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{
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{
"id": "mp-639734",
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"structure_string": "Si16 O32\n1.0\n-9.328307 9.328307 2.648358\n9.328307 -9.328307 2.648358\n9.328307 9.328307 -2.648358\nSi O\n16 32\ndirect\n0.773706 0.657773 0.431479 Si\n0.342227 0.773706 0.115933 Si\n0.657773 0.226294 0.884067 Si\n0.773706 0.342227 0.115933 Si\n0.226294 0.657773 0.884067 Si\n0.226294 0.342227 0.568521 Si\n0.657773 0.773706 0.431479 Si\n0.342227 0.226294 0.568521 Si\n0.120517 0.000000 0.120517 Si\n0.000000 0.120517 0.120517 Si\n0.000000 0.879483 0.879483 Si\n0.879483 0.000000 0.879483 Si\n0.719103 0.500000 0.219103 Si\n0.500000 0.719103 0.219103 Si\n0.500000 0.280897 0.780897 Si\n0.280897 0.500000 0.780897 Si\n0.692977 0.692977 0.385954 O\n0.307023 0.692977 0.000000 O\n0.692977 0.307023 0.000000 O\n0.307023 0.307023 0.614046 O\n0.066718 0.933282 0.500000 O\n0.566718 0.066718 0.133435 O\n0.933282 0.433282 0.866565 O\n0.433282 0.566718 0.500000 O\n0.933282 0.066718 0.500000 O\n0.433282 0.933282 0.866565 O\n0.066718 0.566718 0.133435 O\n0.566718 0.433282 0.500000 O\n0.769428 0.570973 0.340401 O\n0.429027 0.769428 0.198455 O\n0.570973 0.230572 0.801545 O\n0.769428 0.429027 0.198455 O\n0.230572 0.570973 0.801545 O\n0.230572 0.429027 0.659599 O\n0.570973 0.769428 0.340401 O\n0.429027 0.230572 0.659599 O\n0.419512 0.249792 0.169721 O\n0.249792 0.419512 0.169721 O\n0.249792 0.080071 0.830279 O\n0.919929 0.750208 0.169721 O\n0.580488 0.750208 0.830279 O\n0.080071 0.249792 0.830279 O\n0.750208 0.919929 0.169721 O\n0.750208 0.580488 0.830279 O\n0.071545 0.071545 0.143090 O\n0.928455 0.071545 0.000000 O\n0.071545 0.928455 0.000000 O\n0.928455 0.928455 0.856910 O\n",
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"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
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},
{
"id": "mp-1232363",
"created_at": "2022-09-04T14:44:30.744156Z",
"structure_string": "Cu4 H20 C24 S4 O4\n1.0\n0.000000 0.000000 -4.062365\n0.000000 -5.377085 0.000000\n-28.567186 0.000000 0.000000\nCu H C S O\n4 20 24 4 4\ndirect\n0.520346 0.249160 0.985894 Cu\n0.479654 0.250840 0.485894 Cu\n0.979654 0.749160 0.014106 Cu\n0.020346 0.750840 0.514106 Cu\n0.699145 0.480386 0.844138 H\n0.300855 0.019614 0.344138 H\n0.800855 0.980386 0.155862 H\n0.199145 0.519614 0.655862 H\n0.692831 0.652232 0.925727 H\n0.307169 0.847768 0.425727 H\n0.807169 0.152232 0.074273 H\n0.192831 0.347768 0.574273 H\n0.270727 0.275788 0.878408 H\n0.729273 0.224212 0.378408 H\n0.229273 0.775788 0.121592 H\n0.770727 0.724212 0.621592 H\n0.272614 0.101516 0.796878 H\n0.727386 0.398484 0.296878 H\n0.227386 0.601516 0.203122 H\n0.772614 0.898484 0.703122 H\n0.191976 0.591628 0.764658 H\n0.808024 0.908372 0.264658 H\n0.308024 0.091628 0.235342 H\n0.691976 0.408372 0.735342 H\n0.988574 0.778137 0.816566 C\n0.011426 0.721863 0.316566 C\n0.511426 0.278137 0.183434 C\n0.488574 0.221863 0.683434 C\n0.822917 0.654696 0.852424 C\n0.177083 0.845304 0.352424 C\n0.677083 0.154696 0.147576 C\n0.322917 0.345304 