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{
"id": "jvasp-116963",
"created_at": "2022-09-04T14:38:47.717465Z",
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"structure_string": "Ca1 Mn28\n1.0\n7.054808 -0.000000 -2.494251\n-3.527404 6.109643 -2.494251\n-0.000000 -0.000000 7.482754\nCa Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Ca\n0.621422 0.621421 0.821240 Mn\n0.199819 0.000000 0.378579 Mn\n0.000000 0.199819 0.378579 Mn\n0.800181 0.800180 0.178760 Mn\n0.800181 0.178759 0.800181 Mn\n0.000000 0.378579 0.199819 Mn\n0.199819 0.378579 0.000000 Mn\n0.378579 0.000000 0.199819 Mn\n0.178760 0.800180 0.800181 Mn\n0.378579 0.199819 0.000000 Mn\n0.605849 0.287517 0.605848 Mn\n0.287518 0.605848 0.605848 Mn\n0.821241 0.621421 0.621421 Mn\n0.605849 0.605848 0.287518 Mn\n0.000000 0.681669 0.394151 Mn\n0.318331 0.318331 0.712482 Mn\n0.318331 0.712482 0.318331 Mn\n0.000000 0.394151 0.681669 Mn\n0.681669 0.394151 0.000000 Mn\n0.394152 0.000000 0.681669 Mn\n0.712483 0.318331 0.318331 Mn\n0.394152 0.681669 0.000000 Mn\n0.378004 0.378003 0.378003 Mn\n0.000000 0.000000 0.621996 Mn\n0.000000 0.621996 0.000000 Mn\n0.621997 0.000000 0.000000 Mn\n0.681669 0.000000 0.394151 Mn\n0.621422 0.821240 0.621421 Mn\n",
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{
"id": "jvasp-116961",
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"structure_string": "Na12 Sb4 Se12\n1.0\n8.977083 -0.000000 0.000000\n0.000000 8.977083 0.000000\n-0.000000 -0.000000 8.977083\nNa Sb Se\n12 4 12\ndirect\n0.918169 0.418169 0.081831 Na\n0.418169 0.081831 0.918169 Na\n0.081831 0.918169 0.418169 Na\n0.581831 0.581831 0.581831 Na\n0.176216 0.676216 0.823783 Na\n0.676216 0.823783 0.176216 Na\n0.823783 0.176216 0.676216 Na\n0.323784 0.323784 0.323784 Na\n0.685949 0.185950 0.314050 Na\n0.185950 0.314050 0.685949 Na\n0.314050 0.685949 0.185950 Na\n0.814050 0.814050 0.814050 Na\n0.039119 0.039119 0.039119 Sb\n0.539119 0.460881 0.960881 Sb\n0.960881 0.539119 0.460881 Sb\n0.460881 0.960881 0.539119 Sb\n0.997916 0.759471 0.115852 Se\n0.884148 0.497916 0.740528 Se\n0.259471 0.384148 0.002084 Se\n0.497916 0.740528 0.884148 Se\n0.384148 0.002084 0.259471 Se\n0.759471 0.115852 0.997916 Se\n0.002084 0.259471 0.384148 Se\n0.115852 0.997916 0.759471 Se\n0.740528 0.884148 0.497916 Se\n0.502084 0.240529 0.615852 Se\n0.615852 0.502084 0.240529 Se\n0.240529 0.615852 0.502084 Se\n",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
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{
"id": "jvasp-11696",
"created_at": "2022-09-04T14:38:12.283456Z",
"updated_at": "2022-09-04T14:38:12.283474Z",
"structure_string": "K3 Cr1 O8\n1.0\n5.596339 0.005226 -2.368556\n-3.140446 5.027084 -1.339816\n0.003265 -0.005226 6.076928\nK Cr O\n3 1 8\ndirect\n0.499999 0.250000 0.749999 K\n0.499999 0.750000 0.249999 K\n-0.000001 0.499999 0.499999 K\n0.000000 0.000000 0.000000 Cr\n0.585472 0.807504 0.807503 O\n-0.000001 0.192494 0.777968 O\n-0.000001 0.777968 0.192494 O\n0.414526 0.222031 0.222031 O\n0.268436 0.317727 0.317727 O\n-0.000002 0.682271 0.950708 O\n-0.000002 0.950708 0.682271 O\n0.731563 0.049291 0.049290 O\n",
"nsites": 12,
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"volume": 171.02436345152128,
