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{
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{
"id": "mp-1196885",
"created_at": "2022-09-04T14:43:49.842473Z",
"structure_string": "Nd4 B4 Mo4 O24\n1.0\n4.174104 0.000000 0.000000\n0.000000 10.301348 0.000000\n0.000000 5.429506 10.744409\nNd B Mo O\n4 4 4 24\ndirect\n0.706044 0.805197 0.029758 Nd\n0.206044 0.194803 0.470242 Nd\n0.293956 0.194803 0.970242 Nd\n0.793956 0.805197 0.529758 Nd\n0.829746 0.004480 0.190613 B\n0.329746 0.995520 0.309387 B\n0.170254 0.995520 0.809387 B\n0.670254 0.004480 0.690613 B\n0.799055 0.354684 0.182666 Mo\n0.299055 0.645316 0.317334 Mo\n0.200945 0.645316 0.817334 Mo\n0.700945 0.354684 0.682666 Mo\n0.156508 0.031599 0.199122 O\n0.656508 0.968401 0.300878 O\n0.843492 0.968401 0.800878 O\n0.343492 0.031599 0.699122 O\n0.725559 0.001427 0.086456 O\n0.225559 0.998573 0.413544 O\n0.274441 0.998573 0.913544 O\n0.774441 0.001427 0.586456 O\n0.224643 0.337954 0.199442 O\n0.724643 0.662046 0.300558 O\n0.775357 0.662046 0.800558 O\n0.275357 0.337954 0.699442 O\n0.214279 0.741465 0.147701 O\n0.714279 0.258535 0.352299 O\n0.785721 0.258535 0.852299 O\n0.285721 0.741465 0.647701 O\n0.727339 0.545668 0.103972 O\n0.227339 0.454332 0.396028 O\n0.272661 0.454332 0.896028 O\n0.772661 0.545668 0.603972 O\n0.716378 0.259251 0.090659 O\n0.216378 0.740749 0.409341 O\n0.283622 0.740749 0.909341 O\n0.783622 0.259251 0.590659 O\n",
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],
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"updated_at": "2021-11-28T01:36:20.206000Z",
"spacegroup": 14
},
{
"id": "mp-1112882",
"created_at": "2022-09-04T14:43:50.054764Z",
"structure_string": "Cs2 Cu1 Sb1 I6\n1.0\n0.000000 5.930141 5.930141\n5.930141 0.000000 5.930141\n5.930141 5.930141 0.000000\nCs Cu Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741968 0.258032 0.258032 I\n0.258032 0.258032 0.741968 I\n0.258032 0.741968 0.741968 I\n0.258032 0.741968 0.258032 I\n0.741968 0.258032 0.741968 I\n0.741968 0.741968 0.258032 I\n",
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"I"
],
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"density": 4.827490756914481,
"density_atomic": 0.02397590148310374,
"volume": 417.0854642127715,
"volume_molar": 25.117473744392523,
"formula_full": "Cs2 Cu1 Sb1 I6",
"formula_reduced": "Cs2CuSbI6",
"formula_anonymous": "ABC2D6",
"energy": -29.09448198,
"energy_per_atom": -2.909448198,
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"updated_at": "2021-11-28T01:36:19.413000Z",
"spacegroup": 225
},
{
"id": "mp-685339",
"created_at": "2022-09-04T14:43:50.056167Z",
"structure_string": "Bi36 Ir36 O123\n1.0\n6.371111 -0.000015 3.678436\n2.123689 6.006745 3.678436\n0.020220 0.014298 66.176819\nBi Ir O\n36 36 123\ndirect\n0.503112 0.986689 0.056345 Bi\n0.503104 0.503104 0.056344 Bi\n0.508167 0.508167 0.108389 Bi\n0.986689 0.503112 0.056345 Bi\n0.501485 0.501485 0.165976 Bi\n0.499937 0.000151 0.277775 Bi\n0.500542 0.500542 0.222042 Bi\n0.501488 0.003263 0.165974 Bi\n0.499934 0.499934 0.277776 Bi\n0.003263 0.501488 0.165974 Bi\n0.500025 0.500025 0.333324 Bi\n0.500009 0.500009 0.388883 Bi\n0.000040 0.500038 0.499987 Bi\n0.000151 0.499937 0.277775 Bi\n0.500002 0.500002 0.444443 Bi\n0.500012 0.999998 0.388883 Bi\n0.999998 0.500012 0.388883 Bi\n0.500038 0.500038 0.499987 Bi\n0.500114 0.500114 0.555518 Bi\n0.500038 0.000040 0.499987 Bi\n0.500022 0.500022 0.611118 Bi\n0.499445 0.499445 0.666854 Bi\n0.500017 -0.000067 0.611117 Bi\n0.498541 0.498541 0.722931 Bi\n-0.000067 0.500017 0.611117 Bi\n0.491153 0.491153 0.780724 Bi\n0.498536 0.996575 0.722929 Bi\n0.996575 