0.647576 C\n0.826543 0.749207 0.897970 C\n0.173457 0.750793 0.397970 C\n0.673457 0.249207 0.102030 C\n0.326543 0.250793 0.602030 C\n0.997383 0.969719 0.907745 C\n0.002617 0.530281 0.407745 C\n0.502617 0.469719 0.092255 C\n0.497383 0.030281 0.592255 C\n0.151527 0.098119 0.871089 C\n0.848473 0.401881 0.371089 C\n0.348473 0.598119 0.128911 C\n0.651527 0.901881 0.628911 C\n0.148164 0.003831 0.825373 C\n0.851836 0.496169 0.325373 C\n0.351836 0.503831 0.174627 C\n0.648164 0.996169 0.674627 C\n0.015301 0.092106 0.966067 S\n0.984699 0.407894 0.466067 S\n0.484699 0.592106 0.033933 S\n0.515301 0.907894 0.533933 S\n0.981648 0.674217 0.771432 O\n0.018352 0.825783 0.271432 O\n0.518352 0.174217 0.228568 O\n0.481648 0.325783 0.728568 O\n",
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],
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"density": 2.008725501856052,
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"formula_full": "Cu4 H20 C24 S4 O4",
"formula_reduced": "CuH5C6SO",
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"energy": -353.19313945,
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"updated_at": "2021-11-28T01:36:42.743000Z",
"spacegroup": 19
},
{
"id": "mp-1211338",
"created_at": "2022-09-04T14:44:19.616397Z",
"structure_string": "K2 Tm2 C4 O12\n1.0\n4.727849 4.247038 0.000000\n-4.727849 4.247038 0.000000\n0.000000 2.491395 6.498376\nK Tm C O\n2 2 4 12\ndirect\n0.620271 0.379729 0.750000 K\n0.379729 0.620271 0.250000 K\n0.095932 0.904068 0.750000 Tm\n0.904068 0.095932 0.250000 Tm\n0.645855 0.890815 0.754761 C\n0.354145 0.109185 0.245239 C\n0.109185 0.354145 0.745239 C\n0.890815 0.645855 0.254761 C\n0.441062 0.895326 0.777917 O\n0.558938 0.104674 0.222083 O\n0.104674 0.558938 0.722083 O\n0.895326 0.441062 0.277917 O\n0.718180 0.751965 0.881980 O\n0.281820 0.248035 0.118020 O\n0.248035 0.281820 0.618020 O\n0.751965 0.718180 0.381980 O\n0.798725 0.033189 0.603219 O\n0.201275 0.966811 0.396781 O\n0.966811 0.201275 0.896781 O\n0.033189 0.798725 0.103219 O\n",
"nsites": 20,
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"elements": [
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],
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"volume_molar": 7.8578816395326445,
"formula_full": "K2 Tm2 C4 O12",
"formula_reduced": "KTm(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.08778943,
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"updated_at": "2021-11-28T01:36:20.510000Z",
"spacegroup": 15
},
{
"id": "mp-39886",
"created_at": "2022-09-04T14:44:30.847524Z",
"structure_string": "Ba1 Ca1 La1 Bi1 O6\n1.0\n0.000000 4.302942 4.302942\n4.302942 0.000000 4.302942\n4.302942 4.302942 0.000000\nBa Ca La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Bi\n0.243071 0.243071 0.756929 O\n0.756929 0.243071 0.243071 O\n0.243071 0.756929 0.243071 O\n0.756929 0.243071 0.756929 O\n0.243071 0.756929 0.756929 O\n0.756929 0.756929 0.243071 O\n",
"nsites": 10,
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"elements": [
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"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.474631865230352,
