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{
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{
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{
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{
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"structure_string": "Ti6 In8\n1.0\n9.994025 0.000000 0.000000\n0.000000 9.994025 0.000000\n0.000000 0.000000 2.988649\nTi In\n6 8\ndirect\n0.176327 0.323673 0.500000 Ti\n0.323673 0.823673 0.500000 Ti\n0.676327 0.176327 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.823673 0.676327 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.441243 0.287956 0.000000 In\n0.787956 0.941243 0.000000 In\n0.058757 0.787956 0.000000 In\n0.287956 0.558757 0.000000 In\n0.558757 0.712044 0.000000 In\n0.712044 0.441243 0.000000 In\n0.212044 0.058757 0.000000 In\n0.941243 0.212044 0.000000 In\n",
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{
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n7.930769 0.000000 0.000000\n-1.913065 8.251965 0.000000\n-2.075849 -4.106013 8.441038\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.957552 0.938550 0.777757 Li\n0.265210 0.718453 0.757730 Li\n0.238959 0.786130 0.260174 Li\n0.535749 0.550794 0.245502 Li\n0.165854 0.390046 0.889505 Li\n0.042448 0.061450 0.222243 Li\n0.834146 0.609954 0.110495 Li\n0.464251 0.449206 0.754498 Li\n0.761041 0.213870 0.739826 Li\n0.734790 0.281547 0.242270 Li\n0.801682 0.548801 0.657241 Fe\n0.304469 0.046052 0.653549 Fe\n0.695531 0.953948 0.346451 Fe\n0.198318 0.451199 0.342759 Fe\n0.939222 0.697668 0.422817 P\n0.562205 0.805146 0.582623 P\n0.060778 0.302332 0.577183 P\n0.437795 0.194854 0.417377 P\n0.987566 0.732713 0.955149 C\n0.503248 0.254835 0.939721 C\n0.496752 0.745165 0.060279 C\n0.012434 0.267287 0.044851 C\n0.052425 0.767930 0.851662 O\n0.395467 0.631925 0.918084 O\n0.063999 0.640989 0.324327 O\n0.053396 0.862280 0.586632 O\n0.837066 0.596431 0.901989 O\n0.455237 0.640160 0.422794 O\n0.424386 0.866268 0.667477 O\n0.346298 0.135896 0.902214 O\n0.946604 0.137720 0.413368 O\n0.936001 0.359011 0.675673 O\n0.704073 0.767717 0.690918 O\n0.202636 0.251302 0.679382 O\n0.065388 0.826184 0.106203 O\n0.827599 0.534923 0.439489 O\n0.449120 0.741781 0.182859 O\n0.334482 0.034065 0.448750 O\n0.947575 0.232070 0.148338 O\n0.665518 0.965935 0.551250 O\n0.550880 0.258219 0.817141 O\n0.172401 0.465077 0.560511 O\n0.934612 0.173816 0.893797 O\n0.797364 0.748698 0.320618 O\n0.295927 0.232283 0.309082 O\n0.653702 0.864104 0.097786 O\n0.575614 0.133732 0.332523 O\n0.544763 0.359840 0.577206 O\n0.162934 0.403569 0.098011 O\n0.604533 0.368075 0.081916 O\n",
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{
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"structure_string": "Fe16 O24\n1.0\n5.142575 0.000000 0.000000\n0.015577 5.383236 0.000000\n0.003672 0.101670 14.901235\nFe O\n16 24\ndirect\n0.999625 0.822817 0.076310 Fe\n0.002114 0.260492 0.179052 Fe\n0.996659 0.683622 0.572028 Fe\n0.002900 0.237011 0.679902 Fe\n0.499730 0.760369 0.181764 Fe\n0.497514 0.741008 0.680792 Fe\n0.501336 0.323408 0.074901 Fe\n0.502296 0.185348 0.572552 Fe\n0.496810 0.814329 0.426400 Fe\n0.497285 0.684363 0.929838 Fe\n0.499879 0.255738 0.319010 Fe\n0.501423 0.244342 0.821260 Fe\n0.000938 0.312635 0.425233 Fe\n0.001932 0.750985 0.324339 Fe\n0.996202 