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{
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{
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"structure_string": "Mo6 Ir1 Ru1\n1.0\n0.000000 5.001423 0.000000\n0.000000 0.000000 5.001423\n5.001423 0.000000 0.000000\nMo Ir Ru\n6 1 1\ndirect\n0.500000 0.750764 0.000000 Mo\n0.249236 0.000000 0.500000 Mo\n0.000000 0.500000 0.750764 Mo\n0.500000 0.249236 0.000000 Mo\n0.750764 0.000000 0.500000 Mo\n0.000000 0.500000 0.249236 Mo\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:35:11.462000Z",
"spacegroup": 200
},
{
"id": "mp-557837",
"created_at": "2022-09-04T14:41:08.485587Z",
"structure_string": "Si4 O8\n1.0\n2.461093 4.490523 0.000000\n-2.461093 4.490523 0.000000\n0.000000 3.386267 8.121124\nSi O\n4 8\ndirect\n0.049125 0.326236 0.186850 Si\n0.950875 0.673764 0.813150 Si\n0.326236 0.049125 0.686850 Si\n0.673764 0.950875 0.313150 Si\n0.420532 0.171070 0.191007 O\n0.828930 0.579468 0.308993 O\n0.044662 0.955338 0.750000 O\n0.955338 0.044662 0.250000 O\n0.579468 0.828930 0.808993 O\n0.171070 0.420532 0.691007 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Si4 O8",
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{
"id": "mp-1226237",
"created_at": "2022-09-04T14:41:08.506823Z",
"structure_string": "Cs4 Ba2 Br8\n1.0\n-5.182405 5.182405 5.386271\n5.182405 -5.182405 5.386271\n5.182405 5.182405 -5.386270\nCs Ba Br\n4 2 8\ndirect\n0.375000 0.512772 0.637772 Cs\n0.875000 0.737228 0.362228 Cs\n0.487228 0.125000 0.862228 Cs\n0.262772 0.625000 0.137772 Cs\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.967460 0.348144 0.246600 Br\n0.101543 0.720860 0.753400 Br\n0.648457 0.901856 0.119316 Br\n0.782540 0.529141 0.880684 Br\n0.098144 0.217460 0.746600 Br\n0.470859 0.351543 0.253400 Br\n0.651856 0.898457 0.619316 Br\n0.279141 0.032540 0.380684 Br\n",
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{
"id": "mp-779519",
"created_at": "2022-09-04T14:41:08.523029Z",
"structure_string": "Ba8 Hf6 O20\n1.0\n2.977297 -15.220814 0.000000\n2.977297 15.220814 0.000000\n0.000000 0.000000 5.934997\nBa Hf O\n8 6 20\ndirect\n0.931193 0.068807 0.500000 Ba\n0.203660 0.796340 0.500000 Ba\n0.796340 0.203660 0.500000 Ba\n0.068807 0.931193 0.500000 Ba\n0.703660 0.296340 0.000000 Ba\n0.431193 0.568807 0.000000 Ba\n0.296340 0.703660 0.000000 Ba\n0.568807 0.431193 0.000000 Ba\n0.500000 0.500000 0.500000 Hf\n0.360896 0.639104 0.500000 Hf\n0.639104 0.360896 0.500000 Hf\n0.139104 0.860896 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.860896 0.139104 0.000000 Hf\n0.430902 0.569098 0.500000 O\n0.292355 0.707645 0.500000 O\n0.707645 0.292355 0.500000 O\n0.569098 0.430902 0.500000 O\n0.229677 0.229677 0.729564 O\n0.899145 0.622405 0.739175 O\n0.622405 0.899145 0.739175 O\n0.122405 0.399145 0.760825 O\n0.399145 0.122405 0.760825 O\n0.729677 0.729677 0.770436 O\n0.930902 0.069098 0.000000 O\n0.207645 0.792355 0.000000 O\n0.792355 0.207645 0.000000 O\n0.069098 0.930902 0.000000 O\n0.270323 0.270323 0.229564 O\n0.600855 0.877595 0.239175 O\n0.877595 0.600855 0.239175 O\n0.100855 0.377595 0.260825 O\n0.377595 0.100855 0.260825 O\n0.770323 0.770323 0.270436 O\n",