"density_atomic": 0.06275864058034383,
"volume": 159.34060883931934,
"volume_molar": 9.595715752144812,
"formula_full": "Ba1 Ca1 La1 Bi1 O6",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.63818133,
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"updated_at": "2021-11-28T01:36:40.469000Z",
"spacegroup": 216
},
{
"id": "mp-1199400",
"created_at": "2022-09-04T14:44:30.803241Z",
"structure_string": "Zn2 Co2 P4 H24 O22\n1.0\n7.584601 -0.037666 0.130625\n0.355494 7.701127 0.173977\n0.013101 -0.029231 9.528799\nZn Co P H O\n2 2 4 24 22\ndirect\n0.999260 0.496190 0.248544 Zn\n0.000740 0.503810 0.751456 Zn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.125251 0.276904 0.491524 P\n0.874749 0.723096 0.508476 P\n0.228309 0.613057 0.985968 P\n0.771691 0.386943 0.014032 P\n0.209025 0.109858 0.488214 H\n0.790975 0.890142 0.511786 H\n0.400232 0.676540 0.971976 H\n0.599768 0.323460 0.028024 H\n0.388745 0.592834 0.242881 H\n0.611255 0.407166 0.757119 H\n0.597662 0.581177 0.234218 H\n0.402338 0.418823 0.765782 H\n0.752790 0.267466 0.406276 H\n0.247210 0.732534 0.593724 H\n0.574577 0.185700 0.356931 H\n0.425423 0.814300 0.643069 H\n0.663210 0.936623 0.108084 H\n0.336790 0.063377 0.891916 H\n0.765439 0.761913 0.065096 H\n0.234561 0.238087 0.934904 H\n0.960578 0.119462 0.727822 H\n0.039422 0.880538 0.272178 H\n0.958685 0.913154 0.736705 H\n0.041315 0.086846 0.263295 H\n0.375156 0.022780 0.206988 H\n0.624844 0.977220 0.793012 H\n0.490947 0.891158 0.292422 H\n0.509053 0.108842 0.707578 H\n0.988612 0.278503 0.369091 O\n0.011388 0.721497 0.630909 O\n0.035417 0.288548 0.637960 O\n0.964583 0.711452 0.362040 O\n0.256617 0.415390 0.462422 O\n0.743383 0.584610 0.537578 O\n0.092094 0.755921 0.952229 O\n0.907906 0.244079 0.047771 O\n0.218248 0.467137 0.874685 O\n0.781752 0.532863 0.125315 O\n0.217938 0.539102 0.138011 O\n0.782062 0.460898 0.861989 O\n0.496679 0.623367 0.294315 O\n0.503321 0.376633 0.705685 O\n0.624160 0.263405 0.425755 O\n0.375840 0.736595 0.574245 O\n0.748645 0.886147 0.038677 O\n0.251355 0.113853 0.961323 O\n0.916513 0.019484 0.785706 O\n0.083487 0.980516 0.214294 O\n0.494523 0.005783 0.245594 O\n0.505477 0.994217 0.754406 O\n",
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],
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"density": 2.2332968597156553,
"density_atomic": 0.09699522151743542,
"volume": 556.7284568786021,
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"formula_full": "Zn2 Co2 P4 H24 O22",
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"spacegroup": 2
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{
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"structure_string": "Sr4 Eu2 W2 O12\n1.0\n5.880242 0.009137 -0.014530\n-0.008322 6.071814 0.010010\n-0.047189 -0.010873 8.435137\nSr Eu W O\n4 2 2 12\ndirect\n0.514097 0.552832 0.249385 Sr\n0.985873 0.052760 0.250430 Sr\n0.485903 0.447168 0.750615 Sr\n0.014127 0.947240 0.749570 Sr\n0.000000 0.500000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.228845 0.179224 0.950080 O\n0.271050 0.679119 0.549909 O\n0.771155 0.820776 0.049920 O\n0.728950 0.320881 0.450091 O\n0.328026 0.728984 0.944424 O\n0.171929 0.228964 0.555576 O\n0.671974 0.271016 0.055576 O\n0.828071 0.771036 0.444424 O\n0.401545 0.965637 0.222083 O\n0.098452 0.465632 0.277946 O\n0.598455 0.034363 0.777917 O\n0.901548 0.534368 0.722054 O\n",
