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{
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{
"id": "mp-36903",
"created_at": "2022-09-04T14:46:20.126517Z",
"structure_string": "K2 N2 O6\n1.0\n5.456724 0.000000 0.000000\n0.000000 4.641090 0.000000\n0.000000 1.748757 6.819418\nK N O\n2 2 6\ndirect\n0.250000 0.222432 0.235898 K\n0.750000 0.777568 0.764102 K\n0.250000 0.183012 0.772374 N\n0.750000 0.816988 0.227626 N\n0.951496 0.733591 0.169070 O\n0.548504 0.733591 0.169070 O\n0.750000 0.990134 0.342288 O\n0.250000 0.009866 0.657712 O\n0.048504 0.266409 0.830930 O\n0.451496 0.266409 0.830930 O\n",
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{
"id": "mp-6265",
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"structure_string": "Ba2 Tb1 Sb1 O6\n1.0\n0.000000 4.272399 4.272399\n4.272399 0.000000 4.272399\n4.272399 4.272399 0.000000\nBa Tb Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Sb\n0.736233 0.263767 0.736233 O\n0.263767 0.263767 0.736233 O\n0.736233 0.736233 0.263767 O\n0.736233 0.263767 0.263767 O\n0.263767 0.736233 0.263767 O\n0.263767 0.736233 0.736233 O\n",
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"formula_full": "Ba2 Tb1 Sb1 O6",
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"updated_at": "2021-11-28T01:37:01.193000Z",
"spacegroup": 225
},
{
"id": "mp-1233257",
"created_at": "2022-09-04T14:46:20.689025Z",
"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-5.477139 0.822770 0.057041\n0.059202 -0.057068 -5.786099\n1.060263 -9.946154 -0.042328\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.609632 0.512809 0.678354 La\n0.092474 0.982327 0.693980 La\n0.495073 0.509292 0.292634 La\n0.979935 0.022951 0.308485 La\n0.282937 0.457089 0.910826 Mg\n0.862509 0.570771 0.072649 Ga\n0.536839 0.998527 0.492218 Ga\n0.045934 0.500485 0.495466 Fe\n0.368643 0.965952 0.073616 Fe\n0.655314 0.907782 0.688315 O\n0.137648 0.574080 0.719688 O\n0.400923 0.095753 0.270593 O\n0.894455 0.404294 0.241882 O\n0.763910 0.274774 0.508223 O\n0.202049 0.127825 0.908514 O\n0.195306 0.623131 0.066056 O\n0.793605 0.785592 0.452218 O\n0.306564 0.715062 0.448598 O\n0.702642 0.814944 0.134027 O\n0.646323 0.467545 0.914037 O\n0.277286 0.200920 0.529622 O\n",
"nsites": 21,
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"elements": [
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"Ga",
"Fe",
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],
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"density": 5.478002361610354,
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"formula_full": "La4 Mg1 Ga2 Fe2 O12",
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"updated_at": "2021-11-28T01:37:28.592000Z",
"spacegroup": 1
},
{
"id": "mp-555262",
"created_at": "2022-09-04T14:46:20.670068Z",
"structure_string": "Ba36 Fe16 S60\n1.0\n9.634319 0.000000 0.000000\n0.000000 12.719225 0.000000\n0.000000 0.000000 25.390131\nBa Fe S\n36 16 60\ndirect\n0.488901 0.320478 0.513143 Ba\n0.250000 0.555890 0.642500 Ba\n0.468828 0.869637 0.640376 Ba\n0.014824 0.801377 0.307102 Ba\n0.750000 0.461782 0.021678 Ba\n0.488901 0.179522 0.013143 Ba\n0.250000 0.538218 0.978322 Ba\n0.750000 0.038218 0.521678 Ba\n0.031172 0.630363 0.140376 Ba\n0.750000 0.475360 0.707825 Ba\n0.250000 0.944110 0.142500 Ba\n0.468828 0.630363 0.140376 Ba\n0.514824 0.198623 0.692898 Ba\n0.531172 0.369637 0.859624 Ba\n0.511099 0.820478 0.986857 Ba\n0.988901 0.820478 0.986857 Ba\n0.750000 0.024640 0.207825 Ba\n0.485176 0.801377 0.307102 Ba\n0.514824 0.301377 0.192898 Ba\n0.485176 0.698623 0.807102 Ba\n0.531172 0.130363 0.359624 Ba\n0.750000 0.055890 0.857500 Ba\n0.511099 0.679522 0.486857 Ba\n0.750000 0.444110 0.357500 Ba\n0.250000 0.961782 0.478322 Ba\n0.985176 0.301377 0.192898 Ba\n0.985176 0.198623 0.692898 Ba\n0.968828 0.130363 0.359624 Ba\n0.250000 0.975360 0.792175 Ba\n0.988901 0.679522 0.486857 Ba\n0.968828 0.369637 0.859624 Ba\n0.011099 