.486059 0.486059 0.208680 Se\n0.798018 0.798018 0.704227 Se\n0.201982 0.201982 0.295773 Se\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ag-K-Se",
"density": 5.748900239186245,
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"volume": 300.75827669570305,
"volume_molar": 15.09340564163793,
"formula_full": "K2 Ag6 Se4",
"formula_reduced": "KAg3Se2",
"formula_anonymous": "AB2C3",
"energy": -40.09795368,
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"spacegroup": 12
},
{
"id": "mp-978114",
"created_at": "2022-09-04T14:47:36.127753Z",
"structure_string": "Sn10 O12\n1.0\n4.953044 0.000000 0.000000\n0.000000 5.905780 0.000000\n0.000000 0.580027 13.742974\nSn O\n10 12\ndirect\n0.000333 0.820115 0.098062 Sn\n0.999632 0.348226 0.305751 Sn\n0.499667 0.320115 0.098062 Sn\n0.500333 0.679885 0.901938 Sn\n0.499632 0.151774 0.694249 Sn\n0.999667 0.179885 0.901938 Sn\n0.000368 0.651774 0.694249 Sn\n0.500000 0.500000 0.500000 Sn\n0.500368 0.848226 0.305751 Sn\n0.000000 0.000000 0.500000 Sn\n0.824912 0.036227 0.360567 O\n0.175088 0.963773 0.639433 O\n0.324912 0.463773 0.639433 O\n0.802501 0.709267 0.557426 O\n0.197499 0.290733 0.442574 O\n0.677204 0.369448 0.955299 O\n0.822796 0.869448 0.955299 O\n0.675088 0.536227 0.360567 O\n0.322796 0.630552 0.044701 O\n0.177204 0.130552 0.044701 O\n0.302501 0.790733 0.442574 O\n0.697499 0.209267 0.557426 O\n",
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"elements": [
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"formula_full": "Sn10 O12",
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"updated_at": "2021-11-28T01:38:12.230000Z",
"spacegroup": 14
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{
"id": "mp-978102",
"created_at": "2022-09-04T14:39:14.879829Z",
"structure_string": "Pr2 Co12 P7\n1.0\n4.545429 -7.872913 0.000000\n4.545429 7.872913 0.000000\n0.000000 0.000000 3.638513\nPr Co P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.500000 Pr\n0.431250 0.057568 0.000000 Co\n0.942432 0.373681 0.000000 Co\n0.626319 0.568750 0.000000 Co\n0.380006 0.429903 0.500000 Co\n0.570097 0.950103 0.500000 Co\n0.049897 0.619994 0.500000 Co\n0.149388 0.269367 0.000000 Co\n0.730633 0.880021 0.000000 Co\n0.119979 0.850612 0.000000 Co\n0.227423 0.100695 0.500000 Co\n0.899305 0.126729 0.500000 Co\n0.873271 0.772577 0.500000 Co\n0.103682 0.396187 0.500000 P\n0.603813 0.707496 0.500000 P\n0.292504 0.896318 0.500000 P\n0.000000 0.000000 0.000000 P\n0.400551 0.294198 0.000000 P\n0.705802 0.106353 0.000000 P\n0.893647 0.599449 0.000000 P\n",
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{
"id": "mp-978101",
"created_at": "2022-09-04T14:41:15.896253Z",
"structure_string": "Pr2 Fe2 Ge4\n1.0\n2.165779 -8.232249 0.000000\n2.165779 8.232249 0.000000\n0.000000 0.000000 4.347174\nPr Fe Ge\n2 2 4\ndirect\n0.105842 0.894158 0.250000 Pr\n0.894158 0.105842 0.750000 Pr\n0.312850 0.687150 0.250000 Fe\n0.687150 0.312850 0.750000 Fe\n0.546066 0.453934 0.750000 Ge\n0.748311 0.251689 0.250000 Ge\n0.453934 0.546066 0.250000 Ge\n0.251689 0.748311 0.750000 Ge\n",
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{
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"structure_string": "Pr2 In1 Ag1\n1.0\n0.000000 3.865078 3.865078\n3.865078 0.000000 3.865078\n3.865078 3.865078 0.000000\nPr In Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
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{
