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{
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"results": [
{
"id": "mp-1191338",
"created_at": "2022-09-04T14:40:40.920427Z",
"structure_string": "Tl4 Hg4 As4 S12\n1.0\n-5.836457 5.836457 5.313163\n5.836457 -5.836457 5.313163\n5.836457 5.836457 -5.313163\nTl Hg As S\n4 4 4 12\ndirect\n0.342412 0.342412 0.000000 Tl\n0.657588 0.657588 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.276695 0.276695 Hg\n0.000000 0.723305 0.723305 Hg\n0.723305 0.000000 0.723305 Hg\n0.276695 0.000000 0.276695 Hg\n0.018822 0.018822 0.496321 As\n0.522501 0.522501 0.503679 As\n0.981178 0.477499 0.000000 As\n0.477499 0.981178 0.000000 As\n0.084698 0.286793 0.553065 S\n0.733729 0.531633 0.446935 S\n0.915302 0.468367 0.202096 S\n0.266271 0.713207 0.797904 S\n0.713207 0.266271 0.797904 S\n0.468367 0.915302 0.202096 S\n0.286793 0.084698 0.553065 S\n0.531633 0.733729 0.446935 S\n0.026409 0.026409 0.740052 S\n0.286357 0.286357 0.259948 S\n0.973591 0.713643 0.000000 S\n0.713643 0.973591 0.000000 S\n",
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"formula_full": "Tl4 Hg4 As4 S12",
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"formula_anonymous": "ABCD3",
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"spacegroup": 121
},
{
"id": "mp-1073035",
"created_at": "2022-09-04T14:40:40.926009Z",
"structure_string": "Mg4 Si6\n1.0\n4.331390 0.000000 0.000000\n-1.122653 5.384289 0.000000\n-0.212206 -1.607064 8.135445\nMg Si\n4 6\ndirect\n0.199998 0.339000 0.580264 Mg\n0.800002 0.661000 0.419736 Mg\n0.847326 0.774190 0.800636 Mg\n0.152674 0.225810 0.199364 Mg\n0.989554 0.344608 0.879416 Si\n0.548851 0.872638 0.116770 Si\n0.451149 0.127362 0.883230 Si\n0.010446 0.655392 0.120584 Si\n0.370133 0.869566 0.600407 Si\n0.629867 0.130434 0.399593 Si\n",
"nsites": 10,
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"elements": [
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"volume": 189.73041879817245,
"volume_molar": 11.425832884563448,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -37.65342515,
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"updated_at": "2021-11-28T01:35:04.746000Z",
"spacegroup": 2
},
{
"id": "mp-1210410",
"created_at": "2022-09-04T14:40:40.928382Z",
"structure_string": "Na6 Zn4 W6 O24\n1.0\n7.056483 6.091324 0.000000\n-7.056483 6.091324 0.000000\n0.000000 3.027281 6.740190\nNa Zn W O\n6 4 6 24\ndirect\n0.234779 0.765221 0.250000 Na\n0.765221 0.234779 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.523887 0.476113 0.250000 Na\n0.476113 0.523887 0.750000 Na\n0.557819 0.864332 0.369786 Zn\n0.442181 0.135668 0.630214 Zn\n0.135668 0.442181 0.130214 Zn\n0.864332 0.557819 0.869786 Zn\n0.776223 0.223777 0.250000 W\n0.223777 0.776223 0.750000 W\n0.381347 0.168058 0.121077 W\n0.618653 0.831942 0.878923 W\n0.831942 0.618653 0.378923 W\n0.168058 0.381347 0.621077 W\n0.463255 0.116705 0.322003 O\n0.536745 0.883295 0.677997 O\n0.883295 0.536745 0.177997 O\n0.116705 0.463255 0.822003 O\n0.504241 0.840076 0.116349 O\n0.495759 0.159924 0.883651 O\n0.159924 0.495759 0.383651 O\n0.840076 0.504241 0.616349 O\n0.200385 0.036956 0.195808 O\n0.799615 0.963044 0.804192 O\n0.963044 0.799615 0.304192 O\n0.036956 0.200385 0.695808 O\n0.751865 0.022713 0.232501 O\n0.248135 0.977287 0.767499 O\n0.977287 0.248135 0.267499 O\n0.022713 0.751865 0.732501 O\n0.656753 0.259309 0.479723 O\n0.343247 0.740691 0.520277 O\n0.740691 0.343247 0.020277 O\n0.259309 0.656753 0.979723 O\n0.638650 0.653002 0.412811 O\n0.361350 0.346998 0.587189 O\n0.346998 0.361350 0.087189 O\n0.653002 0.638650 0.912811 O\n",
"nsites": 40,
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"elements": [
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"Zn",
"W",
"O"
],
"chemical_system": "Na-O-W-Zn",
"density": 5.406632397540108,
"density_atomic": 0.06903317634802461,
"volume": 579.4315446002885,
"volume_molar": 8.723545805917889,
"formula_full": "Na6 Zn4 W6 O24",
"formula_reduced": "Na3Zn2(WO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -290.58771469,
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"band_gap": 1.8465,
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"updated_at": "2021-11-28T01:35:02.762000Z",