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"formula_full": "K3 Cr1 O8",
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"formula_anonymous": "AB3C8",
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"spacegroup": 121
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{
"id": "jvasp-116959",
"created_at": "2022-09-04T14:38:44.730266Z",
"updated_at": "2022-09-04T14:38:44.730289Z",
"structure_string": "Ce6 Mg23 P1\n1.0\n8.804424 0.000000 5.083237\n2.934808 8.300891 5.083237\n-0.000000 -0.000000 10.166473\nCe Mg P\n6 23 1\ndirect\n0.800538 0.800538 0.199462 Ce\n0.199462 0.800538 0.199462 Ce\n0.800538 0.199462 0.199462 Ce\n0.199462 0.199462 0.800538 Ce\n0.800538 0.199462 0.800539 Ce\n0.199462 0.800538 0.800538 Ce\n0.378992 0.863023 0.378993 Mg\n0.863022 0.378992 0.378993 Mg\n0.378992 0.378992 0.378993 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.378992 0.378992 0.863023 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.621007 0.621008 0.621008 Mg\n0.621007 0.621008 0.136978 Mg\n0.621007 0.136977 0.621008 Mg\n0.500000 0.500000 0.500000 Mg\n0.169878 0.169878 0.169878 Mg\n0.490366 0.169878 0.169879 Mg\n0.169878 0.490366 0.169878 Mg\n0.169878 0.169878 0.490366 Mg\n0.830122 0.830122 0.830122 Mg\n0.509634 0.830122 0.830122 Mg\n0.830121 0.509634 0.830122 Mg\n0.830122 0.830122 0.509634 Mg\n0.136977 0.621008 0.621008 Mg\n0.000000 0.000000 0.000000 P\n",
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},
{
"id": "jvasp-116958",
"created_at": "2022-09-04T14:38:47.461783Z",
"updated_at": "2022-09-04T14:38:47.461799Z",
"structure_string": "Cu6 C4 O16\n1.0\n5.592391 -0.000000 0.000000\n0.000000 4.935289 0.394296\n-0.000000 -0.068358 10.538568\nCu C O\n6 4 16\ndirect\n0.500000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.004702 0.758046 0.583694 Cu\n0.504702 0.241953 0.916306 Cu\n0.995297 0.241953 0.416306 Cu\n0.495297 0.758047 0.083694 Cu\n0.687385 0.675130 0.318838 C\n0.187385 0.324870 0.181162 C\n0.812615 0.675129 0.818839 C\n0.312615 0.324870 0.681162 C\n0.725516 0.535143 0.916921 O\n0.295702 0.410938 0.793153 O\n0.795701 0.589062 0.706848 O\n0.774484 0.535143 0.416921 O\n0.274484 0.464857 0.083079 O\n0.225516 0.464856 0.583079 O\n0.580676 0.903204 0.333821 O\n0.683699 0.061296 0.044732 O\n0.419324 0.096796 0.666179 O\n0.919324 0.903204 0.833821 O\n0.183700 0.938704 0.455269 O\n0.204298 0.410938 0.293153 O\n0.816300 0.061296 0.544732 O\n0.316300 0.938703 0.955269 O\n0.080676 0.096796 0.166179 O\n0.704298 0.589062 0.206848 O\n",
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{
"id": "jvasp-116956",
"created_at": "2022-09-04T14:38:48.346018Z",
"updated_at": "2022-09-04T14:38:48.346038Z",
"structure_string": "Nd2 Fe15 Co2 H3\n1.0\n6.328654 0.010050 0.693674\n0.622885 6.297934 0.693674\n0.011075 0.010050 6.366547\nNd Fe Co H\n2 15 2 3\ndirect\n0.654788 0.654789 0.654789 Nd\n0.345210 0.345210 0.345210 Nd\n0.662457 0.149932 0.662458 Fe\n0.149931 0.662458 0.662458 Fe\n0.662457 0.662458 0.149931 Fe\n0.337541 0.850067 0.337541 Fe\n0.850067 0.337542 0.337541 Fe\n0.337541 0.337542 0.850068 Fe\n0.717186 0.000000 0.282813 Fe\n0.282813 0.717186 -0.000001 Fe\n0.282813 0.000000 0.717187 Fe\n-0.000001 0.717186 0.282813 Fe\n0.717186 0.282813 -0.000001 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000001 0.282813 0.717187 Fe\n0.905266 0.905268 0.905268 Co\n0.094731 0.094732 0.094732 Co\n-0.000001 0.500000 0.500000 H\n0.499999 0.500000 -0.000001 H\n0.499999 0.000000 0.500000 H\n",