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"structure_string": "K6 Sb2 S8\n1.0\n5.450078 -5.776564 0.000000\n5.450078 5.776564 0.000000\n0.000000 0.000000 7.825670\nK Sb S\n6 2 8\ndirect\n0.695493 0.304507 0.980402 K\n0.304507 0.695493 0.480402 K\n0.256459 0.182443 0.486310 K\n0.743541 0.817557 0.986310 K\n0.817557 0.743541 0.486310 K\n0.182443 0.256459 0.986310 K\n0.758092 0.241908 0.481864 Sb\n0.241908 0.758092 0.981864 Sb\n0.425251 0.574749 0.844244 S\n0.574749 0.425251 0.344244 S\n0.092426 0.907574 0.773456 S\n0.907574 0.092426 0.273456 S\n0.402686 0.952133 0.154807 S\n0.597314 0.047867 0.654807 S\n0.047867 0.597314 0.154807 S\n0.952133 0.402686 0.654807 S\n",
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{
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"structure_string": "K6 Gd2 P4 O16\n1.0\n5.676130 0.000000 0.000000\n0.000000 7.514371 0.000000\n0.000000 0.233306 9.531768\nK Gd P O\n6 2 4 16\ndirect\n0.750000 0.636658 0.591985 K\n0.250000 0.363342 0.408015 K\n0.750000 0.493399 0.189425 K\n0.250000 0.506601 0.810575 K\n0.250000 0.800849 0.082685 K\n0.750000 0.199151 0.917315 K\n0.750000 0.993830 0.291733 Gd\n0.250000 0.006170 0.708267 Gd\n0.750000 0.768951 0.910862 P\n0.250000 0.231049 0.089138 P\n0.750000 0.189921 0.572312 P\n0.250000 0.810079 0.427688 P\n0.750000 0.825156 0.067415 O\n0.250000 0.174844 0.932585 O\n0.750000 0.565427 0.897813 O\n0.250000 0.434573 0.102187 O\n0.025883 0.151616 0.163603 O\n0.525883 0.848384 0.836397 O\n0.974117 0.848384 0.836397 O\n0.474117 0.151616 0.163603 O\n0.750000 0.282542 0.423691 O\n0.250000 0.717458 0.576309 O\n0.525817 0.244057 0.656310 O\n0.025817 0.755943 0.343690 O\n0.474183 0.755943 0.343690 O\n0.974183 0.244057 0.656310 O\n0.750000 0.986746 0.546836 O\n0.250000 0.013254 0.453164 O\n",
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{
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"density": 7.666309269698644,
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"formula_full": "Ho4 Mn4 B16",
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{
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"updated_at": "2021-11-28T01:35:37.667000Z",
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{
"id": "mp-978095",
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"elements": [
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"chemical_system": "Cd-Pb-Pr",
"density": 8.313132012149122,
"density_atomic": 0.03329608376017124,
"volume": 120.1342484843457,
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"formula_full": "Pr2 Cd1 Pb1",
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"band_gap": 0.0,
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"total_magnetization": 0.0014771,
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"updated_at": "2021-11-28T01:36:00.362000Z",
"spacegroup": 225
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{
"id": "mp-978094",
"created_at": "2022-09-04T14:42:11.368909Z",
"structure_string": "Nd1 Ho3\n1.0\n5.049127 0.000000 0.000000\n0.000000 5.049127 0.000000\n0.000000 0.000000 5.049127\nNd Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
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"density": 8.243724556181451,
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"volume": 128.72084549808903,
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"total_magnetization": 0.0060444,
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"updated_at": "2021-11-28T01:35:42.687000Z",
"spacegroup": 221
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]
}