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{
"id": "mp-1200096",
"created_at": "2022-09-04T14:40:41.497947Z",
"structure_string": "Sm4 Co34\n1.0\n0.000000 0.000000 -8.076473\n-4.164852 -7.209554 0.000000\n-4.164852 7.209554 0.000000\nSm Co\n4 34\ndirect\n0.750000 0.999927 0.000073 Sm\n0.250000 0.000073 0.999927 Sm\n0.250000 0.666596 0.333404 Sm\n0.750000 0.333404 0.666596 Sm\n0.607225 0.666759 0.333241 Co\n0.392775 0.333241 0.666759 Co\n0.107225 0.333241 0.666759 Co\n0.892775 0.666759 0.333241 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.670852 0.051160 Co\n0.750000 0.380717 0.329372 Co\n0.750000 0.948087 0.619052 Co\n0.750000 0.380948 0.051913 Co\n0.750000 0.948840 0.329148 Co\n0.750000 0.670628 0.619283 Co\n0.250000 0.329148 0.948840 Co\n0.250000 0.619283 0.670628 Co\n0.250000 0.051913 0.380948 Co\n0.250000 0.619052 0.948087 Co\n0.250000 0.051160 0.670852 Co\n0.250000 0.329372 0.380717 Co\n0.478925 0.832787 0.665706 Co\n0.478988 0.832764 0.167236 Co\n0.478925 0.334294 0.167213 Co\n0.521075 0.167213 0.334294 Co\n0.521012 0.167236 0.832764 Co\n0.521075 0.665706 0.832787 Co\n0.978925 0.167213 0.334294 Co\n0.978988 0.167236 0.832764 Co\n0.978925 0.665706 0.832787 Co\n0.021075 0.832787 0.665706 Co\n0.021012 0.832764 0.167236 Co\n0.021075 0.334294 0.167213 Co\n",
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{
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"created_at": "2022-09-04T14:40:41.499401Z",
"structure_string": "Na1 Mg14 Cu1\n1.0\n6.387285 0.000000 -0.000000\n-3.193642 5.531550 0.000000\n-0.000000 0.000000 10.071906\nNa Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Na\n0.162060 0.831029 0.125000 Mg\n0.170412 0.835205 0.625000 Mg\n0.668971 0.337940 0.125000 Mg\n0.664795 0.329588 0.625000 Mg\n0.668971 0.831029 0.125000 Mg\n0.664795 0.835205 0.625000 Mg\n0.330266 0.169734 0.361587 Mg\n0.330266 0.169734 0.888413 Mg\n0.330266 0.660533 0.361587 Mg\n0.330266 0.660533 0.888413 Mg\n0.839467 0.169734 0.361587 Mg\n0.839467 0.169734 0.888413 Mg\n0.833333 0.666667 0.378507 Mg\n0.833333 0.666667 0.871493 Mg\n0.166667 0.333333 0.125000 Cu\n",
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{
"id": "mp-1094089",
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"structure_string": "Ni1 S2\n1.0\n-1.567869 1.567869 4.669989\n1.567869 -1.567869 4.669989\n1.567869 1.567869 -4.669989\nNi S\n1 2\ndirect\n0.500000 0.500000 0.000000 Ni\n0.114010 0.114010 0.000000 S\n0.885990 0.885990 0.000000 S\n",
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{
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"structure_string": "Cu4 C32 N8 Cl16\n1.0\n9.041151 0.000000 0.000000\n0.000000 9.716563 0.000000\n0.000000 0.000000 13.883172\nCu C N Cl\n4 32 8 16\ndirect\n0.250000 0.278189 0.589431 Cu\n0.250000 0.778189 0.910569 Cu\n0.750000 0.721811 0.410569 Cu\n0.750000 0.221811 0.089431 Cu\n0.250000 0.260736 0.888713 C\n0.250000 0.760736 0.611287 C\n0.750000 0.739264 0.111287 C\n0.750000 0.239264 0.388713 C\n0.250000 0.175535 0.978728 C\n0.250000 0.675535 