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{
"id": "mp-1221007",
"created_at": "2022-09-04T14:46:54.594125Z",
"structure_string": "Nb12 In1 Sn3\n1.0\n5.326213 0.000000 0.000000\n0.000000 5.362894 0.000000\n0.000000 0.000000 10.608272\nNb In Sn\n12 1 3\ndirect\n0.000000 0.500000 0.128254 Nb\n0.000000 0.500000 0.629355 Nb\n0.500000 0.243835 0.748918 Nb\n0.500000 0.243835 0.251082 Nb\n0.752170 0.000000 0.000000 Nb\n0.748130 0.000000 0.500000 Nb\n0.000000 0.500000 0.871746 Nb\n0.000000 0.500000 0.370645 Nb\n0.500000 0.756165 0.748918 Nb\n0.500000 0.756165 0.251082 Nb\n0.247830 0.000000 0.000000 Nb\n0.251870 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.749846 Sn\n0.000000 0.000000 0.250154 Sn\n",
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{
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{
"id": "mp-867541",
"created_at": "2022-09-04T14:46:54.599646Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n5.806467 0.027772 -0.069712\n-2.879096 4.986145 -0.000084\n-0.110440 -0.063803 9.290937\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.332823 0.666355 0.896426 Li\n0.990950 0.995434 0.992114 Li\n0.996338 0.998073 0.496662 Li\n0.665678 0.332987 0.398141 Li\n0.172414 0.831667 0.213214 Mn\n0.172371 0.340745 0.213211 Mn\n0.343874 0.171933 0.713935 Mn\n0.340502 0.670248 0.487439 Co\n0.677370 0.338676 0.982950 Co\n0.660432 0.830257 0.211990 Ni\n0.829964 0.660046 0.711194 Ni\n0.829939 0.169998 0.711198 Ni\n0.179463 0.839771 0.597688 O\n0.040122 0.520050 0.337878 O\n0.319213 0.659641 0.105649 O\n0.011344 0.005654 0.306542 O\n0.004871 0.002319 0.800907 O\n0.179450 0.339628 0.597690 O\n0.469269 0.958699 0.346978 O\n0.469247 0.510732 0.346980 O\n0.328058 0.164037 0.102196 O\n0.663154 0.831577 0.595248 O\n0.512116 0.470304 0.847814 O\n0.512170 0.041782 0.847743 O\n0.660406 0.330413 0.608384 O\n0.841363 0.663735 0.095525 O\n0.955680 0.477935 0.846678 O\n0.841419 0.177603 0.095465 O\n",
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"formula_full": "Li4 Mn3 Co2 Ni3 O16",
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{
"id": "mp-1189324",
"created_at": "2022-09-04T14:46:54.611882Z",
"structure_string": "Fe3 Pb1 S2 O14\n1.0\n6.329921 -3.479184 0.000000\n6.329921 3.479184 0.000000\n4.417619 0.000000 5.714653\nFe Pb S O\n3 1 2 14\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Pb\n0.689369 0.689369 0.689369 S\n0.310631 0.310631 0.310631 S\n0.609535 0.609535 0.609535 O\n0.390465 0.390465 0.390465 O\n0.837133 0.486441 0.837133 O\n0.837133 0.837133 0.486441 O\n0.486441 0.837133 0.837133 O\n0.162867 0.513559 0.162867 O\n0.162867 0.162867 0.513559 O\n0.513559 0.162867 0.162867 O\n0.742444 0.105249 0.742444 O\n0.742444 0.742444 0.105249 O\n0.105249 0.742444 0.742444 O\n0.257556 0.894751 0.257556 O\n0.257556 0.257556 0.894751 O\n0.894751 0.257556 0.257556 O\n",
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"formula_full": "Fe3 Pb1 S2 O14",
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"updated_at": "2021-11-28T01:37:40.829000Z",
"spacegroup": 166
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{
"id": "mp-1079908",
"created_at": "2022-09-04T14:46:54.612943Z",
"structure_string": "Ti4 Si2 C2\n1.0\n1.525482 -2.642213 0.000000\n1.525482 2.642213 0.000000\n0.000000 0.000000 12.894618\nTi Si C\n4 2 2\ndirect\n0.333333 0.666667 0.408343 Ti\n0.666667 0.333333 0.591657 Ti\n0.666667 0.333333 0.908343 Ti\n0.333333 0.666667 0.091657 Ti\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Ti4 Si2 C2",
