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{
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{
"id": "jvasp-54799",
"created_at": "2022-09-04T14:38:16.443776Z",
"updated_at": "2022-09-04T14:38:16.443809Z",
"structure_string": "Er3 Mn3 Ga2 Si1\n1.0\n3.491833 -6.048032 -0.000000\n3.491833 6.048032 -0.000000\n0.000000 0.000000 3.898021\nEr Mn Ga Si\n3 3 2 1\ndirect\n-0.000000 0.592121 0.500000 Er\n0.592121 -0.000000 0.500000 Er\n0.407879 0.407879 0.500000 Er\n0.219892 -0.000000 0.000000 Mn\n-0.000000 0.219892 0.000000 Mn\n0.780107 0.780107 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
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"formula_full": "Er3 Mn3 Ga2 Si1",
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{
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"created_at": "2022-09-04T14:38:53.051098Z",
"updated_at": "2022-09-04T14:38:53.051134Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n6.238309 -0.021754 3.398148\n1.978289 5.916362 3.398148\n-0.023640 -0.016960 7.211651\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.414885 0.833007 0.327696 O\n0.822955 0.433422 0.907778 O\n0.405195 0.405195 0.354722 O\n0.830509 0.830509 0.939732 O\n0.166993 0.585115 0.672304 O\n0.566579 0.177045 0.092222 O\n0.169491 0.169492 0.060268 O\n0.177045 0.566579 0.092222 O\n0.594805 0.594805 0.645278 O\n0.433422 0.822955 0.907778 O\n0.116695 0.116695 0.628871 O\n0.883305 0.883305 0.371129 O\n0.585115 0.166993 0.672304 O\n0.833007 0.414886 0.327696 O\n",
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],
"chemical_system": "Er-Mn-O-Sb",
"density": 6.765198232933609,
"density_atomic": 0.08233496212709492,
"volume": 267.20119171294556,
"volume_molar": 7.314196307886835,
"formula_full": "Er2 Mn3 Sb3 O14",
"formula_reduced": "Er2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
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"spacegroup": 12
},
{
"id": "jvasp-100280",
"created_at": "2022-09-04T14:36:42.147396Z",
"updated_at": "2022-09-04T14:36:42.147416Z",
"structure_string": "Er2 Mn4 Si2 C2\n1.0\n5.590346 -0.005073 0.000000\n-4.384557 3.468091 -0.000000\n0.000000 -0.000000 6.963548\nEr Mn Si C\n2 4 2 2\ndirect\n0.542738 0.457262 0.250000 Er\n0.457262 0.542738 0.750000 Er\n0.832075 0.167926 0.060992 Mn\n0.167925 0.832074 0.939008 Mn\n0.167925 0.832074 0.560992 Mn\n0.832075 0.167926 0.439008 Mn\n0.264157 0.735842 0.250000 Si\n0.735843 0.264158 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Er-Mn-Si",
"density": 7.81256958029276,
"density_atomic": 0.07415471803881017,
"volume": 134.8531862094914,
"volume_molar": 8.12104869288048,
"formula_full": "Er2 Mn4 Si2 C2",
"formula_reduced": "ErMn2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-119714",
"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-Er-Mo-O",
"density": 5.07567742689766,
"density_atomic": 0.059000508340245804,
"volume": 237.2860911513576,
"volume_molar": 10.206930295026185,
"formula_full": "Er2 Mo2 Cl2 O8",
"formula_reduced": "ErMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.400416281071429,
"spacegroup": 12
},
{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cl-Er-Mo-O",
"density": 5.062653572074915,
"density_atomic": 0.05884911691197665,
"volume": 237.89651798752476,
"volume_molar": 10.233187983105331,
"formula_full": "Er2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-57297",
"created_at": "2022-09-04T14:38:14.674531Z",
"updated_at": "2022-09-04T14:38:14.674558Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.959059163751338,
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"volume": 385.87992612808387,
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"formula_full": "Er4 Mo4 O16 F4",
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"spacegroup": 14
},
{
"id": "jvasp-15671",
"created_at": "2022-09-04T14:36:54.144159Z",
"updated_at": "2022-09-04T14:36:54.144181Z",
"structure_string": "Er1 Ni2 B2 C1\n1.0\n3.353285 -0.000000 -1.053630\n-0.331060 3.336903 -1.053630\n-0.024065 -0.026571 5.786310\nEr Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.249999 0.750000 0.500000 Ni\n0.749998 0.250000 0.500000 Ni\n0.358047 0.358049 0.716098 B\n0.641950 0.641951 0.283902 B\n0.499999 0.500000 -0.000000 C\n",
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],
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"volume": 64.55866172965106,
