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{
"id": "jvasp-102204",
"created_at": "2022-09-04T14:36:33.479092Z",
"updated_at": "2022-09-04T14:36:33.479112Z",
"structure_string": "La2 Mn3 Fe1 Si4\n1.0\n4.023278 0.000000 -0.000000\n0.000000 4.023278 0.000000\n0.000000 0.000000 10.553928\nLa Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.752789 La\n0.000000 0.500000 0.247211 La\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.885145 Si\n0.500000 0.000000 0.379053 Si\n0.500000 0.000000 0.114855 Si\n0.000000 0.500000 0.620947 Si\n",
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{
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"structure_string": "Fe10 Si6\n1.0\n3.307115 -5.728092 0.000000\n3.307115 5.728092 0.000000\n0.000000 0.000000 4.682090\nFe Si\n10 6\ndirect\n0.236884 0.000000 0.250000 Fe\n0.763117 0.000001 0.750000 Fe\n0.236884 0.236884 0.750000 Fe\n0.000000 0.236884 0.250000 Fe\n0.763117 0.763117 0.250000 Fe\n0.000001 0.763117 0.750000 Fe\n0.333334 0.666668 0.500000 Fe\n0.666668 0.333334 0.000000 Fe\n0.666668 0.333334 0.500000 Fe\n0.333334 0.666668 0.000000 Fe\n0.000001 0.604469 0.250000 Si\n0.604470 0.604470 0.750000 Si\n0.395531 0.000000 0.750000 Si\n0.604469 0.000001 0.250000 Si\n0.395531 0.395531 0.250000 Si\n0.000000 0.395531 0.750000 Si\n",
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{
"id": "jvasp-23535",
"created_at": "2022-09-04T14:37:39.330345Z",
"updated_at": "2022-09-04T14:37:39.330369Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n3.526872 0.000000 -0.613309\n-0.106652 3.525259 -0.613309\n-0.006854 -0.007065 10.407994\nCe Ni B N\n3 2 2 3\ndirect\n0.626516 0.626515 0.253031 Ce\n0.373485 0.373484 0.746968 Ce\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500000 Ni\n0.750000 0.249999 0.500000 Ni\n0.808549 0.808548 0.617096 B\n0.191452 0.191451 0.382904 B\n0.880971 0.880969 0.761940 N\n0.500000 0.500000 -0.000000 N\n0.119030 0.119030 0.238060 N\n",
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"density_atomic": 0.07729560906194036,
"volume": 129.3734549912992,
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"formula_full": "Ce3 Ni2 B2 N3",
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"formula_anonymous": "A2B2C3D3",
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"spacegroup": 139
},
{
"id": "jvasp-107084",
"created_at": "2022-09-04T14:36:56.834169Z",
"updated_at": "2022-09-04T14:36:56.834195Z",
"structure_string": "Y2 B2 C2\n1.0\n3.014400 0.000000 0.000000\n-1.507200 2.610546 0.000000\n-0.000000 -0.000000 8.124000\nY B C\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333334 0.666668 0.750000 B\n0.666667 0.333334 0.250000 B\n0.333334 0.666668 0.250000 C\n0.666667 0.333334 0.750000 C\n",
"nsites": 6,
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},
{
"id": "jvasp-91366",
"created_at": "2022-09-04T14:36:02.443373Z",
"updated_at": "2022-09-04T14:36:02.443400Z",