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{
"id": "mp-1192044",
"created_at": "2022-09-04T14:46:54.902888Z",
"structure_string": "Zr6 Cl18\n1.0\n6.734736 11.723708 0.000000\n-6.734736 11.723708 0.000000\n0.000000 1.969327 6.621989\nZr Cl\n6 18\ndirect\n0.914148 0.914148 0.500008 Zr\n0.085852 0.085852 0.499992 Zr\n0.914409 0.671102 0.500963 Zr\n0.328898 0.085591 0.499037 Zr\n0.085591 0.328898 0.499037 Zr\n0.671102 0.914409 0.500963 Zr\n0.979395 0.979395 0.745869 Cl\n0.020605 0.020605 0.254131 Cl\n0.988409 0.725479 0.743036 Cl\n0.274521 0.011591 0.256964 Cl\n0.011591 0.274521 0.256964 Cl\n0.725479 0.988409 0.743036 Cl\n0.028185 0.766636 0.255755 Cl\n0.233364 0.971815 0.744245 Cl\n0.971815 0.233364 0.744245 Cl\n0.766636 0.028185 0.255755 Cl\n0.726477 0.726477 0.747820 Cl\n0.273523 0.273523 0.252180 Cl\n0.766395 0.766395 0.258382 Cl\n0.233605 0.233605 0.741618 Cl\n0.021711 0.520986 0.252308 Cl\n0.479014 0.978289 0.747692 Cl\n0.978289 0.479014 0.747692 Cl\n0.520986 0.021711 0.252308 Cl\n",
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"formula_full": "Zr6 Cl18",
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{
"id": "mp-684727",
"created_at": "2022-09-04T14:46:54.587862Z",
"structure_string": "Cs2 Ta2 Co2 O4 F8\n1.0\n2.077724 6.141525 3.813037\n-6.480662 0.085165 3.813111\n-2.058797 -6.166972 3.845018\nCs Ta Co O F\n2 2 2 4 8\ndirect\n0.127132 0.622553 0.754425 Cs\n0.880161 0.370137 0.260010 Cs\n0.525561 0.484688 0.517783 Ta\n0.492206 0.997650 0.517764 Ta\n0.500583 0.997602 0.998778 Co\n0.998211 0.003412 0.998882 Co\n0.537111 0.712817 0.574413 O\n0.445143 0.305047 0.390028 O\n0.807271 0.312422 0.759317 O\n0.451100 0.928786 0.758532 O\n0.821370 0.927501 0.142650 F\n0.185639 0.065588 0.871417 F\n0.813008 0.922779 0.731258 F\n0.418123 0.345942 0.731092 F\n0.576432 0.657635 0.256946 F\n0.180671 0.085683 0.256704 F\n0.552693 0.079344 0.240282 F\n0.187588 0.680414 0.239719 F\n",
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{
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"structure_string": "Sm2 C12 N18\n1.0\n3.877699 -5.948425 0.000000\n3.877699 5.948425 0.000000\n0.000000 0.000000 10.592717\nSm C N\n2 12 18\ndirect\n0.283666 0.716334 0.750000 Sm\n0.716334 0.283666 0.250000 Sm\n0.267847 0.441705 0.250000 C\n0.558295 0.732153 0.250000 C\n0.999807 0.707945 0.054038 C\n0.707945 0.999807 0.554038 C\n0.441705 0.267847 0.750000 C\n0.000193 0.292055 0.945962 C\n0.999807 0.707945 0.445962 C\n0.732153 0.558295 0.750000 C\n0.000193 0.292055 0.554038 C\n0.707945 0.999807 0.945962 C\n0.292055 0.000193 0.054038 C\n0.292055 0.000193 0.445962 C\n0.857827 0.574871 0.100842 N\n0.087564 0.352027 0.250000 N\n0.142173 0.425129 0.899158 N\n0.857827 0.574871 0.399158 N\n0.154138 0.845862 0.505441 N\n0.468016 0.531984 0.250000 N\n0.142173 0.425129 0.600842 N\n0.912436 0.647973 0.750000 N\n0.647973 0.912436 0.250000 N\n0.352027 0.087564 0.750000 N\n0.425129 0.142173 0.100842 N\n0.845862 0.154138 0.005441 N\n0.154138 0.845862 0.994559 N\n0.425129 0.142173 0.399158 N\n0.845862 0.154138 0.494559 N\n0.531984 0.468016 0.750000 N\n0.574871 0.857827 0.600842 N\n0.574871 0.857827 0.899158 N\n",
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"formula_full": "Sm2 C12 N18",
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{
