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{
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{
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"volume": 260.2630836163177,
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"formula_full": "K4 Ag2 F8",
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"updated_at": "2021-11-28T01:35:37.082000Z",
"spacegroup": 14
},
{
"id": "mp-580589",
"created_at": "2022-09-04T14:42:08.826415Z",
"structure_string": "Cs2 Na1 Er1 Cl6\n1.0\n0.000000 5.436473 5.436473\n5.436473 0.000000 5.436473\n5.436473 5.436473 0.000000\nCs Na Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.758923 0.241077 0.241077 Cl\n0.241077 0.241077 0.758923 Cl\n0.241077 0.758923 0.758923 Cl\n0.241077 0.758923 0.241077 Cl\n0.758923 0.241077 0.758923 Cl\n0.758923 0.758923 0.241077 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03111847444374595,
"volume": 321.3525141818048,
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"formula_full": "Cs2 Na1 Er1 Cl6",
"formula_reduced": "Cs2NaErCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.81706801,
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"updated_at": "2021-11-28T01:35:39.012000Z",
"spacegroup": 225
},
{
"id": "mp-1189895",
"created_at": "2022-09-04T14:42:18.201982Z",
"structure_string": "Ta10 Ge6 B2\n1.0\n3.872172 -6.706799 0.000000\n3.872172 6.706799 0.000000\n0.000000 0.000000 5.371206\nTa Ge B\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.756268 0.756268 0.250000 Ta\n0.243732 0.000000 0.250000 Ta\n0.000000 0.243732 0.250000 Ta\n0.243732 0.243732 0.750000 Ta\n0.756268 0.000000 0.750000 Ta\n0.000000 0.756268 0.750000 Ta\n0.400272 0.400272 0.250000 Ge\n0.599728 0.000000 0.250000 Ge\n0.000000 0.599728 0.250000 Ge\n0.599728 0.599728 0.750000 Ge\n0.400272 0.000000 0.750000 Ge\n0.000000 0.400272 0.750000 Ge\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
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"elements": [
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"density": 13.493280248644645,
"density_atomic": 0.06452095237739981,
"volume": 278.97914300324214,
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"formula_full": "Ta10 Ge6 B2",
"formula_reduced": "Ta5Ge3B",
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"energy": -167.72984834,
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"updated_at": "2021-11-28T01:35:45.056000Z",
"spacegroup": 193
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{
"id": "mp-7144",
"created_at": "2022-09-04T14:42:14.346903Z",
"structure_string": "Sm3 Al1 C1\n1.0\n5.024424 0.000000 0.000000\n0.000000 5.024424 0.000000\n0.000000 0.000000 5.024424\nSm Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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],
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"density": 6.415793167075604,
"density_atomic": 0.03941950442132995,
"volume": 126.84076254633209,
"volume_molar": 15.277058523194956,
"formula_full": "Sm3 Al1 C1",
"formula_reduced": "Sm3AlC",
"formula_anonymous": "ABC3",
"energy": -28.41271019,
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"total_magnetization": 6.93e-05,
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"updated_at": "2021-11-28T01:35:39.992000Z",
"spacegroup": 221
},
{
"id": "mp-22903",
"created_at": "2022-09-04T14:42:14.359237Z",
"structure_string": "Rb1 I1\n1.0\n0.000000 3.743926 3.743926\n3.743926 0.000000 3.743926\n3.743926 3.743926 0.000000\nRb I\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 I\n",
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"elements": [
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"energy": -5.89620219,
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"updated_at": "2021-11-28T01:35:45.067000Z",
"spacegroup": 225
},
{
"id": "mp-1203317",
"created_at": "2022-09-04T14:42:17.050750Z",
"structure_string": "Ho10 Co8 Si28\n1.0\n7.810204 0.000000 0.000000\n0.000000 7.725466 0.000000\n0.000000 1.886432 12.209770\nHo Co Si\n10 8 28\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.251786 0.157750 0.864099 Ho\n0.751786 0.342250 0.135901 Ho\n0.748214 0.842250 0.135901 Ho\n0.248214 0.657750 0.864099 Ho\n0.248896 0.839370 0.135630 Ho\n0.748896 0.660630 0.864370 Ho\n0.751104 0.160630 0.864370 Ho\n0.251104 0.339370 0.135630 Ho\n0.372728 0.871749 0.499562 Co\n0.872728 0.628251 0.500438 Co\n0.627272 0.128251 0.500438 Co\n0.127272 0.371749 0.499562 Co\n0.999872 0.939451 0.748426 Co\n0.499872 0.560549 0.251574 Co\n0.000128 0.060549 0.251574 Co\n0.500128 0.439451 0.748426 Co\n0.665558 0.834663 0.499915 Si\n0.165558 0.665337 0.500085 Si\n0.334442 0.165337 0.500085 Si\n0.834442 0.334663 0.499915 Si\n0.499615 0.887815 0.941846 Si\n0.999615 0.612185 0.058154 Si\n0.500385 0.112185 0.058154 Si\n0.000385 0.387815 0.941846 Si\n0.005723 0.231858 0.676701 Si\n0.505723 0.268142 0.323299 Si\n0.994277 0.768142 0.323299 Si\n0.494277 0.731858 0.676701 Si\n0.994071 0.681660 0.677083 Si\n0.494071 0.818340 0.322917 Si\n0.005929 0.318340 0.322917 Si\n0.505929 0.181660 0.677083 Si\n0.273961 0.950016 0.676443 Si\n0.773961 0.549984 0.323557 Si\n0.726039 0.049984 0.323557 Si\n0.226039 0.450016 0.676443 Si\n0.726086 0.962511 0.676492 Si\n0.226086 0.537489 0.323508 Si\n0.273914 0.037489 0.323508 Si\n0.773914 0.462511 0.676492 Si\n0.000219 0.890846 0.939448 Si\n0.500219 0.609154 0.060552 Si\n0.999781 0.109154 0.060552 Si\n0.499781 0.390846 0.939448 Si\n",
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{
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"structure_string": "Mo8 H96 N24 O24 F40\n1.0\n6.866625 0.000000 0.000000\n0.000000 16.240210 0.000000\n0.000000 0.000000 16.724956\nMo H N O F\n8 96 24 24 40\ndirect\n0.302927 0.084513 0.628754 Mo\n0.697073 0.415487 0.128754 Mo\n0.197073 0.584513 0.371246 Mo\n0.802927 0.915487 0.871246 Mo\n0.697073 0.915487 0.371246 Mo\n0.302927 0.584513 0.871246 Mo\n0.802927 0.415487 0.628754 Mo\n0.197073 0.084513 0.128754 Mo\n0.222084 0.319509 0.802509 H\n0.777916 0.180491 0.302509 H\n0.277916 0.819509 0.197491 H\n0.722084 0.680491 0.697491 H\n0.777916 0.680491 0.197491 H\n0.222084 0.819509 0.697491 H\n0.722084 0.180491 0.802509 H\n0.277916 0.319509 0.302509 H\n0.296300 0.271947 0.718172 H\n0.703700 0.228053 0.218172 H\n0.203700 0.771947 0.281828 H\n0.796300 0.728053 0.781828 H\n0.703700 0.728053 0.281828 H\n0.296300 0.771947 0.781828 H\n0.796300 0.228053 0.718172 H\n0.203700 0.271947 0.218172 H\n0.424686 0.261037 0.805545 H\n0.575314 0.238963 0.305545 H\n0.075314 0.761037 0.194455 H\n0.924686 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