0.521272 C\n0.750000 0.824465 0.021272 C\n0.750000 0.324465 0.478728 C\n0.350454 0.141787 0.867625 C\n0.149546 0.641787 0.632375 C\n0.850454 0.858213 0.132375 C\n0.649546 0.358213 0.367625 C\n0.649546 0.858213 0.132375 C\n0.850454 0.358213 0.367625 C\n0.149546 0.141787 0.867625 C\n0.350454 0.641787 0.632375 C\n0.250000 0.395269 0.193797 C\n0.250000 0.895269 0.306203 C\n0.750000 0.604731 0.806203 C\n0.750000 0.104731 0.693797 C\n0.250000 0.473206 0.104575 C\n0.250000 0.973206 0.395425 C\n0.750000 0.526794 0.895425 C\n0.750000 0.026794 0.604575 C\n0.361035 0.582383 0.132258 C\n0.138965 0.082383 0.367742 C\n0.861035 0.417617 0.867742 C\n0.638965 0.917617 0.632258 C\n0.638965 0.417617 0.867742 C\n0.861035 0.917617 0.632258 C\n0.138965 0.582383 0.132258 C\n0.361035 0.082383 0.367742 C\n0.250000 0.048939 0.921125 N\n0.250000 0.548939 0.578875 N\n0.750000 0.951061 0.078875 N\n0.750000 0.451061 0.421125 N\n0.250000 0.551211 0.212461 N\n0.250000 0.051211 0.287539 N\n0.750000 0.448789 0.787539 N\n0.750000 0.948789 0.712461 N\n0.250000 0.928645 0.637168 Cl\n0.250000 0.428645 0.862832 Cl\n0.750000 0.071355 0.362832 Cl\n0.750000 0.571355 0.137168 Cl\n0.025760 0.257453 0.636881 Cl\n0.474240 0.757453 0.863119 Cl\n0.525760 0.742547 0.363119 Cl\n0.974240 0.242547 0.136881 Cl\n0.974240 0.742547 0.363119 Cl\n0.525760 0.242547 0.136881 Cl\n0.474240 0.257453 0.636881 Cl\n0.025760 0.757453 0.863119 Cl\n0.250000 0.267974 0.425387 Cl\n0.250000 0.767974 0.074613 Cl\n0.750000 0.732026 0.574613 Cl\n0.750000 0.232026 0.925387 Cl\n",
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{
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{
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"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.981530 0.000000 0.000000\n0.000000 4.949518 0.000000\n0.000000 1.984387 9.735604\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.252949 0.257299 Li\n0.500000 0.250469 0.748997 Li\n0.000000 0.747051 0.742701 Li\n0.500000 0.749531 0.251003 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.366722 0.885570 O\n0.500000 0.362572 0.382101 O\n0.000000 0.863473 0.382062 O\n0.500000 0.875005 0.896177 O\n0.000000 0.136527 0.617938 O\n0.500000 0.124995 0.103823 O\n0.000000 0.633278 0.114430 O\n0.500000 0.637428 0.617899 O\n",
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{
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{
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"id": "mp-1221453",
"created_at": "2022-09-04T14:40:42.674361Z",
"structure_string": "Na8 Ce4 O12\n1.0\n2.845030 5.267232 -1.038016\n2.845030 -5.267232 -1.038016\n-5.730365 0.000000 -9.744414\nNa Ce O\n8 4 12\ndirect\n0.185436 0.841508 0.499240 Na\n0.658492 0.314564 0.000760 Na\n0.814564 0.158492 0.500760 Na\n0.341508 0.685436 0.999240 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.417002 0.082998 0.250000 Na\n0.582998 0.917002 0.750000 Na\n0.750437 0.749563 0.250000 Ce\n0.249563 0.250437 0.750000 Ce\n0.083175 0.416825 0.250000 Ce\n0.916825 0.583175 0.750000 Ce\n0.453705 0.755577 0.360935 O\n0.744423 0.046295 0.139065 O\n0.546295 0.244423 0.639065 O\n0.255577 0.953705 0.860935 O\n0.085649 0.118743 0.357237 O\n0.381257 0.414351 0.142763 O\n0.914351 0.881257 0.642763 O\n0.618743 0.585649 0.857237 O\n0.817929 0.483902 0.357108 O\n0.016098 0.682071 0.142892 O\n0.182071 0.516098 0.642892 O\n0.983902 0.317929 0.857108 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ce",
