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{
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"results": [
{
"id": "mp-1522323",
"created_at": "2022-09-04T14:39:19.447576Z",
"structure_string": "K4 Ba4 Sm4 Mn4 O24\n1.0\n8.466096 0.000000 0.000000\n0.000000 8.441227 0.000000\n0.000000 0.000000 8.464392\nK Ba Sm Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.977437 0.244129 0.257858 O\n0.022564 0.755871 0.257858 O\n0.022564 0.244129 0.742142 O\n0.977437 0.755871 0.742142 O\n0.255621 0.977661 0.234110 O\n0.255621 0.022339 0.765890 O\n0.744379 0.022339 0.234110 O\n0.744379 0.977661 0.765890 O\n0.241704 0.250672 0.977792 O\n0.758296 0.250672 0.022208 O\n0.241704 0.749328 0.022208 O\n0.758296 0.749328 0.977792 O\n0.522563 0.255871 0.242142 O\n0.477436 0.744129 0.242142 O\n0.477436 0.255871 0.757858 O\n0.522563 0.744129 0.757858 O\n0.244379 0.522339 0.265890 O\n0.244379 0.477661 0.734110 O\n0.755621 0.477661 0.265890 O\n0.755621 0.522339 0.734110 O\n0.258296 0.249328 0.522208 O\n0.741704 0.249328 0.477792 O\n0.258296 0.750672 0.477792 O\n0.741704 0.750672 0.522208 O\n",
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"elements": [
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"Ba",
"Sm",
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"O"
],
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"density": 5.245631086533786,
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"volume": 604.9013255965504,
"volume_molar": 9.107002321632542,
"formula_full": "K4 Ba4 Sm4 Mn4 O24",
"formula_reduced": "KBaSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -281.11243994,
"energy_per_atom": -7.0278109985,
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"energy_uncorrected": -257.95243994,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.056000Z",
"spacegroup": 48
},
{
"id": "mp-1522193",
"created_at": "2022-09-04T14:44:23.788614Z",
"structure_string": "K1 Ba1 Sm1 Mn1 O6\n1.0\n0.000000 -4.224454 -4.224454\n4.224454 0.000000 -4.224454\n4.224454 -4.224454 0.000000\nK Ba Sm Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 -0.000000 Mn\n0.772403 0.227597 0.227597 O\n0.227597 0.772403 0.772403 O\n0.772403 0.227597 0.772403 O\n0.227597 0.772403 0.227597 O\n0.772403 0.772403 0.227597 O\n0.227597 0.227597 0.772403 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Sm",
"Mn",
"O"
],
"chemical_system": "Ba-K-Mn-O-Sm",
"density": 5.2611482213307905,
"density_atomic": 0.066322096774599,
"volume": 150.77931015941502,
"volume_molar": 9.080142294756953,
"formula_full": "K1 Ba1 Sm1 Mn1 O6",
"formula_reduced": "KBaSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -70.38757916,
"energy_per_atom": -7.038757916,
"energy_above_hull": null,
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"energy_uncorrected": -64.59757916,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.299000Z",
"spacegroup": 216
},
{
"id": "mp-1192441",
"created_at": "2022-09-04T14:42:23.719442Z",
"structure_string": "K4 Ba4 Mn4 O16\n1.0\n0.000000 -5.914111 0.000000\n-7.911674 0.000000 0.000000\n0.000000 0.000000 -10.444200\nK Ba Mn O\n4 4 4 16\ndirect\n0.750000 0.660077 0.081390 K\n0.750000 0.160077 0.418610 K\n0.250000 0.339923 0.918610 K\n0.250000 0.839923 0.581390 K\n0.750000 0.992222 0.807780 Ba\n0.750000 0.492222 0.692220 Ba\n0.250000 0.007778 0.192220 Ba\n0.250000 0.507778 0.307780 Ba\n0.750000 0.232284 0.081913 Mn\n0.750000 0.732284 0.418087 Mn\n0.250000 0.767716 0.918087 Mn\n0.250000 0.267716 0.581913 