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"density": 7.685256478894409,
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"formula_full": "Ba8 Hf6 O20",
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"updated_at": "2021-11-28T01:35:12.429000Z",
"spacegroup": 64
},
{
"id": "mp-5939",
"created_at": "2022-09-04T14:41:08.525490Z",
"structure_string": "Pr1 B2 Ru3\n1.0\n2.793081 -4.837758 0.000000\n2.793081 4.837758 0.000000\n0.000000 0.000000 3.052432\nPr B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
"id": "mp-1210994",
"created_at": "2022-09-04T14:41:08.531295Z",
"structure_string": "Pr14 I6 O36\n1.0\n8.500712 -14.723664 0.000000\n8.500712 14.723664 0.000000\n0.000000 0.000000 4.226423\nPr I O\n14 6 36\ndirect\n0.443431 0.310376 0.250000 Pr\n0.556569 0.689624 0.750000 Pr\n0.689624 0.133055 0.250000 Pr\n0.310376 0.866945 0.750000 Pr\n0.866945 0.556569 0.250000 Pr\n0.133055 0.443431 0.750000 Pr\n0.158254 0.206147 0.250000 Pr\n0.841746 0.793853 0.750000 Pr\n0.793853 0.952107 0.250000 Pr\n0.206147 0.047893 0.750000 Pr\n0.047893 0.841746 0.250000 Pr\n0.952107 0.158254 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n0.457954 0.108769 0.250000 I\n0.542046 0.891231 0.750000 I\n0.891231 0.349185 0.250000 I\n0.108769 0.650815 0.750000 I\n0.650815 0.542046 0.250000 I\n0.349185 0.457954 0.750000 I\n0.112903 0.504303 0.250000 O\n0.887097 0.495697 0.750000 O\n0.495697 0.608600 0.250000 O\n0.504303 0.391400 0.750000 O\n0.391400 0.887097 0.250000 O\n0.608600 0.112903 0.750000 O\n0.310166 0.294486 0.250000 O\n0.689834 0.705514 0.750000 O\n0.705514 0.015680 0.250000 O\n0.294486 0.984320 0.750000 O\n0.984320 0.689834 0.250000 O\n0.015680 0.310166 0.750000 O\n0.171908 0.079672 0.250000 O\n0.828092 0.920328 0.750000 O\n0.920328 0.092236 0.250000 O\n0.079672 0.907764 0.750000 O\n0.907764 0.828092 0.250000 O\n0.092236 0.171908 0.750000 O\n0.204910 0.510813 0.250000 O\n0.795090 0.489187 0.750000 O\n0.489187 0.694097 0.250000 O\n0.510813 0.305903 0.750000 O\n0.305903 0.795090 0.250000 O\n0.694097 0.204910 0.750000 O\n0.370869 0.147803 0.250000 O\n0.629131 0.852197 0.750000 O\n0.852197 0.223066 0.250000 O\n0.147803 0.776934 0.750000 O\n0.776934 0.629131 0.250000 O\n0.223066 0.370869 0.750000 O\n0.572153 0.225334 0.250000 O\n0.427847 0.774666 0.750000 O\n0.774666 0.346818 0.250000 O\n0.225334 0.653182 0.750000 O\n0.653182 0.427847 0.250000 O\n0.346818 0.572153 0.750000 O\n",
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{
"id": "mp-971901",
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"structure_string": "Zn2 Pb6\n1.0\n3.433843 -5.947590 0.000000\n3.433843 5.947590 0.000000\n0.000000 0.000000 5.599835\nZn Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.170683 0.341367 0.250000 Pb\n0.658633 0.829317 0.250000 Pb\n0.170683 0.829317 0.250000 Pb\n0.829317 0.658633 0.750000 Pb\n0.341367 0.170683 0.750000 Pb\n0.829317 0.170683 0.750000 Pb\n",
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{