"structure_string": "Ta4 Fe2 O12\n1.0\n4.755640 0.000000 0.000000\n0.000000 4.755640 0.000000\n0.000000 0.000000 8.839144\nTa Fe O\n4 2 12\ndirect\n0.000000 0.000000 0.327838 Ta\n0.000000 0.000000 0.672162 Ta\n0.500001 0.500001 0.172162 Ta\n0.500001 0.500001 0.827837 Ta\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500001 0.500000 Fe\n0.798304 0.201695 0.163862 O\n0.201695 0.798304 0.163862 O\n0.701695 0.701695 0.336138 O\n0.698235 0.698235 0.000000 O\n0.298304 0.298304 0.336138 O\n0.298304 0.298304 0.663861 O\n0.701695 0.701695 0.663861 O\n0.301766 0.301766 0.000000 O\n0.198234 0.801765 0.500000 O\n0.801765 0.198234 0.500000 O\n0.201695 0.798304 0.836137 O\n0.798304 0.201695 0.836137 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ta4 Fe2 O12",
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"spacegroup": 136
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{
"id": "jvasp-93774",
"created_at": "2022-09-04T14:35:57.235984Z",
"updated_at": "2022-09-04T14:35:57.236003Z",
"structure_string": "U1 Ir1 Pt4\n1.0\n-3.729959 -3.729959 0.000000\n-3.729959 -0.000000 -3.729959\n0.000000 -3.729959 -3.729959\nU Ir Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.750000 0.750000 Ir\n0.873995 0.375335 0.375335 Pt\n0.375335 0.873995 0.375335 Pt\n0.375335 0.375335 0.873995 Pt\n0.375335 0.375335 0.375335 Pt\n",
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"elements": [
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"Ir",
"Pt"
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"density_atomic": 0.057810813487303575,
"volume": 103.78681146422065,
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"formula_full": "U1 Ir1 Pt4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-119043",
"created_at": "2022-09-04T14:38:48.437312Z",
"updated_at": "2022-09-04T14:38:48.437322Z",
"structure_string": "Ce6 Ir18\n1.0\n5.340406 -0.000000 0.000000\n-2.670204 4.624927 0.000000\n0.000000 0.000000 17.708889\nCe Ir\n6 18\ndirect\n0.333334 0.666667 0.957779 Ce\n0.666667 0.333334 0.042221 Ce\n0.666667 0.333334 0.457779 Ce\n0.333334 0.666667 0.542221 Ce\n0.333334 0.666667 0.750000 Ce\n0.666667 0.333334 0.250000 Ce\n0.000000 0.000000 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n0.666667 0.333334 0.750000 Ir\n0.333334 0.666667 0.250000 Ir\n0.664610 0.832305 0.126258 Ir\n0.167696 0.335392 0.126258 Ir\n0.167696 0.832305 0.126258 Ir\n0.335392 0.167695 0.873742 Ir\n0.335392 0.167695 0.626258 Ir\n0.832305 0.167695 0.873742 Ir\n0.000000 0.000000 0.500000 Ir\n0.832306 0.664609 0.626258 Ir\n0.832305 0.167695 0.626258 Ir\n0.664610 0.832305 0.373742 Ir\n0.167696 0.335392 0.373742 Ir\n0.167696 0.832305 0.373742 Ir\n0.832306 0.664609 0.873742 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 24,
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"elements": [
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"density": 16.327055794321936,
"density_atomic": 0.05487073385005666,
"volume": 437.39163513985363,
"volume_molar": 10.975141641911504,
"formula_full": "Ce6 Ir18",
"formula_reduced": "CeIr3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-101151",
"created_at": "2022-09-04T14:36:40.040876Z",
"updated_at": "2022-09-04T14:36:40.040902Z",
"structure_string": "Mn1 Fe4\n1.0\n10.064481 0.003193 1.621962\n9.803933 2.277686 0.807846\n-0.000555 0.004847 2.429808\nMn Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.400775 0.400777 0.599225 Fe\n0.800411 0.800412 0.199589 Fe\n0.199586 0.199589 0.800414 Fe\n0.599223 0.599224 0.400778 Fe\n",
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"spacegroup": 69
},
{
"id": "jvasp-97594",
"created_at": "2022-09-04T14:36:06.981690Z",
"updated_at": "2022-09-04T14:36:06.981714Z",