Mn\n0.750000 0.304227 0.925788 O\n0.750000 0.804227 0.574212 O\n0.250000 0.695773 0.074212 O\n0.250000 0.195773 0.425788 O\n0.989972 0.300875 0.158348 O\n0.510028 0.800875 0.341652 O\n0.489972 0.699125 0.841652 O\n0.010028 0.199125 0.658348 O\n0.010028 0.699125 0.841652 O\n0.489972 0.199125 0.658348 O\n0.510028 0.300875 0.158348 O\n0.989972 0.800875 0.341652 O\n0.750000 0.015490 0.079347 O\n0.750000 0.515490 0.420653 O\n0.250000 0.984510 0.920653 O\n0.250000 0.484510 0.579347 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-K-Mn-O",
"density": 4.014478373635807,
"density_atomic": 0.05729609138627225,
"volume": 488.6895305167118,
"volume_molar": 10.510561216821264,
"formula_full": "K4 Ba4 Mn4 O16",
"formula_reduced": "KBaMnO4",
"formula_anonymous": "ABCD4",
"energy": -190.34698084,
"energy_per_atom": -6.798106458571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -172.68298084,
"band_gap": 1.8093,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.412000Z",
"spacegroup": 62
},
{
"id": "mp-1213587",
"created_at": "2022-09-04T14:43:54.124542Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58\n1.0\n7.142158 7.824797 0.000000\n-7.142158 7.824797 0.000000\n0.000000 6.048685 13.214019\nK Ba Na Ti Mn Si W O\n4 2 4 8 1 16 8 58\ndirect\n0.410209 0.410209 0.182328 K\n0.589791 0.589791 0.817672 K\n0.912590 0.912590 0.692761 K\n0.087410 0.087410 0.307239 K\n0.603983 0.603983 0.329762 Ba\n0.396017 0.396017 0.670238 Ba\n0.478017 0.971086 0.385294 Na\n0.521983 0.028914 0.614706 Na\n0.028914 0.521983 0.614706 Na\n0.971086 0.478017 0.385294 Na\n0.727215 0.272785 0.500000 Ti\n0.272785 0.727215 0.500000 Ti\n0.765420 0.234580 0.000000 Ti\n0.234580 0.765420 0.000000 Ti\n0.737764 0.264235 0.257179 Ti\n0.262236 0.735765 0.742821 Ti\n0.735765 0.262236 0.742821 Ti\n0.264235 0.737764 0.257179 Ti\n0.000000 0.000000 0.000000 Mn\n0.263107 0.043296 0.061115 Si\n0.736893 0.956704 0.938885 Si\n0.956704 0.736893 0.938885 Si\n0.043296 0.263107 0.061115 Si\n0.520051 0.735113 0.063378 Si\n0.479949 0.264887 0.936622 Si\n0.264887 0.479949 0.936622 Si\n0.735113 0.520051 0.063378 Si\n0.764624 0.985605 0.440281 Si\n0.235375 0.014395 0.559719 Si\n0.014395 0.235376 0.559719 Si\n0.985605 0.764625 0.440281 Si\n0.458072 0.243322 0.439552 Si\n0.541928 0.756678 0.560448 Si\n0.756678 0.541928 0.560448 Si\n0.243322 0.458072 0.439552 Si\n0.751611 0.966907 0.214968 W\n0.248389 0.033093 0.785032 W\n0.033093 0.248389 0.785032 W\n0.966907 0.751611 0.214968 W\n0.495518 0.050749 0.164541 W\n0.504482 0.949251 0.835459 W\n0.949251 0.504482 0.835459 W\n0.050749 0.495518 0.164541 W\n0.613450 0.866057 0.028872 O\n0.386550 0.133943 0.971128 O\n0.133943 0.386550 0.971128 O\n0.866057 0.613450 0.028872 O\n0.320017 0.767163 0.353619 O\n0.679983 0.232837 0.646381 O\n0.232837 0.679983 0.646381 O\n0.767163 0.320017 0.353619 O\n0.151028 0.151028 0.099831 O\n0.848972 0.848972 0.900169 O\n0.612141 0.612141 0.030714 O\n0.387859 0.387859 0.969286 O\n0.639336 0.639336 0.605925 O\n0.360664 0.360664 0.394075 O\n0.445157 0.684498 0.184047 O\n0.554843 0.315502 0.815953 O\n0.315502 0.554843 0.815953 O\n0.684498 0.445157 0.184047 O\n0.789682 0.039906 0.997855 O\n0.210318 0.960094 0.002145 O\n0.960094 0.210318 0.002145 O\n0.039906 0.789682 0.997855 O\n0.633671 0.887483 0.482540 O\n0.366329 0.112517 0.517460 O\n0.112517 0.366329 0.517460 O\n0.887483 0.633671 0.482540 O\n0.731291 0.082646 0.510517 O\n0.268709 0.917354 0.489483 O\n0.917354 0.268709 0.489483 O\n0.082646 0.731291 