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"structure_string": "Dy8 Mg4 Se16\n1.0\n-7.478758 0.000000 0.000000\n-0.003464 -8.672585 0.000000\n1.311027 2.211158 13.614838\nDy Mg Se\n8 4 16\ndirect\n0.864254 0.300221 0.698878 Dy\n0.135746 0.699779 0.301122 Dy\n0.758652 0.126488 0.000651 Dy\n0.241348 0.873512 0.999349 Dy\n0.631519 0.444327 0.299666 Dy\n0.368481 0.555673 0.700334 Dy\n0.632344 0.955838 0.302846 Dy\n0.367656 0.044162 0.697154 Dy\n0.867202 0.800646 0.702802 Mg\n0.132798 0.199354 0.297198 Mg\n0.751137 0.623212 0.996638 Mg\n0.248863 0.376788 0.003362 Mg\n0.905831 0.354963 0.897415 Se\n0.094169 0.645037 0.102585 Se\n0.892461 0.843929 0.891659 Se\n0.107539 0.156071 0.108341 Se\n0.828469 0.219301 0.374581 Se\n0.171531 0.780699 0.625419 Se\n0.810135 0.718929 0.377546 Se\n0.189865 0.281071 0.622454 Se\n0.695334 0.021058 0.626224 Se\n0.304666 0.978942 0.373776 Se\n0.694004 0.542054 0.626836 Se\n0.305996 0.457946 0.373164 Se\n0.605190 0.896089 0.103790 Se\n0.394810 0.103911 0.896210 Se\n0.595855 0.406806 0.101378 Se\n0.404145 0.593194 0.898622 Se\n",
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{
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"structure_string": "Sr2 Ca2 Zn4\n1.0\n4.460501 0.000000 0.000000\n0.000000 6.273119 0.000000\n0.000000 0.000000 8.435133\nSr Ca Zn\n2 2 4\ndirect\n0.500000 0.365283 0.323722 Sr\n0.500000 0.634717 0.823722 Sr\n0.000000 0.129822 0.680557 Ca\n0.000000 0.870178 0.180557 Ca\n0.000000 0.654933 0.525896 Zn\n0.000000 0.345067 0.025896 Zn\n0.500000 0.864895 0.469825 Zn\n0.500000 0.135105 0.969825 Zn\n",
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"id": "mp-722906",
"created_at": "2022-09-04T14:41:08.590688Z",
"structure_string": "Na6 Cu2 B16 H34 O46\n1.0\n9.206925 0.000000 0.000000\n-3.654872 10.191315 0.000000\n-4.062097 -4.346856 10.263230\nNa Cu B H O\n6 2 16 34 46\ndirect\n0.147566 0.915291 0.123539 Na\n0.852434 0.084709 0.876461 Na\n0.150343 0.954227 0.632825 Na\n0.849657 0.045773 0.367175 Na\n0.426213 0.777130 0.130537 Na\n0.573787 0.222870 0.869463 Na\n0.460960 0.513006 0.617253 Cu\n0.539040 0.486994 0.382747 Cu\n0.765490 0.779229 0.415760 B\n0.234510 0.220771 0.584240 B\n0.778664 0.553467 0.277692 B\n0.221336 0.446533 0.722308 B\n0.468796 0.689987 0.853177 B\n0.531204 0.310013 0.146823 B\n0.764487 0.752885 0.836121 B\n0.235513 0.247115 0.163879 B\n0.741389 0.757527 0.620708 B\n0.258611 0.242473 0.379292 B\n0.749721 0.875867 0.037459 B\n0.250279 0.124133 0.962541 B\n0.200680 0.658243 0.675551 B\n0.799320 0.341757 0.324449 B\n0.982879 0.799861 0.328224 B\n0.017121 0.200139 0.671776 B\n0.081336 0.730709 0.909305 H\n0.918664 0.269291 0.090695 H\n0.340359 0.520912 0.985262 H\n0.659641 0.479088 0.014738 H\n0.651015 0.257771 0.554560 H\n0.348985 0.742229 0.445440 H\n0.995402 0.361559 0.475661 H\n0.004598 0.638441 0.524339 H\n0.455856 0.516602 0.114997 H\n0.544144 0.483398 0.885003 H\n0.899685 0.452131 0.620447 H\n0.100315 0.547869 0.379553 H\n0.563095 0.828794 0.394072 H\n0.436905 0.171206 0.605928 H\n0.152603 0.992569 0.370205 H\n0.847397 0.007431 0.629795 H\n0.500402 0.053482 0.346376 H\n0.499598 0.946518 0.653624 H\n0.798209 0.512238 0.680976 H\n0.201791 0.487762 0.319024 H\n0.957015 0.048208 0.185812 H\n0.042985 0.951792 0.814188 H\n0.519806 0.086163 0.229533 H\n0.480194 0.913837 0.770467 H\n0.024659 0.638763 0.166014 H\n0.975341 0.361237 0.833986 H\n0.655869 0.121863 0.576038 