0.738764 0.821114 Fe\n0.001505 0.181076 0.928531 Fe\n0.863222 0.881886 0.205698 O\n0.857853 0.610094 0.702804 O\n0.853097 0.154772 0.052028 O\n0.846527 0.334210 0.548835 O\n0.808202 0.035496 0.372689 O\n0.802274 0.458431 0.877338 O\n0.702134 0.544658 0.371523 O\n0.702241 0.959369 0.876649 O\n0.653488 0.833039 0.549328 O\n0.652364 0.655581 0.051890 O\n0.635406 0.383815 0.200956 O\n0.639751 0.110431 0.702714 O\n0.346209 0.896895 0.297312 O\n0.357525 0.610229 0.797190 O\n0.352774 0.170566 0.447911 O\n0.348067 0.330961 0.950505 O\n0.298283 0.461706 0.621850 O\n0.305908 0.045708 0.123718 O\n0.194332 0.546429 0.121955 O\n0.196042 0.958138 0.622362 O\n0.146715 0.670150 0.446898 O\n0.153387 0.832723 0.951576 O\n0.142991 0.111979 0.797017 O\n0.143062 0.406426 0.296230 O\n",
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{
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{
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"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:37:56.697000Z",
"spacegroup": 1
},
{
"id": "mp-1106354",
"created_at": "2022-09-04T14:47:12.116714Z",
"structure_string": "Ce14 Ni6\n1.0\n0.000000 0.000000 -5.988055\n-4.740462 -8.189593 0.000000\n-4.740462 8.189593 0.000000\nCe Ni\n14 6\ndirect\n0.416312 0.333272 0.666728 Ce\n0.916312 0.666728 0.333272 Ce\n0.243018 0.129078 0.870922 Ce\n0.244020 0.741500 0.870407 Ce\n0.244020 0.129593 0.258500 Ce\n0.743018 0.870922 0.129078 Ce\n0.744020 0.258500 0.129593 Ce\n0.744020 0.870407 0.741500 Ce\n0.471575 0.540957 0.459043 Ce\n0.471761 0.917871 0.458786 Ce\n0.471761 0.541214 0.082129 Ce\n0.971575 0.459043 0.540957 Ce\n0.971761 0.082129 0.541214 Ce\n0.971761 0.458786 0.917871 Ce\n0.198902 0.812413 0.187587 Ni\n0.198815 0.375165 0.187392 Ni\n0.198815 0.812608 0.624835 Ni\n0.698902 0.187587 0.812413 Ni\n0.698815 0.624835 0.812608 Ni\n0.698815 0.187392 0.375165 Ni\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Ce-Ni",
"density": 8.263674858182423,
"density_atomic": 0.04301611957280489,
"volume": 464.94198450769017,
"volume_molar": 13.999730379695247,
"formula_full": "Ce14 Ni6",
"formula_reduced": "Ce7Ni3",
"formula_anonymous": "A3B7",
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"updated_at": "2021-11-28T01:37:59.979000Z",
"spacegroup": 186
},
{
"id": "mp-505611",
"created_at": "2022-09-04T14:47:12.179470Z",
"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n-1.939183 1.939183 9.342096\n1.939183 -1.939183 9.342096\n1.939183 1.939183 -9.342096\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591549 0.591549 0.000000 Sr\n0.408451 0.408451 0.000000 Sr\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.826147 0.826147 0.000000 S\n0.173853 0.173853 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Ni",
"S",
"O"
],
"chemical_system": "Cu-Ni-O-S-Sr",
"density": 5.4021906134590605,
"density_atomic": 0.06404726691356975,
"volume": 140.52121868284064,
"volume_molar": 9.402650651942313,
"formula_full": "Sr2 Cu2 Ni1 S2 O2",
"formula_reduced": "Sr2Cu2Ni(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -49.14353652,
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"energy_uncorrected": -44.22253652,
"band_gap": 0.0,
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"total_magnetization": 0.0002642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.024000Z",
"spacegroup": 139
}
]
}