"O"
],
"chemical_system": "Ce-Na-O",
"density": 4.383548092759081,
"density_atomic": 0.06766095619900057,
"volume": 354.7097373175241,
"volume_molar": 8.900466529453146,
"formula_full": "Na8 Ce4 O12",
"formula_reduced": "Na2CeO3",
"formula_anonymous": "AB2C3",
"energy": -161.69550597,
"energy_per_atom": -6.73731274875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.45150597,
"band_gap": 2.2945999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.598000Z",
"spacegroup": 15
},
{
"id": "mp-25845",
"created_at": "2022-09-04T14:40:42.687194Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n3.353752 6.803421 0.071000\n-7.584832 0.078893 0.070973\n0.044742 -0.072729 11.165633\nLi Fe P O\n8 4 8 28\ndirect\n0.284724 0.715272 0.000004 Li\n0.284740 0.715267 0.499997 Li\n0.715269 0.284725 0.500005 Li\n0.715263 0.284740 0.000001 Li\n0.714373 0.285623 0.249996 Li\n0.714368 0.285642 0.750009 Li\n0.285636 0.714369 0.250002 Li\n0.285622 0.714370 0.750002 Li\n0.306044 0.306052 0.621030 Fe\n0.693931 0.693937 0.378965 Fe\n0.306051 0.306040 0.120978 Fe\n0.693955 0.693939 0.878973 Fe\n0.908778 0.686060 0.127703 P\n0.908784 0.686069 0.627702 P\n0.091222 0.313935 0.372297 P\n0.091226 0.313948 0.872300 P\n0.313945 0.091228 0.372297 P\n0.313929 0.091217 0.872299 P\n0.686053 0.908772 0.127703 P\n0.686062 0.908780 0.627704 P\n0.103916 0.103917 0.373963 O\n0.103908 0.103915 0.873967 O\n0.896086 0.896085 0.126037 O\n0.896088 0.896088 0.626039 O\n0.265277 0.876702 0.374262 O\n0.265269 0.876686 0.874268 O\n0.876689 0.265271 0.374261 O\n0.876697 0.265278 0.874271 O\n0.123313 0.734730 0.125748 O\n0.123315 0.734732 0.625724 O\n0.734722 0.123302 0.125718 O\n0.734727 0.123307 0.625754 O\n0.199237 0.421338 0.256808 O\n0.199230 0.421330 0.756805 O\n0.800753 0.578654 0.243190 O\n0.800801 0.578685 0.743205 O\n0.578677 0.800789 0.243205 O\n0.578651 0.800755 0.743189 O\n0.421336 0.199236 0.256805 O\n0.421331 0.199222 0.756807 O\n0.797634 0.575420 0.015210 O\n0.797610 0.575404 0.515228 O\n0.575393 0.797588 0.015230 O\n0.575424 0.797642 0.515212 O\n0.202370 0.424589 0.484785 O\n0.202391 0.424595 0.984781 O\n0.424588 0.202384 0.484782 O\n0.424592 0.202370 0.984782 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7943165301935062,
"density_atomic": 0.08287148243116581,
"volume": 579.2101045117596,
"volume_molar": 7.266843289550265,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.88092348,
"energy_per_atom": -7.351685905833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.62092348,
"band_gap": 3.9059,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.060000Z",
"spacegroup": 12
}
]
}