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{
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{
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{
"id": "mp-1218252",
"created_at": "2022-09-04T14:39:47.133876Z",
"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
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"formula_full": "Sr2 La2 Mn2 Fe2 O12",
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{
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{
"id": "mp-21598",
"created_at": "2022-09-04T14:39:13.057062Z",
"structure_string": "Si8 Ni16 As8\n1.0\n5.136201 0.000000 0.000000\n0.000000 6.008896 0.000000\n0.000000 0.000000 13.888477\nSi Ni As\n8 16 8\ndirect\n0.819950 0.932524 0.057193 Si\n0.819950 0.432524 0.442807 Si\n0.319950 0.567476 0.057193 Si\n0.680050 0.932524 0.557193 Si\n0.180050 0.067476 0.942807 Si\n0.180050 0.567476 0.557193 Si\n0.680050 0.432524 0.942807 Si\n0.319950 0.067476 0.442807 Si\n0.015955 0.695326 0.165827 Ni\n0.484045 0.195326 0.834173 Ni\n0.515955 0.304674 0.334173 Ni\n0.990250 0.806822 0.443750 Ni\n0.015955 0.195326 0.334173 Ni\n0.515955 0.804674 0.165827 Ni\n0.484045 0.695326 0.665827 Ni\n0.984045 0.304674 0.834173 Ni\n0.009750 0.193178 0.556250 Ni\n0.990250 0.306822 0.056250 Ni\n0.490250 0.693178 0.443750 Ni\n0.509750 0.806822 0.943750 Ni\n0.490250 0.193178 0.056250 Ni\n0.009750 0.693178 0.943750 Ni\n0.509750 0.306822 0.556250 Ni\n0.984045 0.804674 0.665827 Ni\n0.683808 0.930095 0.316808 As\n0.183808 0.069905 0.183192 As\n0.816192 0.430095 0.683192 As\n0.316192 0.569905 0.816808 As\n0.316192 0.069905 0.683192 As\n0.816192 0.930095 0.816808 As\n0.183808 0.569905 0.316808 As\n0.683808 0.430095 0.183192 As\n",
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"density": 6.830418788262914,
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"formula_full": "Si8 Ni16 As8",
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{
"id": "mp-1233179",
"created_at": "2022-09-04T14:39:13.524046Z",
"structure_string": "Ho2 Mg1 Ag2 W4 O16\n1.0\n0.144300 -0.013070 -7.352264\n-3.935605 -5.881473 3.061001\n-3.922355 5.903920 3.144626\nHo Mg Ag W O\n2 1 2 4 16\ndirect\n0.016103 0.719507 0.272321 Ho\n0.007002 0.260239 0.744361 Ho\n0.490298 0.161283 0.422136 Mg\n0.548946 0.758358 0.656061 Ag\n0.486084 0.432461 0.225032 Ag\n0.001431 0.236348 0.251512 W\n0.005743 0.742359 0.767354 W\n0.512650 0.848113 0.145396 W\n0.494859 0.137973 0.859038 W\n0.805138 0.371166 0.132356 O\n0.206080 0.614203 0.880945 O\n0.207654 0.855595 0.633475 O\n0.801041 0.130902 0.383157 O\n0.691294 0.724794 0.198349 O\n0.354685 0.288729 0.824087 O\n0.367733 0.845114 0.303540 O\n0.657605 0.181085 0.707740 O\n0.915647 0.707265 0.951418 O\n0.101205 0.289428 0.068421 O\n0.152199 0.088344 0.332559 O\n0.908208 0.923877 0.698116 O\n0.673496 0.985948 0.996362 O\n0.344479 0.006793 0.022114 O\n0.771067 0.487705 0.541251 O\n0.201573 0.479199 0.473970 O\n",
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{
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"structure_string": "Mg2 V2 Co2 S8\n1.0\n6.215123 -0.000098 3.588275\n2.051108 5.782390 3.623792\n0.029822 0.064602 7.124904\nMg V Co S\n2 2 2 8\ndirect\n0.875336 0.874632 0.874659 Mg\n0.124658 0.125371 0.125348 Mg\n0.500000 0.500005 0.999993 V\n0.499999 0.999991 0.500014 V\n0.500002 0.500003 0.499993 Co\n0.000001 0.499997 0.500004 Co\n0.752301 0.728762 0.728768 S\n0.259890 0.279507 0.700707 S\n0.259899 0.700687 0.279502 S\n0.709824 0.271236 0.271219 S\n0.740092 0.299318 0.720486 S\n0.290173 0.728758 0.728776 S\n0.247705 0.271232 0.271240 S\n0.740123 0.720496 0.299291 S\n",
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{
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{
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{