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{
"id": "jvasp-116955",
"created_at": "2022-09-04T14:38:44.566974Z",
"updated_at": "2022-09-04T14:38:44.567025Z",
"structure_string": "K4 Ge12 As12\n1.0\n3.890139 0.000000 0.000000\n0.000000 9.954508 0.000000\n-0.000000 -0.000000 18.758821\nK Ge As\n4 12 12\ndirect\n0.250000 0.227786 0.543018 K\n0.250000 0.727786 0.956982 K\n0.750000 0.772214 0.456982 K\n0.750000 0.272214 0.043018 K\n0.750000 0.984878 0.869477 Ge\n0.750000 0.484878 0.630523 Ge\n0.250000 0.515122 0.369477 Ge\n0.750000 0.100475 0.744323 Ge\n0.750000 0.600475 0.755677 Ge\n0.250000 0.015122 0.130523 Ge\n0.250000 0.399525 0.244323 Ge\n0.750000 0.177039 0.347010 Ge\n0.750000 0.677039 0.152990 Ge\n0.250000 0.822961 0.652990 Ge\n0.250000 0.322961 0.847010 Ge\n0.250000 0.899525 0.255677 Ge\n0.250000 0.757063 0.779607 As\n0.250000 0.257063 0.720393 As\n0.750000 0.378731 0.422888 As\n0.750000 0.878731 0.077112 As\n0.250000 0.621269 0.577112 As\n0.750000 0.974474 0.627308 As\n0.750000 0.474473 0.872692 As\n0.250000 0.525527 0.127308 As\n0.250000 0.025527 0.372692 As\n0.750000 0.742938 0.279607 As\n0.250000 0.121269 0.922888 As\n0.750000 0.242937 0.220393 As\n",
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{
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"created_at": "2022-09-04T14:38:45.573659Z",
"updated_at": "2022-09-04T14:38:45.573685Z",
"structure_string": "Rb4 Ga4 H16\n1.0\n5.678481 -0.000000 0.000000\n0.000000 7.420792 0.000000\n-0.000000 -0.000000 9.280672\nRb Ga H\n4 4 16\ndirect\n0.250000 0.333383 0.679665 Rb\n0.250000 0.166617 0.179665 Rb\n0.750000 0.666617 0.320334 Rb\n0.750000 0.833383 0.820334 Rb\n0.250000 0.691350 0.066688 Ga\n0.250000 0.808650 0.566687 Ga\n0.750000 0.308650 0.933312 Ga\n0.750000 0.191350 0.433312 Ga\n0.477728 0.681363 0.581853 H\n0.022272 0.818637 0.081853 H\n0.022272 0.681363 0.581853 H\n0.477728 0.818637 0.081853 H\n0.522272 0.318637 0.418147 H\n0.977728 0.181363 0.918147 H\n0.750000 0.051878 0.301886 H\n0.750000 0.095190 0.586806 H\n0.250000 0.948122 0.698114 H\n0.250000 0.551878 0.198114 H\n0.522272 0.181363 0.918147 H\n0.750000 0.404810 0.086806 H\n0.250000 0.904810 0.413194 H\n0.250000 0.595190 0.913194 H\n0.750000 0.448122 0.801886 H\n0.977728 0.318637 0.418147 H\n",
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{
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"structure_string": "Nd2 Ni12 As7\n1.0\n9.407171 -0.000000 0.000000\n-4.703585 8.146849 0.000000\n0.000000 0.000000 3.904882\nNd Ni As\n2 12 7\ndirect\n0.666667 0.333333 -0.000000 Nd\n0.333334 0.666667 0.500000 Nd\n0.110618 0.206446 0.500000 Ni\n0.793554 0.904171 0.500000 Ni\n0.095829 0.889382 0.500000 Ni\n0.625373 0.576831 0.500000 Ni\n0.423170 0.048543 0.500000 Ni\n0.951457 0.374627 0.500000 Ni\n0.851751 0.721280 -0.000000 Ni\n0.278720 0.130470 -0.000000 Ni\n0.379816 0.437087 -0.000000 Ni\n0.562914 0.942729 -0.000000 Ni\n0.057271 0.620184 -0.000000 Ni\n0.869531 0.148249 -0.000000 Ni\n0.700704 0.102154 0.500000 As\n0.289021 0.888609 -0.000000 As\n0.599590 0.710979 -0.000000 As\n0.111391 0.400410 -0.000000 As\n0.401450 0.299296 0.500000 As\n0.897846 0.598550 0.500000 As\n0.000000 0.000000 0.000000 As\n",
