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{
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{
"id": "mp-1213418",
"created_at": "2022-09-04T14:44:03.353244Z",
"structure_string": "Cs2 Ho2 Nb12 Br36\n1.0\n4.966340 -8.601953 0.000000\n4.966340 8.601953 0.000000\n0.000000 0.000000 18.544895\nCs Ho Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.850425 0.038824 0.565043 Nb\n0.149575 0.961176 0.434957 Nb\n0.961176 0.811601 0.565043 Nb\n0.850425 0.811601 0.934957 Nb\n0.038824 0.188399 0.434957 Nb\n0.149575 0.188399 0.065043 Nb\n0.188399 0.149575 0.565043 Nb\n0.961176 0.149575 0.934957 Nb\n0.811601 0.850425 0.434957 Nb\n0.038824 0.850425 0.065043 Nb\n0.188399 0.038824 0.934957 Nb\n0.811601 0.961176 0.065043 Nb\n0.636686 0.086226 0.661760 Br\n0.363314 0.913774 0.338240 Br\n0.913774 0.550460 0.661760 Br\n0.636686 0.550460 0.838240 Br\n0.086226 0.449540 0.338240 Br\n0.363314 0.449540 0.161760 Br\n0.449540 0.363314 0.661760 Br\n0.913774 0.363314 0.838240 Br\n0.550460 0.636686 0.338240 Br\n0.086226 0.636686 0.161760 Br\n0.449540 0.086226 0.838240 Br\n0.550460 0.913774 0.161760 Br\n0.046684 0.232314 0.659471 Br\n0.953316 0.767686 0.340529 Br\n0.767686 0.814370 0.659471 Br\n0.046684 0.814370 0.840529 Br\n0.232314 0.185630 0.340529 Br\n0.953316 0.185630 0.159471 Br\n0.185630 0.953316 0.659471 Br\n0.767686 0.953316 0.840529 Br\n0.814370 0.046684 0.340529 Br\n0.232314 0.046684 0.159471 Br\n0.185630 0.232314 0.840529 Br\n0.814370 0.767686 0.159471 Br\n0.276641 0.416017 0.501111 Br\n0.723359 0.583983 0.498889 Br\n0.583983 0.860625 0.501111 Br\n0.276641 0.860625 0.998889 Br\n0.416017 0.139375 0.498889 Br\n0.723359 0.139375 0.001111 Br\n0.139375 0.723359 0.501111 Br\n0.583983 0.723359 0.998889 Br\n0.860625 0.276641 0.498889 Br\n0.416017 0.276641 0.001111 Br\n0.139375 0.416017 0.998889 Br\n0.860625 0.583983 0.001111 Br\n",
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"elements": [
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"Ho",
"Nb",
"Br"
],
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"density": 4.807271713603186,
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"volume": 1584.4841095414367,
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"formula_full": "Cs2 Ho2 Nb12 Br36",
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"formula_anonymous": "ABC6D18",
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"updated_at": "2021-11-28T01:36:37.115000Z",
"spacegroup": 163
},
{
"id": "mp-1199288",
"created_at": "2022-09-04T14:44:13.400949Z",
"structure_string": "Sr26 Hg116\n1.0\n0.000000 -0.000000 -15.774717\n-8.538670 -14.789406 0.000000\n-8.538670 14.789406 -0.000000\nSr Hg\n26 116\ndirect\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.750000 0.459304 0.918605 Sr\n0.750000 0.459304 0.540696 Sr\n0.750000 0.081395 0.540696 Sr\n0.250000 0.540696 0.081395 Sr\n0.250000 0.540696 0.459304 Sr\n0.250000 0.918605 0.459304 Sr\n0.750000 0.124795 0.249589 Sr\n0.750000 0.124791 0.875209 Sr\n0.750000 0.750411 0.875205 Sr\n0.250000 0.875205 0.750411 Sr\n0.250000 0.875209 0.124791 Sr\n0.250000 0.249589 0.124795 Sr\n0.557441 0.792370 0.584742 Sr\n0.557438 0.792373 0.207627 Sr\n0.557441 0.415258 0.207629 Sr\n0.442559 0.207629 0.415258 Sr\n0.442562 0.207627 0.792373 Sr\n0.442559 0.584742 0.792370 Sr\n0.057441 0.207629 0.415258 Sr\n0.057438 0.207627 0.792373 Sr\n0.057441 0.584742 0.792370 Sr\n0.942559 0.792370 0.584742 Sr\n0.942562 0.792373 0.207627 Sr\n0.942559 0.415258 0.207629 Sr\n0.750000 1.000000 0.000000 Hg\n0.250000 0.000000 1.000000 Hg\n0.250000 0.666666 0.333334 Hg\n0.750000 0.333334 0.666666 Hg\n0.592468 0.666672 0.333328 Hg\n0.407532 0.333328 0.666672 Hg\n0.092468 0.333328 0.666672 Hg\n0.907532 0.666672 0.333328 