0.320478 0.513143 Ba\n0.011099 0.179522 0.013143 Ba\n0.250000 0.524640 0.292175 Ba\n0.014824 0.698623 0.807102 Ba\n0.031172 0.869637 0.640376 Ba\n0.250000 0.080282 0.276300 Fe\n0.250000 0.368949 0.098816 Fe\n0.250000 0.322100 0.383984 Fe\n0.250000 0.516245 0.426742 Fe\n0.250000 0.177900 0.883984 Fe\n0.750000 0.822100 0.116016 Fe\n0.750000 0.631051 0.901184 Fe\n0.750000 0.677900 0.616016 Fe\n0.750000 0.868949 0.401184 Fe\n0.750000 0.580282 0.223700 Fe\n0.750000 0.483755 0.573258 Fe\n0.750000 0.016245 0.073258 Fe\n0.250000 0.983755 0.926742 Fe\n0.750000 0.919718 0.723700 Fe\n0.250000 0.419718 0.776300 Fe\n0.250000 0.131051 0.598816 Fe\n0.949519 0.917469 0.438708 S\n0.444175 0.448467 0.733041 S\n0.250000 0.722522 0.060089 S\n0.750000 0.739078 0.701901 S\n0.250000 0.993210 0.013098 S\n0.250000 0.682251 0.393937 S\n0.937353 0.926992 0.105091 S\n0.750000 0.953894 0.322921 S\n0.250000 0.260922 0.298099 S\n0.250000 0.301335 0.943576 S\n0.449519 0.082531 0.561292 S\n0.437353 0.073008 0.894909 S\n0.750000 0.222522 0.439911 S\n0.750000 0.696894 0.387298 S\n0.750000 0.182251 0.106063 S\n0.550481 0.917469 0.438708 S\n0.750000 0.277478 0.939911 S\n0.750000 0.006790 0.986902 S\n0.437353 0.426992 0.394909 S\n0.750000 0.243524 0.277463 S\n0.250000 0.303106 0.612702 S\n0.250000 0.743524 0.222537 S\n0.750000 0.026760 0.654433 S\n0.555825 0.551533 0.266959 S\n0.250000 0.973240 0.345567 S\n0.062647 0.426992 0.394909 S\n0.550481 0.582531 0.938708 S\n0.050481 0.417469 0.061292 S\n0.750000 0.801335 0.556424 S\n0.250000 0.198665 0.443576 S\n0.750000 0.803106 0.887298 S\n0.750000 0.317749 0.606063 S\n0.750000 0.698665 0.056424 S\n0.055825 0.051533 0.233041 S\n0.750000 0.473240 0.154433 S\n0.562647 0.926992 0.105091 S\n0.555825 0.948467 0.766959 S\n0.250000 0.756476 0.722537 S\n0.944175 0.551533 0.266959 S\n0.250000 0.777478 0.560089 S\n0.055825 0.448467 0.733041 S\n0.062647 0.073008 0.894909 S\n0.750000 0.493210 0.486902 S\n0.250000 0.506790 0.513098 S\n0.250000 0.046106 0.677079 S\n0.562647 0.573008 0.605091 S\n0.250000 0.239078 0.798099 S\n0.250000 0.526760 0.845567 S\n0.750000 0.256476 0.777463 S\n0.750000 0.760922 0.201901 S\n0.050481 0.082531 0.561292 S\n0.250000 0.196894 0.112702 S\n0.949519 0.582531 0.938708 S\n0.750000 0.546106 0.822921 S\n0.937353 0.573008 0.605091 S\n0.449519 0.417469 0.061292 S\n0.444175 0.051533 0.233041 S\n0.250000 0.817749 0.893937 S\n0.944175 0.948467 0.766959 S\n0.250000 0.453894 0.177079 S\n",
"nsites": 112,
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"elements": [
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"S"
],
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"density": 4.1421985393906064,
"density_atomic": 0.03599742280430727,
"volume": 3111.3338476719687,
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"formula_full": "Ba36 Fe16 S60",
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"energy": -646.9083377899999,
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"updated_at": "2021-11-28T01:37:28.805000Z",
"spacegroup": 62
},
{
"id": "mp-559928",
"created_at": "2022-09-04T14:46:20.740400Z",
"structure_string": "Si6 O12\n1.0\n4.605502 -7.976963 0.000000\n4.605502 7.976963 0.000000\n0.000000 0.000000 5.254573\nSi O\n6 12\ndirect\n0.883051 0.441526 0.250000 Si\n0.441526 0.883051 0.750000 Si\n0.441526 0.558474 0.750000 Si\n0.116949 0.558474 0.750000 Si\n0.558474 0.441526 0.250000 Si\n0.558474 0.116949 0.250000 Si\n0.762629 0.237371 0.250000 O\n0.237371 0.762629 0.750000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.525258 0.762629 0.750000 O\n0.474742 0.237371 0.250000 O\n0.762629 0.525258 0.250000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237371 0.474742 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
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"elements": [
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"density": 1.5505271501710527,