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"elements": [
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],
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"volume": 301.1630146152834,
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"formula_full": "Sr4 Eu2 W2 O12",
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"updated_at": "2021-11-28T01:36:40.979000Z",
"spacegroup": 14
},
{
"id": "mp-1215630",
"created_at": "2022-09-04T14:44:31.067742Z",
"structure_string": "Zn4 Cd1 Se4 S1\n1.0\n-2.892680 -2.892680 0.000000\n0.000000 0.000000 -5.791475\n5.761179 -8.653859 -2.895738\nZn Cd Se S\n4 1 4 1\ndirect\n0.401293 0.407573 0.197414 Zn\n0.798586 0.798307 0.402828 Zn\n0.201414 0.201135 0.597172 Zn\n0.598707 0.604986 0.802586 Zn\n0.000000 0.988108 0.000000 Cd\n0.895437 0.157050 0.209127 Se\n0.301032 0.554546 0.397935 Se\n0.698967 0.952481 0.602065 Se\n0.104563 0.366176 0.790873 Se\n0.500000 0.719638 0.000000 S\n",
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],
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"density_atomic": 0.04140898921181607,
"volume": 241.49345807133335,
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"formula_full": "Zn4 Cd1 Se4 S1",
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{
"id": "mp-1202442",
"created_at": "2022-09-04T14:44:31.125754Z",
"structure_string": "Na4 Al4 Si6 O28\n1.0\n0.000000 9.282217 9.650325\n3.365808 0.000000 9.650325\n3.365808 9.282217 0.000000\nNa Al Si O\n4 4 6 28\ndirect\n0.148830 0.428169 0.933874 Na\n0.489127 0.933874 0.428169 Na\n0.821831 0.101170 0.760873 Na\n0.316126 0.760873 0.101170 Na\n0.427453 0.496629 0.760782 Al\n0.315136 0.760782 0.496629 Al\n0.753371 0.822547 0.934864 Al\n0.489218 0.934864 0.822547 Al\n0.752690 0.247310 0.247310 Si\n0.002690 0.497310 0.497310 Si\n0.426208 0.258405 0.991924 Si\n0.323463 0.991924 0.258405 Si\n0.991595 0.823792 0.926537 Si\n0.258076 0.926537 0.823792 Si\n0.659537 0.289688 0.475359 O\n0.575416 0.475359 0.289688 O\n0.960312 0.590463 0.674584 O\n0.774641 0.674584 0.590463 O\n0.467367 0.379048 0.894700 O\n0.258884 0.894700 0.379048 O\n0.870952 0.782633 0.991116 O\n0.355300 0.991116 0.782633 O\n0.187758 0.621647 0.881604 O\n0.308991 0.881604 0.621647 O\n0.628353 0.062242 0.941009 O\n0.368396 0.941009 0.062242 O\n0.421968 0.158677 0.878762 O\n0.540592 0.878762 0.158677 O\n0.091323 0.828032 0.709408 O\n0.371238 0.709408 0.828032 O\n0.182983 0.442979 0.259898 O\n0.114141 0.259898 0.442979 O\n0.807021 0.067017 0.135859 O\n0.990102 0.135859 0.067017 O\n0.036195 0.824043 0.413618 O\n0.726144 0.413618 0.824043 O\n0.425957 0.213805 0.523856 O\n0.836382 0.523856 0.213805 O\n0.584644 0.079696 0.479189 O\n0.856471 0.479189 0.079696 O\n0.170304 0.665356 0.393529 O\n0.770811 0.393529 0.665356 O\n",
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"formula_full": "Na4 Al4 Si6 O28",
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