"structure_string": "Pr2 Co18 Si8\n1.0\n6.756101 -0.000000 -3.786674\n-2.122363 6.414084 -3.786674\n0.000141 0.000196 7.920633\nPr Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500000 Pr\n0.750000 0.750000 0.500001 Pr\n0.809205 0.050450 0.359655 Co\n0.199893 0.070819 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.309205 0.809205 0.359655 Co\n0.550449 0.309205 0.359655 Co\n0.800107 0.929180 0.000001 Co\n0.429181 0.300107 0.000000 Co\n0.570819 0.699892 0.000000 Co\n0.300107 0.570819 0.000000 Co\n0.699893 0.429180 0.000000 Co\n0.070820 0.800107 0.000000 Co\n0.929181 0.199893 0.000000 Co\n0.050449 0.550449 0.359655 Co\n0.690795 0.190795 0.640346 Co\n0.949551 0.449551 0.640346 Co\n0.449551 0.690795 0.640346 Co\n0.190795 0.949551 0.640346 Co\n0.047507 0.209431 0.756938 Si\n0.209431 0.709431 0.756938 Si\n0.452493 0.952493 0.243063 Si\n0.290569 0.452493 0.243063 Si\n0.952493 0.790569 0.243063 Si\n0.709431 0.547507 0.756938 Si\n0.547507 0.047507 0.756938 Si\n0.790569 0.290569 0.243063 Si\n",
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{
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"created_at": "2022-09-04T14:37:15.760508Z",
"updated_at": "2022-09-04T14:37:15.760526Z",
"structure_string": "Mn12 P4\n1.0\n4.192648 0.000000 1.488462\n2.096326 6.304891 0.744223\n-0.013036 0.000009 6.685801\nMn P\n12 4\ndirect\n0.341367 0.676073 0.616780 Mn\n0.041854 0.616780 0.323927 Mn\n0.982561 0.383220 0.676072 Mn\n0.634220 0.323927 0.383219 Mn\n0.930553 0.047184 0.607349 Mn\n0.462097 0.607350 0.952815 Mn\n0.022263 0.392650 0.047184 Mn\n0.585088 0.952816 0.392650 Mn\n0.132261 0.976879 0.186976 Mn\n0.680764 0.186977 0.023121 Mn\n0.890862 0.813023 0.976878 Mn\n0.296115 0.023121 0.813023 Mn\n0.203271 0.250347 0.330723 P\n0.466005 0.330723 0.749652 P\n0.546382 0.669277 0.250347 P\n0.784342 0.749653 0.669276 P\n",
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{
"id": "jvasp-12568",
"created_at": "2022-09-04T14:36:48.349694Z",
"updated_at": "2022-09-04T14:36:48.349714Z",
"structure_string": "Sm1 H3 C3 O6\n1.0\n5.632428 -0.001978 -2.688223\n-4.261174 3.683293 -2.688223\n-0.000737 -0.001978 6.241057\nSm H C O\n1 3 3 6\ndirect\n0.836498 0.836497 0.836499 Sm\n0.987569 0.471528 0.471529 H\n0.471528 0.471528 0.987570 H\n0.471528 0.987569 0.471529 H\n0.228316 0.688903 0.228316 C\n0.688903 0.228316 0.228316 C\n0.228316 0.228316 0.688904 C\n0.501129 0.247533 0.247534 O\n0.951926 0.554052 0.951927 O\n0.951926 0.951925 0.554054 O\n0.247533 0.501129 0.247534 O\n0.247533 0.247533 0.501129 O\n0.554053 0.951925 0.951927 O\n",
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{
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"created_at": "2022-09-04T14:36:48.030578Z",
"updated_at": "2022-09-04T14:36:48.030610Z",
"structure_string": "Li2 Ru2 N4\n1.0\n3.275313 -0.000000 -4.467801\n-3.275312 3.275312 -0.000000\n-0.000000 0.000000 8.935601\nLi Ru N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.750000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 0.960169 0.125000 N\n0.500000 0.039830 0.625000 N\n0.579659 0.539830 0.414830 N\n0.420340 0.460169 0.835169 N\n",
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"formula_full": "Li2 Ru2 N4",
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"spacegroup": 122
}
]
}