0.510517 O\n0.581350 0.229426 0.004693 O\n0.418650 0.770574 0.995307 O\n0.770574 0.418650 0.995307 O\n0.229426 0.581350 0.004693 O\n0.527340 0.288581 0.509488 O\n0.472660 0.711419 0.490512 O\n0.711419 0.472660 0.490512 O\n0.288581 0.527340 0.509488 O\n0.697775 0.169572 0.150585 O\n0.302225 0.830428 0.849415 O\n0.830428 0.302225 0.849415 O\n0.169572 0.697775 0.150585 O\n0.554100 0.204688 0.341622 O\n0.445900 0.795312 0.658378 O\n0.795312 0.445900 0.658378 O\n0.204688 0.554100 0.341622 O\n0.791791 0.062819 0.319239 O\n0.208209 0.937181 0.680761 O\n0.937181 0.208209 0.680761 O\n0.062819 0.791791 0.319239 O\n0.313908 0.951834 0.157111 O\n0.686092 0.048166 0.842889 O\n0.048166 0.686092 0.842889 O\n0.951834 0.313908 0.157111 O\n0.953821 0.953821 0.157426 O\n0.046179 0.046179 0.842574 O\n0.896587 0.896587 0.457812 O\n0.103413 0.103413 0.542188 O\n",
"nsites": 101,
"nelements": 8,
"elements": [
"K",
"Ba",
"Na",
"Ti",
"Mn",
"Si",
"W",
"O"
],
"chemical_system": "Ba-K-Mn-Na-O-Si-Ti-W",
"density": 4.282378351402225,
"density_atomic": 0.06838390832933738,
"volume": 1476.9556532742072,
"volume_molar": 8.806371129004981,
"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58",
"formula_reduced": "K4Ba2Na4Ti8MnSi16(W4O29)2",
"formula_anonymous": "AB2C4D4E8F8G16H58",
"energy": -819.63846226,
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"energy_above_hull": null,
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"energy_uncorrected": -742.62046226,
"band_gap": 0.0,
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"total_magnetization": 35.333604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.480000Z",
"spacegroup": 12
},
{
"id": "mp-1200379",
"created_at": "2022-09-04T14:43:21.354480Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66\n1.0\n6.953084 7.838290 0.000000\n-6.953084 7.838290 0.000000\n0.000000 6.376790 12.653036\nK Ba Na Ti Mn Si O\n4 2 4 8 1 16 66\ndirect\n0.397256 0.397256 0.174132 K\n0.602744 0.602744 0.825868 K\n0.902519 0.902519 0.684493 K\n0.097481 0.097481 0.315507 K\n0.557905 0.557905 0.341554 Ba\n0.442095 0.442095 0.658446 Ba\n0.987935 0.522629 0.317739 Na\n0.477371 0.012065 0.682261 Na\n0.012065 0.477371 0.682261 Na\n0.522629 0.987935 0.317739 Na\n0.750957 0.257017 0.257000 Ti\n0.742983 0.249043 0.743000 Ti\n0.249043 0.742983 0.743000 Ti\n0.257017 0.750957 0.257000 Ti\n0.724400 0.275600 0.500000 Ti\n0.275600 0.724400 0.500000 Ti\n0.769695 0.230305 0.000000 Ti\n0.230305 0.769695 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.232521 0.453085 0.445535 Si\n0.546915 0.767479 0.554465 Si\n0.767479 0.546915 0.554465 Si\n0.453085 0.232521 0.445535 Si\n0.955775 0.738401 0.937488 Si\n0.261599 0.044225 0.062512 Si\n0.044225 0.261599 0.062512 Si\n0.738401 0.955775 0.937488 Si\n0.765900 0.990606 0.448716 Si\n0.009394 0.234100 0.551284 Si\n0.234100 0.009394 0.551284 Si\n0.990606 0.765900 0.448716 Si\n0.738274 0.518107 0.052031 Si\n0.481893 0.261726 0.947969 Si\n0.261726 0.481893 0.947969 Si\n0.518107 0.738274 0.052031 Si\n0.701851 0.479362 0.493379 O\n0.520638 0.298149 0.506621 O\n0.298149 0.520638 0.506621 O\n0.479362 0.701851 0.493379 O\n0.033928 0.807621 0.992273 O\n0.192379 0.966072 0.007727 O\n0.966072 0.192379 0.007727 O\n0.807621 0.033928 0.992273 O\n0.818609 0.273284 0.848961 O\n0.726716 0.181391 0.151039 O\n0.181391 0.726716 0.151039 O\n0.273284 0.818609 0.848961 O\n0.754586 0.343078 0.350893 O\n0.656922 0.245414 0.649107 O\n0.245414 0.656922 0.649107 O\n0.343078 0.754586 0.350893 