0.498536 0.722929 Bi\n0.495376 0.495376 0.833037 Bi\n0.497164 0.014764 0.943433 Bi\n0.496095 0.496095 0.890193 Bi\n0.495358 0.011942 0.833035 Bi\n0.011942 0.495358 0.833035 Bi\n0.497172 0.497172 0.943432 Bi\n0.500285 0.500285 0.999905 Bi\n0.014764 0.497164 0.943433 Bi\n0.000135 0.000135 0.000021 Ir\n0.499548 0.000134 0.000020 Ir\n0.000134 0.499548 0.000020 Ir\n0.000148 0.000148 0.055505 Ir\n0.499968 0.999589 0.111204 Ir\n0.999589 0.499968 0.111204 Ir\n0.499610 0.000265 0.222206 Ir\n0.999590 0.999590 0.111204 Ir\n0.000265 0.499610 0.222206 Ir\n0.000000 0.000000 0.277776 Ir\n0.999784 0.999784 0.166736 Ir\n0.500053 0.000154 0.333294 Ir\n0.000263 0.000263 0.222206 Ir\n0.000154 0.500053 0.333294 Ir\n0.000031 0.000031 0.499990 Ir\n0.500029 -0.000056 0.444454 Ir\n0.000153 0.000153 0.333294 Ir\n-0.000056 0.500029 0.444454 Ir\n0.000056 0.000056 0.388872 Ir\n0.500120 0.000315 0.555471 Ir\n-0.000059 -0.000059 0.444454 Ir\n0.000315 0.500120 0.555471 Ir\n0.000147 0.000147 0.722173 Ir\n0.000318 0.000318 0.555471 Ir\n0.500347 0.999963 0.666635 Ir\n0.000151 0.000151 0.611059 Ir\n0.999963 0.500347 0.666635 Ir\n0.999963 0.999963 0.666635 Ir\n0.499848 -0.000233 0.777847 Ir\n-0.000233 0.499848 0.777847 Ir\n0.500773 0.999828 0.888841 Ir\n-0.000231 -0.000231 0.777847 Ir\n0.999828 0.500773 0.888841 Ir\n0.999923 0.999923 0.833361 Ir\n0.999666 0.999666 0.944557 Ir\n0.999830 0.999830 0.888842 Ir\n0.084271 0.084271 0.074002 O\n0.081464 0.665633 0.009698 O\n0.367419 0.367419 0.044193 O\n0.084273 0.665444 0.074002 O\n0.665633 0.081464 0.009698 O\n0.330998 0.330998 0.102206 O\n0.081804 0.081804 0.185367 O\n0.084653 0.667546 0.120028 O\n0.330031 0.919268 0.036824 O\n0.665444 0.084273 0.074002 O\n0.665623 0.665623 0.009699 O\n0.081806 0.668102 0.185366 O\n0.330999 0.918137 0.102206 O\n0.667546 0.084653 0.120028 O\n0.919268 0.330031 0.036824 O\n0.387253 0.387253 0.148695 O\n0.081647 0.081647 0.296498 O\n0.331079 0.331079 0.213237 O\n0.081513 0.668484 0.231281 O\n0.332986 0.917331 0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 O\n0.624803 0.624803 0.402844 O\n0.375278 0.375278 0.486017 O\n0.918229 0.331867 0.370184 O\n0.081683 0.668153 0.518720 O\n0.331676 0.918436 0.435358 O\n0.331793 0.918225 0.481306 O\n0.081847 0.081847 0.629826 O\n0.331568 0.331568 0.546487 O\n0.081557 0.668380 0.564632 O\n0.668153 0.081683 0.518720 O\n0.918436 0.331676 0.435358 O\n0.668357 0.668357 0.453525 O\n0.918233 0.918233 0.370185 O\n0.331559 0.918474 0.546487 O\n0.668380 0.081557 0.564632 O\n0.918225 0.331793 0.481306 O\n0.375285 0.375285 0.597127 O\n0.624752 0.624752 0.513972 O\n0.081852 0.667875 0.629826 O\n0.331863 0.918166 0.592421 O\n0.331663 0.331663 0.657598 O\n0.082943 0.082943 0.740820 O\n0.081579 0.668627 0.675688 O\n0.918228 0.918228 0.481306 O\n0.667875 0.081852 0.629826 O\n0.918474 0.331559 0.546487 O\n0.668371 0.668371 0.564633 O\n0.668627 0.081579 0.675688 O\n0.918166 0.331863 0.592421 O\n0.624409 0.624409 0.625197 O\n0.373105 0.373105 0.708965 O\n0.082946 0.666731 0.740820 O\n0.331665 0.918293 0.657599 O\n0.332758 0.332758 0.768819 O\n0.081445 0.081445 0.852028 O\n0.332155 0.917918 0.703557 O\n0.082054 0.669042 0.786651 O\n0.918172 0.918172 0.592420 O\n0.666731 0.082946 0.740820 O\n0.918293 0.331665 0.657599 O\n0.668624 0.668624 0.675687 O\n0.669042 0.082054 0.786651 O\n0.917918 0.332155 0.703557 O\n0.332758 0.915111 0.768819 O\n0.081444 0.668856 0.852029 O\n0.612825 0.612825 0.740169 O\n0.334619 0.334619 0.879467 O\n0.080743 0.080743 0.963221 O\n0.334793 0.915623 0.814884 O\n0.081289 0.668567 0.897954 O\n0.668856 0.081444 0.852029 O\n0.915111 0.332758 0.768819 O\n0.917920 0.917920 0.703557 O\n0.669040 0.669040 0.786651 O\n0.668567 0.081289 0.897954 O\n0.915623 0.334793 0.814884 O\n0.624943 0.624943 0.847241 O\n0.334623 0.915555 0.879468 O\n0.080746 0.669540 0.963220 O\n0.333994 0.333994 0.990374 O\n0.334364 0.915749 0.926015 O\n0.915555 0.334623 0.879468 O\n0.669540 0.080746 0.963220 O\n0.668569 0.668569 0.897953 O\n0.915624 0.915624 0.814884 O\n0.632244 0.632244 0.955919 O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