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"formula_full": "Er1 Ni2 B2 C1",
"formula_reduced": "ErNi2B2C",
"formula_anonymous": "ABC2D2",
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"spacegroup": 139
},
{
"id": "jvasp-91781",
"created_at": "2022-09-04T14:36:19.181894Z",
"updated_at": "2022-09-04T14:36:19.181929Z",
"structure_string": "Er2 Ni2 B2 C2\n1.0\n3.553423 0.000000 -0.000000\n-0.000000 3.553423 0.000000\n-0.000000 0.000000 7.526891\nEr Ni B C\n2 2 2 2\ndirect\n0.749999 0.749999 0.836039 Er\n0.250000 0.250000 0.163961 Er\n0.749999 0.250000 0.500000 Ni\n0.250000 0.749999 0.500000 Ni\n0.250000 0.250000 0.649223 B\n0.749999 0.749999 0.350777 B\n0.250000 0.250000 0.846365 C\n0.749999 0.749999 0.153635 C\n",
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],
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"density": 8.693102730191814,
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"volume": 95.04066030958774,
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"formula_full": "Er2 Ni2 B2 C2",
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"spacegroup": 129
},
{
"id": "jvasp-104636",
"created_at": "2022-09-04T14:36:52.607337Z",
"updated_at": "2022-09-04T14:36:52.607363Z",
"structure_string": "Er2 P2 Ru4 C2\n1.0\n5.857118 -0.008613 0.000000\n-4.654732 3.555190 0.000000\n-0.000000 -0.000000 7.034520\nEr P Ru C\n2 2 4 2\ndirect\n0.542728 0.457273 0.250000 Er\n0.457273 0.542728 0.750000 Er\n0.267732 0.732268 0.250000 P\n0.732269 0.267732 0.750000 P\n0.835398 0.164604 0.052463 Ru\n0.164603 0.835397 0.947537 Ru\n0.164603 0.835397 0.552463 Ru\n0.835398 0.164604 0.447537 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Er-P-Ru",
"density": 9.367766048101819,
"density_atomic": 0.06839993715353403,
"volume": 146.1989647381325,
"volume_molar": 8.804307446193105,
"formula_full": "Er2 P2 Ru4 C2",
"formula_reduced": "ErPRu2C",
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{
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"created_at": "2022-09-04T14:37:44.983668Z",
"updated_at": "2022-09-04T14:37:44.983679Z",
"structure_string": "Er2 Re2 Si2 C1\n1.0\n0.000000 -3.975943 -0.000000\n4.348440 -1.987972 -3.304043\n4.333748 -1.987972 3.574231\nEr Re Si C\n2 2 2 1\ndirect\n0.427811 0.846530 0.297848 Er\n0.572188 0.153469 0.702153 Er\n0.792283 0.320932 0.094500 Re\n0.207715 0.679068 0.905500 Re\n0.858898 0.604277 0.677925 Si\n0.141101 0.395723 0.322076 Si\n0.000000 0.000000 0.000000 C\n",
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],
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"volume": 118.72650383071752,
"volume_molar": 10.214110257303714,
"formula_full": "Er2 Re2 Si2 C1",
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"formula_anonymous": "AB2C2D2",
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},
{
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"created_at": "2022-09-04T14:38:38.251027Z",
"updated_at": "2022-09-04T14:38:38.251046Z",
"structure_string": "Er2 Re4 Si2 C2\n1.0\n5.813350 -0.011281 0.000000\n-4.484477 3.699275 0.000000\n-0.000000 -0.000000 7.271735\nEr Re Si C\n2 4 2 2\ndirect\n0.542166 0.457834 0.250000 Er\n0.457834 0.542167 0.750000 Er\n0.827070 0.172931 0.060646 Re\n0.172931 0.827071 0.939355 Re\n0.172931 0.827071 0.560646 Re\n0.827070 0.172931 0.439354 Re\n0.264945 0.735056 0.250000 Si\n0.735055 0.264945 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"formula_full": "Er2 Re4 Si2 C2",
"formula_reduced": "ErRe2SiC",
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"spacegroup": 63
},
{
"id": "jvasp-100842",
"created_at": "2022-09-04T14:36:57.786974Z",
"updated_at": "2022-09-04T14:36:57.787001Z",
"structure_string": "Er3 S3 O1 F1\n1.0\n3.684377 -0.002672 -10.101679\n-0.117510 3.682504 -10.101679\n0.002590 0.002672 10.752606\nEr S O F\n3 3 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.686329 0.686328 -0.000000 Er\n0.313672 0.313671 -0.000000 Er\n0.500000 0.500000 -0.000000 S\n0.871224 0.871223 -0.000000 S\n0.128776 0.128776 -0.000000 S\n0.250000 0.749999 0.499999 O\n0.750001 0.250000 0.500000 F\n",
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],
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"volume": 146.08414740248253,
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"formula_full": "Er3 S3 O1 F1",
"formula_reduced": "Er3S3OF",
"formula_anonymous": "ABC3D3",
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"spacegroup": 119
}
]
}