O\n0.919249 0.285531 0.471016 O\n0.714469 0.080751 0.528984 O\n0.080751 0.714469 0.528984 O\n0.285531 0.919249 0.471016 O\n0.783068 0.419527 0.977774 O\n0.580473 0.216932 0.022226 O\n0.216932 0.580473 0.022226 O\n0.419527 0.783068 0.977774 O\n0.822733 0.085279 0.327158 O\n0.914721 0.177267 0.672842 O\n0.177267 0.914721 0.672842 O\n0.085279 0.822733 0.327158 O\n0.675093 0.434916 0.177111 O\n0.565084 0.324907 0.822889 O\n0.324907 0.565084 0.822889 O\n0.434916 0.675093 0.177111 O\n0.887884 0.887884 0.483149 O\n0.112116 0.112116 0.516851 O\n0.615993 0.615993 0.014440 O\n0.384007 0.384007 0.985560 O\n0.640632 0.895525 0.464080 O\n0.104475 0.359368 0.535920 O\n0.359368 0.104475 0.535920 O\n0.895525 0.640632 0.464080 O\n0.863535 0.614179 0.031722 O\n0.385821 0.136465 0.968278 O\n0.136465 0.385821 0.968278 O\n0.614179 0.863535 0.031722 O\n0.351778 0.351778 0.394012 O\n0.648222 0.648222 0.605988 O\n0.853762 0.853762 0.888975 O\n0.146238 0.146238 0.111025 O\n0.062796 0.689992 0.841857 O\n0.310008 0.937204 0.158143 O\n0.937204 0.310008 0.158143 O\n0.689992 0.062796 0.841857 O\n0.191788 0.558644 0.346253 O\n0.441356 0.808212 0.653747 O\n0.808212 0.441356 0.653747 O\n0.558644 0.191788 0.346253 O\n0.940632 0.940632 0.130942 O\n0.059368 0.059368 0.869058 O\n0.808142 0.719309 0.226457 O\n0.280691 0.191858 0.773543 O\n0.191858 0.280691 0.773543 O\n0.719309 0.808142 0.226457 O\n0.099034 0.396331 0.199412 O\n0.603669 0.900966 0.800588 O\n0.900966 0.603669 0.800588 O\n0.396331 0.099034 0.199412 O\n",
"nsites": 101,
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"elements": [
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"Na",
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],
"chemical_system": "Ba-K-Mn-Na-O-Si-Ti",
"density": 2.969308927025527,
"density_atomic": 0.07323148331246364,
"volume": 1379.1882320484187,
"volume_molar": 8.223431354387248,
"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66",
"formula_reduced": "K4Ba2Na4Ti8Mn(Si8O33)2",
"formula_anonymous": "AB2C4D4E8F16G66",
"energy": -741.46770605,
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"updated_at": "2021-11-28T01:36:06.227000Z",
"spacegroup": 12
},
{
"id": "mp-1021345",
"created_at": "2022-09-04T14:48:24.731016Z",
"structure_string": "K2 Ba2 Mg12\n1.0\n5.235817 0.000000 0.000000\n0.000000 6.909237 0.000000\n0.000000 0.000000 14.149261\nK Ba Mg\n2 2 12\ndirect\n0.500000 0.000000 0.178071 K\n0.500000 0.500000 0.678071 K\n0.500000 0.500000 0.174121 Ba\n0.500000 0.000000 0.674121 Ba\n0.500000 0.256897 0.423337 Mg\n0.500000 0.743103 0.423337 Mg\n0.000000 0.748156 0.043707 Mg\n0.000000 0.251844 0.043707 Mg\n0.000000 0.000000 0.357386 Mg\n0.000000 0.500000 0.356329 Mg\n0.500000 0.756897 0.923337 Mg\n0.500000 0.243103 0.923337 Mg\n0.000000 0.248156 0.543707 Mg\n0.000000 0.751844 0.543707 Mg\n0.000000 0.500000 0.857386 Mg\n0.000000 0.000000 0.856329 Mg\n",
"nsites": 16,
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"elements": [
"K",
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"Mg"
],
"chemical_system": "Ba-K-Mg",
"density": 2.090888409552984,
"density_atomic": 0.03125875495641374,
"volume": 511.85659896915007,
"volume_molar": 19.26545304954433,
"formula_full": "K2 Ba2 Mg12",
"formula_reduced": "KBaMg6",
"formula_anonymous": "ABC6",
"energy": -22.72161966,
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"updated_at": "2021-11-28T01:39:27.478000Z",
"spacegroup": 38
},
{
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