"nsites": 195,
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"Ir",
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],
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"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
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"energy": -1347.38475533,
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"spacegroup": 156
},
{
"id": "mp-1047532",
"created_at": "2022-09-04T14:43:50.059078Z",
"structure_string": "Y1 Ti1 W2 O8\n1.0\n5.066436 0.000000 0.000000\n-1.630891 5.316641 0.000000\n-0.011875 -1.644771 5.902537\nY Ti W O\n1 1 2 8\ndirect\n0.504100 0.107171 0.744581 Y\n0.986331 0.090319 0.247379 Ti\n0.719922 0.574876 0.369974 W\n0.223963 0.613141 0.060014 W\n0.661596 0.791942 0.648081 O\n0.782268 0.270009 0.468337 O\n0.634634 0.801565 0.162203 O\n0.823423 0.352667 0.050369 O\n0.176614 0.923486 0.975911 O\n0.270813 0.402874 0.795409 O\n0.290760 0.399969 0.274773 O\n0.125672 0.868076 0.381466 O\n",
"nsites": 12,
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],
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"volume": 158.99322373370245,
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"formula_full": "Y1 Ti1 W2 O8",
"formula_reduced": "YTi(WO4)2",
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"energy": -111.93179376,
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"spacegroup": 1
},
{
"id": "mp-1026776",
"created_at": "2022-09-04T14:43:50.117591Z",
"structure_string": "Li1 Mg14 Ga1\n1.0\n6.289228 0.000000 0.000000\n-3.144614 5.446631 -0.000000\n-0.000000 0.000000 10.358412\nLi Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.167001 0.833500 0.125000 Mg\n0.166278 0.833139 0.625000 Mg\n0.666500 0.332999 0.125000 Mg\n0.666861 0.333722 0.625000 Mg\n0.666500 0.833500 0.125000 Mg\n0.666861 0.833139 0.625000 Mg\n0.332365 0.167635 0.375474 Mg\n0.332365 0.167635 0.874526 Mg\n0.332365 0.664731 0.375474 Mg\n0.332365 0.664731 0.874526 Mg\n0.835269 0.167635 0.375474 Mg\n0.835269 0.167635 0.874526 Mg\n0.833333 0.666667 0.374343 Mg\n0.833333 0.666667 0.875657 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.9511826972930477,
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},
{
"id": "mp-1028048",
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"structure_string": "Y1 Mg14 Si1\n1.0\n6.436221 0.124246 0.000000\n-3.110510 5.387561 0.000000\n0.000000 0.000000 10.314411\nY Mg Si\n1 14 1\ndirect\n0.157536 0.328767 0.125000 Y\n0.166123 0.333061 0.625000 Mg\n0.162179 0.831089 0.625000 Mg\n0.658636 0.324317 0.125000 Mg\n0.664997 0.335273 0.625000 Mg\n0.658636 0.834318 0.125000 Mg\n0.664997 0.829724 0.625000 Mg\n0.335057 0.163648 0.377056 Mg\n0.335057 0.163648 0.872944 Mg\n0.335057 0.671410 0.377056 Mg\n0.335057 0.671410 0.872944 Mg\n0.832923 0.166462 0.382046 Mg\n0.832923 0.166462 0.867954 Mg\n0.840982 0.670491 0.366977 Mg\n0.840982 0.670491 0.883023 Mg\n0.178859 0.839429 0.125000 Si\n",
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"elements": [
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],
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},
{
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