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"structure_string": "K1 Rb2 Mo1 F6\n1.0\n0.000000 4.637925 4.637925\n4.637925 0.000000 4.637925\n4.637925 4.637925 0.000000\nK Rb Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.773667 0.226333 0.773667 F\n0.226333 0.226333 0.773667 F\n0.773667 0.773667 0.226333 F\n0.773667 0.226333 0.226333 F\n0.226333 0.773667 0.226333 F\n0.226333 0.773667 0.773667 F\n",
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{
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"structure_string": "Na2 Sb6 O16\n1.0\n-3.591894 3.743099 5.198055\n3.591894 -3.743099 5.198055\n3.591894 3.743099 -5.198055\nNa Sb O\n2 6 16\ndirect\n0.750000 0.000000 0.750000 Na\n0.250000 0.000000 0.250000 Na\n0.252889 0.014035 0.761146 Sb\n0.247111 0.508257 0.261146 Sb\n0.250000 0.500000 0.750000 Sb\n0.750000 0.500000 0.250000 Sb\n0.752889 0.491743 0.738854 Sb\n0.747111 0.985965 0.238854 Sb\n0.067858 0.160834 0.502713 O\n0.658121 0.160834 0.092976 O\n0.432142 0.434855 0.592976 O\n0.841879 0.434855 0.002713 O\n0.423380 0.307565 0.884185 O\n0.076620 0.460805 0.384185 O\n0.663522 0.151699 0.488177 O\n0.836478 0.824656 0.988177 O\n0.163522 0.175344 0.011823 O\n0.336478 0.848301 0.511823 O\n0.923380 0.539195 0.615815 O\n0.576620 0.692435 0.115815 O\n0.158121 0.565145 0.997287 O\n0.341879 0.839166 0.907024 O\n0.567858 0.565145 0.407024 O\n0.932142 0.839166 0.497287 O\n",
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{
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"volume": 22.718183098666024,
"volume_molar": 6.840604821580988,
"formula_full": "Be1 Pd1",
"formula_reduced": "BePd",
"formula_anonymous": "AB",
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"total_magnetization": 4.26e-05,
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"updated_at": "2021-11-28T01:37:46.258000Z",
"spacegroup": 221
},
{
"id": "mp-1211471",
"created_at": "2022-09-04T14:46:54.655998Z",
"structure_string": "K2 P30\n1.0\n7.473809 0.000000 0.000000\n-3.316524 -8.807011 0.000000\n-2.371461 0.743702 -12.251632\nK P\n2 30\ndirect\n0.213417 0.209264 0.001418 K\n0.786583 0.790736 0.998582 K\n0.013908 0.431840 0.815858 P\n0.986092 0.568160 0.184142 P\n0.293605 0.878042 0.185105 P\n0.706395 0.121958 0.814895 P\n0.117102 0.763667 0.305131 P\n0.882898 0.236333 0.694869 P\n0.333674 0.691316 0.431010 P\n0.666326 0.308684 0.568990 P\n0.203145 0.589050 0.717991 P\n0.796855 0.410950 0.282009 P\n0.007569 0.339929 0.405534 P\n0.992431 0.660071 0.594466 P\n0.520332 0.264978 0.811336 P\n0.479668 0.735022 0.188664 P\n0.312291 0.983351 0.593228 P\n0.687709 0.016649 0.406772 P\n0.296432 0.462637 0.367749 P\n0.703568 0.537363 0.632251 P\n0.036692 0.893540 0.657411 P\n0.963308 0.106460 0.342589 P\n0.756600 0.503111 0.811076 P\n0.243400 0.496889 0.188924 P\n0.606015 0.771962 0.367252 P\n0.393985 0.228038 0.632748 P\n0.523433 0.911453 0.715782 P\n0.476567 0.088547 0.284218 P\n0.124936 0.896791 0.832436 P\n0.875064 0.103209 0.167564 P\n0.340952 0.793121 0.835307 P\n0.659048 0.206879 0.164693 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "K-P",
"density": 2.0743911219785134,
"density_atomic": 0.039681264322186535,
"volume": 806.425917787811,
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"formula_full": "K2 P30",
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"updated_at": "2021-11-28T01:37:50.200000Z",
"spacegroup": 2
}
]
}