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"structure_string": "Mg2 W2 O8\n1.0\n0.000000 4.707838 -0.028385\n5.726189 0.000000 0.000000\n0.000000 -0.073123 -4.971620\nMg W O\n2 2 8\ndirect\n0.500000 0.330179 0.250000 Mg\n0.500001 0.669821 0.750000 Mg\n0.000000 0.818785 0.250000 W\n0.000001 0.181215 0.750000 W\n0.258130 0.377681 0.900930 O\n0.741871 0.377681 0.599069 O\n0.741871 0.622319 0.099069 O\n0.258130 0.622319 0.400930 O\n0.217078 0.892102 0.934758 O\n0.782924 0.892102 0.565242 O\n0.782923 0.107898 0.065242 O\n0.217078 0.107898 0.434758 O\n",
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{
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"created_at": "2022-09-04T14:38:48.270893Z",
"updated_at": "2022-09-04T14:38:48.270909Z",
"structure_string": "Tb2 Ni12 P7\n1.0\n9.053332 0.000000 0.000000\n-4.526666 7.840415 0.000000\n-0.000000 0.000000 3.701976\nTb Ni P\n2 12 7\ndirect\n0.666666 0.333334 -0.000000 Tb\n0.333333 0.666667 0.500001 Tb\n0.121238 0.214768 0.500001 Ni\n0.785232 0.906471 0.500001 Ni\n0.093529 0.878763 0.500001 Ni\n0.618652 0.569411 0.500001 Ni\n0.430589 0.049242 0.500001 Ni\n0.950758 0.381348 0.500001 Ni\n0.847984 0.725579 -0.000000 Ni\n0.274422 0.122406 -0.000000 Ni\n0.372433 0.433990 -0.000000 Ni\n0.566010 0.938444 -0.000000 Ni\n0.061556 0.627567 -0.000000 Ni\n0.877594 0.152016 -0.000000 Ni\n0.705180 0.109306 0.500001 P\n0.295291 0.888175 -0.000000 P\n0.592884 0.704709 -0.000000 P\n0.111825 0.407116 -0.000000 P\n0.404127 0.294820 0.500001 P\n0.890694 0.595873 0.500001 P\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-116948",
"created_at": "2022-09-04T14:38:45.614986Z",
"updated_at": "2022-09-04T14:38:45.615002Z",
"structure_string": "Er2 Fe12 P7\n1.0\n3.634122 -0.000000 0.000000\n0.000000 7.711258 -4.458406\n0.000000 0.005310 8.907305\nEr Fe P\n2 12 7\ndirect\n-0.000000 0.666668 0.333333 Er\n0.500000 0.333335 0.666667 Er\n0.500000 0.788904 0.883340 Fe\n0.500000 0.094437 0.211110 Fe\n0.500000 0.116670 0.905540 Fe\n0.500000 0.433471 0.384251 Fe\n0.500000 0.950783 0.566528 Fe\n0.500000 0.615747 0.049220 Fe\n-0.000000 0.273728 0.154839 Fe\n-0.000000 0.881112 0.726263 Fe\n-0.000000 0.574183 0.631423 Fe\n-0.000000 0.057248 0.425821 Fe\n-0.000000 0.368584 0.942764 Fe\n-0.000000 0.845146 0.118891 Fe\n0.500000 0.888699 0.289103 P\n-0.000000 0.112560 0.700757 P\n-0.000000 0.299237 0.411793 P\n-0.000000 0.588197 0.887441 P\n0.500000 0.710904 0.599600 P\n0.500000 0.400399 0.111303 P\n0.000000 -0.000008 0.000004 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Er",
"Fe",
"P"
],
"chemical_system": "Er-Fe-P",
"density": 8.12293019445991,
"density_atomic": 0.08410049896828434,
"volume": 249.7012533530799,
"volume_molar": 7.1606480744793775,
"formula_full": "Er2 Fe12 P7",
"formula_reduced": "Er2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 3.874759738095237,
"spacegroup": 174
}
]
}