H\n0.344131 0.878137 0.423962 H\n0.255716 0.804723 0.900473 H\n0.744284 0.195277 0.099527 H\n0.801732 0.596625 0.885894 H\n0.198268 0.403375 0.114106 H\n0.157140 0.593230 0.142366 H\n0.842860 0.406770 0.857634 H\n0.535938 0.993396 0.747483 O\n0.464062 0.006604 0.252517 O\n0.217576 0.567286 0.390463 O\n0.782424 0.432714 0.609537 O\n0.104790 0.656119 0.126614 O\n0.895210 0.343881 0.873386 O\n0.423397 0.846915 0.474777 O\n0.576603 0.153085 0.525223 O\n0.207718 0.794908 0.962106 O\n0.792282 0.205092 0.037894 O\n0.354021 0.532041 0.074524 O\n0.645979 0.467959 0.925476 O\n0.842939 0.653200 0.838348 O\n0.157061 0.346800 0.161652 O\n0.110306 0.715232 0.602591 O\n0.889694 0.284768 0.397409 O\n0.127478 0.892863 0.323960 O\n0.872522 0.107137 0.676040 O\n0.836886 0.980307 0.162543 O\n0.163114 0.019693 0.837457 O\n0.635996 0.822378 0.350109 O\n0.364004 0.177622 0.649891 O\n0.810407 0.828697 0.754116 O\n0.189593 0.171303 0.245884 O\n0.129739 0.512902 0.642327 O\n0.870261 0.487098 0.357673 O\n0.816931 0.830249 0.558407 O\n0.183069 0.169751 0.441593 O\n0.606171 0.622499 0.553952 O\n0.393829 0.377501 0.446048 O\n0.712002 0.624446 0.358115 O\n0.287998 0.375554 0.641885 O\n0.909323 0.657447 0.257527 O\n0.090677 0.342553 0.742473 O\n0.574400 0.673379 0.784383 O\n0.425600 0.326621 0.215617 O\n0.576303 0.790177 0.989644 O\n0.423697 0.209823 0.010356 O\n0.841112 0.862638 0.968561 O\n0.158888 0.137362 0.031439 O\n0.357118 0.751248 0.783148 O\n0.642882 0.248752 0.216852 O\n0.924290 0.858206 0.406742 O\n0.075710 0.141794 0.593258 O\n0.361933 0.551909 0.846727 O\n0.638067 0.448091 0.153273 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Cu",
"B",
"H",
"O"
],
"chemical_system": "B-Cu-H-Na-O",
"density": 2.083419097881138,
"density_atomic": 0.10799519850168746,
"volume": 963.0057765797335,
"volume_molar": 5.576304172361795,
"formula_full": "Na6 Cu2 B16 H34 O46",
"formula_reduced": "Na3CuB8H17O23",
"formula_anonymous": "AB3C8D17E23",
"energy": -669.5480163799999,
"energy_per_atom": -6.437961695961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.94601638,
"band_gap": 0.6148,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.186000Z",
"spacegroup": 2
},
{
"id": "mp-1224075",
"created_at": "2022-09-04T14:41:08.700996Z",
"structure_string": "K2 Pt1 Br6\n1.0\n-3.457461 3.635227 7.044652\n3.457461 -3.635227 7.044652\n3.457461 3.635227 -7.044652\nK Pt Br\n2 1 6\ndirect\n0.676555 0.676555 0.000000 K\n0.323445 0.323445 0.000000 K\n0.000000 0.000000 0.000000 Pt\n0.829228 0.500000 0.329228 Br\n0.364199 0.122675 0.241524 Br\n0.118849 0.877325 0.241524 Br\n0.170772 0.500000 0.670772 Br\n0.881151 0.122675 0.758476 Br\n0.635801 0.877325 0.758476 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Pt",
"Br"
],
"chemical_system": "Br-K-Pt",
"density": 3.529110906190611,
"density_atomic": 0.02541172510154445,
"volume": 354.167218637707,
"volume_molar": 23.698276035710744,
"formula_full": "K2 Pt1 Br6",
"formula_reduced": "K2PtBr6",
"formula_anonymous": "AB2C6",
"energy": -27.72626952,
"energy_per_atom": -3.080696613333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.52226952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.574000Z",
"spacegroup": 71
}
]
}