Hg\n0.500000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 -0.000000 0.500000 Hg\n0.750000 0.733849 0.467699 Hg\n0.750000 0.733853 0.266147 Hg\n0.750000 0.532301 0.266151 Hg\n0.250000 0.266151 0.532301 Hg\n0.250000 0.266147 0.733853 Hg\n0.250000 0.467699 0.733849 Hg\n0.500000 0.800588 0.999999 Hg\n0.500000 0.199412 0.199412 Hg\n0.500000 0.999999 0.800588 Hg\n0.500000 0.199412 0.000001 Hg\n0.500000 0.000001 0.199412 Hg\n0.500000 0.800588 0.800588 Hg\n0.000000 0.199412 0.000001 Hg\n-0.000000 0.800588 0.800588 Hg\n-0.000000 0.000001 0.199412 Hg\n-0.000000 0.800588 0.999999 Hg\n0.000000 0.999999 0.800588 Hg\n-0.000000 0.199412 0.199412 Hg\n0.750000 0.920466 0.648578 Hg\n0.750000 0.728115 0.079530 Hg\n0.750000 0.351420 0.271889 Hg\n0.750000 0.728111 0.648580 Hg\n0.750000 0.351422 0.079534 Hg\n0.750000 0.920470 0.271885 Hg\n0.250000 0.079534 0.351422 Hg\n0.250000 0.271885 0.920470 Hg\n0.250000 0.648580 0.728111 Hg\n0.250000 0.271889 0.351420 Hg\n0.250000 0.648578 0.920466 Hg\n0.250000 0.079530 0.728115 Hg\n0.655961 0.906854 0.813708 Hg\n0.655961 0.906853 0.093147 Hg\n0.655961 0.186292 0.093146 Hg\n0.344039 0.093146 0.186292 Hg\n0.344039 0.093147 0.906853 Hg\n0.344039 0.813708 0.906854 Hg\n0.155961 0.093146 0.186292 Hg\n0.155961 0.093147 0.906853 Hg\n0.155961 0.813708 0.906854 Hg\n0.844039 0.906854 0.813708 Hg\n0.844039 0.906853 0.093147 Hg\n0.844039 0.186292 0.093146 Hg\n0.648568 0.562215 0.124429 Hg\n0.648566 0.562218 0.437782 Hg\n0.648568 0.875571 0.437785 Hg\n0.351432 0.437785 0.875571 Hg\n0.351434 0.437782 0.562218 Hg\n0.351432 0.124429 0.562215 Hg\n0.148568 0.437785 0.875571 Hg\n0.148566 0.437782 0.562218 Hg\n0.148568 0.124429 0.562215 Hg\n0.851432 0.562215 0.124429 Hg\n0.851434 0.562218 0.437782 Hg\n0.851432 0.875571 0.437785 Hg\n0.555874 0.400100 0.800207 Hg\n0.555864 0.400100 0.599900 Hg\n0.555874 0.199793 0.599900 Hg\n0.444126 0.599900 0.199793 Hg\n0.444136 0.599900 0.400100 Hg\n0.444126 0.800207 0.400100 Hg\n0.055874 0.599900 0.199793 Hg\n0.055864 0.599900 0.400100 Hg\n0.055874 0.800207 0.400100 Hg\n0.944126 0.400100 0.800207 Hg\n0.944136 0.400100 0.599900 Hg\n0.944126 0.199793 0.599900 Hg\n0.659680 0.234099 0.468194 Hg\n0.659681 0.234095 0.765905 Hg\n0.659680 0.531806 0.765901 Hg\n0.340320 0.765901 0.531806 Hg\n0.340319 0.765905 0.234095 Hg\n0.340320 0.468194 0.234099 Hg\n0.159680 0.765901 0.531806 Hg\n0.159681 0.765905 0.234095 Hg\n0.159680 0.468194 0.234099 Hg\n0.840320 0.234099 0.468194 Hg\n0.840319 0.234095 0.765905 Hg\n0.840320 0.531806 0.765901 Hg\n0.605097 0.634941 0.960312 Hg\n0.605095 0.325375 0.365061 Hg\n0.605096 0.039685 0.674627 Hg\n0.605096 0.325373 0.960315 Hg\n0.605097 0.039688 0.365059 Hg\n0.605095 0.634939 0.674625 Hg\n0.394903 0.365059 0.039688 Hg\n0.394905 0.674625 0.634939 Hg\n0.394904 0.960315 0.325373 Hg\n0.394904 0.674627 0.039685 Hg\n0.394903 0.960312 0.634941 Hg\n0.394905 0.365061 0.325375 Hg\n0.105097 0.365059 0.039688 Hg\n0.105095 0.674625 0.634939 Hg\n0.105096 0.960315 0.325373 Hg\n0.105096 0.674627 0.039685 Hg\n0.105097 0.960312 0.634941 Hg\n0.105095 0.365061 0.325375 Hg\n0.894903 0.634941 0.960312 Hg\n0.894905 0.325375 0.365061 Hg\n0.894904 0.039685 0.674627 Hg\n0.894904 0.325373 0.960315 Hg\n0.894903 0.039688 0.365059 Hg\n0.894905 0.634939 0.674625 Hg\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.647532940173255,
"density_atomic": 0.035641486693769625,
"volume": 3984.1211232308824,
"volume_molar": 16.896435358440623,
"formula_full": "Sr26 Hg116",
"formula_reduced": "Sr13Hg58",
"formula_anonymous": "A13B58",
"energy": -120.05681049,
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"updated_at": "2021-11-28T01:36:28.247000Z",
"spacegroup": 194
},
{
"id": "mp-1246171",
"created_at": "2022-09-04T14:44:03.509381Z",