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"structure_string": "Ho2 Cu2 Sb4\n1.0\n4.316965 0.000000 0.000000\n0.000000 4.316965 0.000000\n0.000000 0.000000 9.752632\nHo Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.749717 Ho\n0.500000 0.000000 0.250283 Ho\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.337001 Sb\n0.500000 0.000000 0.662999 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Er3 P6 Pd20\n1.0\n0.000000 6.134138 6.134138\n6.134138 0.000000 6.134138\n6.134138 6.134138 0.000000\nEr P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.736710 0.263290 0.263290 P\n0.736710 0.736710 0.263290 P\n0.736710 0.263290 0.736710 P\n0.263290 0.736710 0.263290 P\n0.263290 0.736710 0.736710 P\n0.263290 0.263290 0.736710 P\n0.345165 0.000000 0.000000 Pd\n0.000000 0.654835 0.345165 Pd\n0.345165 0.000000 0.654835 Pd\n0.000000 0.654835 0.000000 Pd\n0.654835 0.345165 0.000000 Pd\n0.615873 0.615873 0.152380 Pd\n0.384127 0.847620 0.384127 Pd\n0.152380 0.615873 0.615873 Pd\n0.654835 0.000000 0.345165 Pd\n0.000000 0.345165 0.654835 Pd\n0.654835 0.000000 0.000000 Pd\n0.000000 0.000000 0.345165 Pd\n0.615873 0.152380 0.615873 Pd\n0.345165 0.654835 0.000000 Pd\n0.384127 0.384127 0.384127 Pd\n0.615873 0.615873 0.615873 Pd\n0.384127 0.384127 0.847620 Pd\n0.000000 0.000000 0.654835 Pd\n0.847620 0.384127 0.384127 Pd\n0.000000 0.345165 0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Er-P-Pd",
"density": 10.129643109210107,
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"formula_full": "Er3 P6 Pd20",
"formula_reduced": "Er3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
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"updated_at": "2021-11-28T01:34:34.957000Z",
"spacegroup": 225
},
{
"id": "mp-1203501",
"created_at": "2022-09-04T14:39:31.821862Z",
"structure_string": "Yb8 H8 S8 O40\n1.0\n8.071546 0.000000 0.000000\n0.000000 11.257109 0.000000\n-7.587534 0.000000 8.275161\nYb H S O\n8 8 8 40\ndirect\n0.214427 0.061466 0.371120 Yb\n0.214427 0.438534 0.871120 Yb\n0.785573 0.938534 0.628880 Yb\n0.785573 0.561466 0.128880 Yb\n0.730015 0.072669 0.913539 Yb\n0.730015 0.427331 0.413539 Yb\n0.269985 0.927331 0.086461 Yb\n0.269985 0.572669 0.586461 Yb\n0.972890 0.876882 0.131872 H\n0.972890 0.623118 0.631872 H\n0.027110 0.123118 0.868128 H\n0.027110 0.376882 0.368128 H\n0.541382 0.091008 0.353188 H\n0.541382 0.408992 0.853188 H\n0.458618 0.908992 0.646812 H\n0.458618 0.591008 0.146812 H\n0.590421 0.306761 0.632956 S\n0.590421 0.193239 0.132956 S\n0.409579 0.693239 0.367044 S\n0.409579 0.806761 0.867044 S\n0.133853 0.171936 0.634095 S\n0.133853 0.328064 0.134095 S\n0.866147 0.828064 0.365905 S\n0.866147 0.671936 0.865905 S\n0.958629 0.093928 0.601847 O\n0.958629 0.406072 0.101847 O\n0.041371 0.906072 0.398153 O\n0.041371 0.593928 0.898153 O\n0.353983 0.126060 0.780888 O\n0.353983 0.373940 0.280888 O\n0.646017 0.873940 0.219112 O\n0.646017 0.626060 0.719112 O\n0.122810 0.168832 0.497484 O\n0.122810 0.331168 0.997484 O\n0.877190 0.831168 0.502516 O\n0.877190 0.668832 0.002516 O\n0.096512 0.296305 0.658890 O\n0.096512 0.203695 0.158890 O\n0.903488 0.703695 0.341110 O\n0.903488 0.796305 0.841110 O\n0.411580 0.395421 0.574032 O\n0.411580 0.104579 0.074032 O\n0.588420 0.604579 0.425968 O\n0.588420 0.895421 0.925968 O\n0.764517 0.370919 0.647003 O\n0.764517 0.129081 0.147003 O\n0.235483 0.629081 0.352997 O\n0.235483 0.870919 0.852997 O\n0.500518 0.207663 0.517934 O\n0.500518 0.292337 0.017934 O\n0.499482 0.792337 0.482066 O\n0.499482 0.707663 0.982066 O\n0.679774 0.262046 0.791188 O\n0.679774 0.237954 0.291188 O\n0.320226 0.737954 0.208812 O\n0.320226 0.762046 0.708812 O\n0.030918 0.953616 0.132536 O\n0.030918 0.546384 0.632536 O\n0.969082 0.046384 0.867464 O\n0.969082 0.453616 0.367464 O\n0.483871 0.014455 0.354133 O\n0.483871 0.485545 0.854133 O\n0.516129 0.985545 0.645867 O\n0.516129 0.514455 0.145867 O\n",
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"elements": [
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],
"chemical_system": "H-O-S-Yb",
"density": 5.0548931647341355,
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"formula_full": "Yb8 H8 S8 O40",
"formula_reduced": "YbHSO5",
"formula_anonymous": "ABCD5",
"energy": -408.15855393,
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"formation_energy": null,
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"energy_uncorrected": -380.67855393,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.3476484,
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"updated_at": "2021-11-28T01:34:34.954000Z",
"spacegroup": 14
}
]
}