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"volume": 386.0841550371082,
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"formula_full": "Si6 O12",
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"spacegroup": 194
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{
"id": "mp-771487",
"created_at": "2022-09-04T14:46:20.853253Z",
"structure_string": "Na10 Mn4 P2 C8 O32\n1.0\n0.000000 7.075286 7.193400\n7.010207 0.000000 7.193400\n7.010207 7.075286 0.000000\nNa Mn P C O\n10 4 2 8 32\ndirect\n0.794819 0.794819 0.205181 Na\n0.791007 0.208993 0.791007 Na\n0.791365 0.208635 0.208635 Na\n0.542815 0.542815 0.957185 Na\n0.208635 0.791365 0.791365 Na\n0.539718 0.960282 0.960282 Na\n0.205181 0.205181 0.794819 Na\n0.208993 0.791007 0.208993 Na\n0.960282 0.539718 0.539718 Na\n0.957185 0.957185 0.542815 Na\n0.370327 0.376566 0.875836 Mn\n0.377271 0.875836 0.376566 Mn\n0.376566 0.370327 0.377271 Mn\n0.875836 0.377271 0.370327 Mn\n0.750000 0.750000 0.750000 P\n0.000000 0.000000 0.000000 P\n0.591103 0.593189 0.587798 C\n0.523536 0.163643 0.152925 C\n0.152925 0.159895 0.523536 C\n0.163643 0.523536 0.159895 C\n0.587798 0.227911 0.591103 C\n0.593189 0.591103 0.227911 C\n0.227911 0.587798 0.593189 C\n0.159895 0.152925 0.163643 C\n0.734708 0.476487 0.566300 O\n0.529562 0.023152 0.174729 O\n0.567766 0.726349 0.467150 O\n0.521519 0.279998 0.012156 O\n0.479014 0.573160 0.728673 O\n0.812074 0.561025 0.808371 O\n0.818529 0.808371 0.561025 O\n0.526258 0.190165 0.266112 O\n0.190165 0.526258 0.017465 O\n0.266112 0.017465 0.526258 O\n0.808371 0.818529 0.812074 O\n0.561025 0.812074 0.818529 O\n0.573160 0.479014 0.219153 O\n0.728673 0.219153 0.479014 O\n0.279998 0.521519 0.186327 O\n0.012156 0.186327 0.521519 O\n0.726349 0.567766 0.238735 O\n0.467150 0.238735 0.567766 O\n0.174729 0.272556 0.529562 O\n0.023152 0.529562 0.272556 O\n0.190000 0.933860 0.938691 O\n0.937449 0.938691 0.933860 O\n0.476487 0.734708 0.222505 O\n0.566300 0.222505 0.734708 O\n0.222505 0.566300 0.476487 O\n0.938691 0.937449 0.190000 O\n0.933860 0.190000 0.937449 O\n0.272556 0.174729 0.023152 O\n0.238735 0.467150 0.726349 O\n0.186327 0.012156 0.279998 O\n0.219153 0.728673 0.573160 O\n0.017465 0.266112 0.190165 O\n",
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"formula_full": "Na10 Mn4 P2 C8 O32",
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{
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"structure_string": "Na4 Al4 Si6 H4 O20\n1.0\n0.000000 8.972242 9.302624\n3.360620 0.000000 9.302624\n3.360620 8.972242 0.000000\nNa Al Si H O\n4 4 6 4 20\ndirect\n0.639838 0.429324 0.800697 Na\n0.130141 0.800697 0.429324 Na\n0.820676 0.610162 0.119859 Na\n0.449303 0.119859 0.610162 Na\n0.507567 0.682889 0.559984 Al\n0.249560 0.559984 0.682889 Al\n0.567111 0.742433 0.000440 Al\n0.690016 0.000440 0.742433 Al\n0.745104 0.684125 0.556747 Si\n0.014024 0.556747 0.684125 Si\n0.565875 0.504896 0.235976 Si\n0.693253 0.235976 0.504896 Si\n0.000329 0.999671 0.999671 Si\n0.250329 0.249671 0.249671 Si\n0.142278 0.210857 0.993205 H\n0.653660 0.993205 0.210857 H\n0.039143 0.107722 0.596340 H\n0.256795 0.596340 0.107722 H\n0.638185 0.666122 0.768887 O\n0.926807 0.768887 0.666122 O\n0.583878 0.611815 0.323193 O\n0.481113 0.323193 0.611815 O\n0.638683 0.735410 0.488210 O\n0.137698 0.488210 0.735410 O\n0.514590 0.611317 0.112302 O\n0.761790 0.112302 0.611317 O\n0.626535 0.446958 0.571131 O\n0.355376 0.571131 0.446958 O\n0.803042 0.623465 0.894624 O\n0.678869 0.894624 0.623465 O\n0.018206 0.448888 0.335711 O\n0.197195 0.335711 0.448888 O\n0.801112 0.231794 0.052805 O\n0.914289 0.052805 0.231794 O\n0.329766 0.029080 0.204905 O\n0.436250 0.204905 0.029080 O\n0.220920 0.920234 0.813750 O\n0.045095 0.813750 0.920234 O\n",
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"formula_full": "Na4 Al4 Si6 H4 O20",
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{
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}