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{
"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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"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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"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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],
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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-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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],
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"density": 5.07567742689766,
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"volume": 237.2860911513576,
"volume_molar": 10.206930295026185,
"formula_full": "Er2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"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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],
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"volume": 237.89651798752476,
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"formula_full": "Er2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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},
{
"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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],
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"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",
"energy_above_hull": 3.941244616551724,
"spacegroup": 63
},
{
"id": "jvasp-120534",
"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",
"nsites": 22,
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],
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"density": 6.765198232933609,
"density_atomic": 0.08233496212709492,
"volume": 267.20119171294556,
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"formula_full": "Er2 Mn3 Sb3 O14",
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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",
"nsites": 9,
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],
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"density": 8.412736540917962,
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"volume": 164.64241035197054,
"volume_molar": 11.01666411339164,
"formula_full": "Er3 Mn3 Ga2 Si1",
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"formula_anonymous": "AB2C3D3",
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"spacegroup": 189
},
{
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"created_at": "2022-09-04T14:38:28.468838Z",
"updated_at": "2022-09-04T14:38:28.468856Z",
"structure_string": "Er3 Mn3 Ga2 Ge1\n1.0\n6.976110 -0.000000 0.000000\n-3.488055 6.041489 0.000000\n-0.000000 -0.000000 3.970082\nEr Mn Ga Ge\n3 3 2 1\ndirect\n0.000000 0.411705 0.500000 Er\n0.588296 0.588295 0.500000 Er\n0.411705 0.000000 0.500000 Er\n0.000001 0.773177 -0.000000 Mn\n0.226823 0.226823 -0.000000 Mn\n0.773177 0.000000 -0.000000 Mn\n0.333334 0.666667 -0.000000 Ga\n0.666667 0.333333 -0.000000 Ga\n0.000000 0.000000 0.500000 Ge\n",
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],
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"density_atomic": 0.053788040523057294,
"volume": 167.32344053585618,
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"formula_full": "Er3 Mn3 Ga2 Ge1",
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"formula_anonymous": "AB2C3D3",
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},
{
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"created_at": "2022-09-04T14:38:46.519679Z",
"updated_at": "2022-09-04T14:38:46.519731Z",
"structure_string": "Er1 Mn1 Fe1 O4\n1.0\n3.449801 0.067563 7.779129\n1.701770 3.001611 7.779129\n0.113404 0.067563 8.509002\nEr Mn Fe O\n1 1 1 4\ndirect\n-0.004864 -0.004864 -0.004864 Er\n0.210018 0.210018 0.210019 Mn\n0.785081 0.785079 0.785083 Fe\n0.706892 0.706890 0.706894 O\n0.288015 0.288014 0.288016 O\n0.877579 0.877576 0.877581 O\n0.132079 0.132079 0.132079 O\n",
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"formula_full": "Er1 Mn1 Fe1 O4",
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"spacegroup": 160
},
{
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"created_at": "2022-09-04T14:38:45.868249Z",
"updated_at": "2022-09-04T14:38:45.868270Z",
"structure_string": "Er4 Mg2 Ti2 O12\n1.0\n5.589257 0.000000 0.000000\n-0.000000 4.347622 2.964429\n-0.000000 0.012153 9.233454\nEr Mg Ti O\n4 2 2 12\ndirect\n0.069158 0.728640 0.752050 Er\n0.930843 0.271359 0.247950 Er\n0.569158 0.271358 0.747950 Er\n0.430842 0.728641 0.252050 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.499999 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.687579 0.360158 0.442467 O\n0.312421 0.639841 0.557533 O\n0.701961 0.752413 0.064066 O\n0.298040 0.247586 0.935934 O\n0.201961 0.247586 0.435934 O\n0.545161 0.125166 0.256139 O\n0.045161 0.874833 0.243862 O\n0.954840 0.125166 0.756138 O\n0.812422 0.360157 0.942467 O\n0.454840 0.874833 0.743861 O\n0.798040 0.752413 0.564066 O\n0.187579 0.639842 0.057533 O\n",
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],
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"formula_full": "Er4 Mg2 Ti2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-112370",
"created_at": "2022-09-04T14:38:39.443994Z",
"updated_at": "2022-09-04T14:38:39.444013Z",
"structure_string": "Er2 Lu2 B8 Ru4\n1.0\n5.259727 -0.000000 0.000000\n0.000000 5.845892 0.000000\n-0.000000 0.000000 6.321277\nEr Lu B Ru\n2 2 8 4\ndirect\n0.500000 0.489553 0.586646 Er\n0.500000 0.989553 0.413354 Er\n-0.000000 0.511195 0.914522 Lu\n-0.000000 0.011195 0.085478 Lu\n0.666433 0.131841 0.787185 B\n0.333568 0.631841 0.212816 B\n0.164748 0.867180 0.716110 B\n0.835253 0.367180 0.283891 B\n0.835253 0.867180 0.716110 B\n0.164748 0.367180 0.283891 B\n0.333568 0.131841 0.787185 B\n0.666433 0.631841 0.212816 B\n0.500000 0.316238 0.066610 Ru\n0.500000 0.816238 0.933390 Ru\n-0.000000 0.684969 0.432083 Ru\n-0.000000 0.184970 0.567918 Ru\n",
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],
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"volume": 194.36533560166,
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"formula_full": "Er2 Lu2 B8 Ru4",
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}
]
}