"structure_string": "Ca14 Zr2 N12\n1.0\n0.000000 -6.396000 0.000000\n-5.897204 -3.198000 -6.537317\n5.897204 -3.198000 -6.537317\nCa Zr N\n14 2 12\ndirect\n0.280905 0.957904 0.042096 Ca\n0.719095 0.042096 0.957904 Ca\n0.219095 0.457904 0.542096 Ca\n0.780905 0.542096 0.457904 Ca\n0.734142 0.150805 0.606577 Ca\n0.508477 0.606577 0.150805 Ca\n0.765858 0.893423 0.349195 Ca\n0.991523 0.349195 0.893423 Ca\n0.265858 0.849195 0.393423 Ca\n0.491523 0.393423 0.849195 Ca\n0.234142 0.106577 0.650805 Ca\n0.008477 0.650805 0.106577 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.030082 0.062185 0.279293 N\n0.628441 0.279293 0.062185 N\n0.469918 0.220707 0.437815 N\n0.871559 0.437815 0.220707 N\n0.969918 0.937815 0.720707 N\n0.371559 0.720707 0.937815 N\n0.530082 0.779293 0.562185 N\n0.128441 0.562185 0.779293 N\n0.879001 0.342976 0.657024 N\n0.120999 0.657024 0.342976 N\n0.620999 0.842976 0.157024 N\n0.379001 0.157024 0.842976 N\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.0695802057913943,
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"volume": 493.15580197365705,
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"formula_full": "Ca14 Zr2 N12",
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"spacegroup": 72
},
{
"id": "mp-1113585",
"created_at": "2022-09-04T14:44:03.594559Z",
"structure_string": "Cs2 La1 Ag1 Cl6\n1.0\n0.000000 5.552262 5.552262\n5.552262 0.000000 5.552262\n5.552262 5.552262 0.000000\nCs La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ag\n0.749991 0.250009 0.250009 Cl\n0.250009 0.250009 0.749991 Cl\n0.250009 0.749991 0.749991 Cl\n0.250009 0.749991 0.250009 Cl\n0.749991 0.250009 0.749991 Cl\n0.749991 0.749991 0.250009 Cl\n",
"nsites": 10,
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"volume": 342.32597193739286,
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"energy": -42.98450264,
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"updated_at": "2021-11-28T01:36:21.452000Z",
"spacegroup": 225
},
{
"id": "mp-1078734",
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"structure_string": "Co1 I3 N6\n1.0\n0.000000 3.982626 3.982626\n3.982626 0.000000 3.982626\n3.982626 3.982626 0.000000\nCo I N\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 I\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.760823 0.760823 0.239177 N\n0.239177 0.760823 0.239177 N\n0.760823 0.239177 0.239177 N\n0.239177 0.239177 0.760823 N\n0.760823 0.239177 0.760823 N\n0.239177 0.760823 0.760823 N\n",
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"volume": 126.33933005213603,
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"formula_full": "Co1 I3 N6",
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"spacegroup": 225
},
{
"id": "mp-1209038",
"created_at": "2022-09-04T14:44:04.010874Z",
"structure_string": "Sm12 Co4 Sn2\n1.0\n-4.782164 4.955847 5.119475\n4.782164 -4.955847 5.119475\n4.782164 4.955847 -5.119475\nSm Co Sn\n12 4 2\ndirect\n0.185915 0.288714 0.474628 Sm\n0.814085 0.711286 0.525372 Sm\n0.185915 0.711286 0.897201 Sm\n0.814085 0.288714 0.102799 Sm\n0.438273 0.229988 0.208285 Sm\n0.561727 0.770012 0.791715 Sm\n0.021704 0.229988 0.791715 Sm\n0.978296 0.770012 0.208285 Sm\n0.317543 0.626074 0.308531 Sm\n0.682457 0.373926 0.691469 Sm\n0.317543 0.009012 0.691469 Sm\n0.682457 0.990988 0.308531 Sm\n0.107987 0.607987 0.500000 Co\n0.892013 0.392013 0.500000 Co\n0.372275 0.000000 0.372275 Co\n0.627725 0.000000 0.627725 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Sm-Sn",
"density": 7.792458871891804,
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"volume": 485.3195360388188,
"volume_molar": 16.23701422002033,
"formula_full": "Sm12 Co4 Sn2",
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{
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