"spacegroup": 15
},
{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
"nsites": 40,
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"elements": [
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"Sb",
"C",
"N",
"O",
"F"
],
"chemical_system": "Ag-C-F-N-O-Sb",
"density": 2.528851476109752,
"density_atomic": 0.060467917450006986,
"volume": 661.5078158276374,
"volume_molar": 9.95923295188547,
"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
"formula_reduced": "AgSbC6N4(OF3)2",
"formula_anonymous": "ABC2D4E6F6",
"energy": -271.30193405,
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"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 15
},
{
"id": "mp-1096958",
"created_at": "2022-09-04T14:40:40.948685Z",
"structure_string": "Dy2 Mn4 O8\n1.0\n3.113559 5.688409 0.000000\n-3.113559 5.688409 0.000000\n0.000000 3.427376 5.264329\nDy Mn O\n2 4 8\ndirect\n0.125453 0.125453 0.611983 Dy\n0.874547 0.874547 0.388017 Dy\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.733057 0.733057 0.796156 O\n0.751141 0.751141 0.220395 O\n0.730027 0.287246 0.265363 O\n0.287246 0.730027 0.265363 O\n0.266943 0.266943 0.203844 O\n0.248859 0.248859 0.779605 O\n0.269973 0.712754 0.734637 O\n0.712754 0.269973 0.734637 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-Mn-O",
"density": 5.990735966897669,
"density_atomic": 0.07507703317338509,
"volume": 186.47513637982993,
"volume_molar": 8.021282282282376,
"formula_full": "Dy2 Mn4 O8",
"formula_reduced": "DyMn2O4",
"formula_anonymous": "AB2C4",
"energy": -122.22378798,
"energy_per_atom": -8.73027057,
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"updated_at": "2021-11-28T01:35:07.911000Z",
"spacegroup": 12
},
{
"id": "mp-973606",
"created_at": "2022-09-04T14:40:40.960108Z",
"structure_string": "Nd2 Ir1 Au1\n1.0\n0.000000 3.630747 3.630747\n3.630747 0.000000 3.630747\n3.630747 3.630747 0.000000\nNd Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Ir",
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],
"chemical_system": "Au-Ir-Nd",
"density": 11.755682348363099,
"density_atomic": 0.041787080919703845,
"volume": 95.72336502006968,
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"formula_full": "Nd2 Ir1 Au1",
"formula_reduced": "Nd2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.36130663,
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"updated_at": "2021-11-28T01:35:07.338000Z",
"spacegroup": 225
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{
"id": "mp-975204",
"created_at": "2022-09-04T14:40:40.967739Z",
"structure_string": "Rb2\n1.0\n2.505664 -4.451718 0.000000\n2.505664 4.451718 0.000000\n0.000000 0.000000 8.184475\nRb\n2\ndirect\n0.839840 0.160160 0.250000 Rb\n0.160160 0.839840 0.750000 Rb\n",
"nsites": 2,
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"elements": [
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"volume": 182.58760878340294,
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"formula_full": "Rb2",
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"formula_anonymous": "A",
"energy": -1.93738593,
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{
"id": "mp-1198027",
"created_at": "2022-09-04T14:40:40.971261Z",
"structure_string": "Li8 Si16 B8\n1.0\n6.840451 0.000000 0.000000\n0.000000 6.840451 0.000000\n0.000000 0.000000 8.854562\nLi Si B\n8 16 8\ndirect\n0.254011 0.500000 0.173097 Li\n0.745989 0.500000 0.173097 Li\n0.000000 0.754011 0.673097 Li\n0.000000 0.245989 0.673097 Li\n0.245989 0.000000 0.326903 Li\n0.754011 0.000000 0.326903 Li\n0.500000 0.745989 0.826903 Li\n0.500000 0.254011 0.826903 Li\n0.819531 0.500000 0.886470 Si\n0.180469 0.500000 0.886470 Si\n0.000000 0.319531 0.386470 Si\n0.000000 0.680469 0.386470 Si\n0.680469 0.000000 0.613530 Si\n0.319531 0.000000 0.613530 Si\n0.500000 0.180469 0.113530 Si\n0.500000 0.819531 0.113530 Si\n0.316664 0.500000 0.629784 Si\n0.683336 0.500000 0.629784 Si\n0.000000 0.816664 0.129784 Si\n0.000000 0.183336 0.129784 Si\n0.183336 0.000000 0.870216 Si\n0.816664 0.000000 0.870216 Si\n0.500000 0.683336 0.370216 Si\n0.500000 0.316664 0.370216 Si\n0.241748 0.758252 0.000000 B\n0.758252 0.758252 0.000000 B\n0.241748 0.241748 0.000000 B\n0.758252 0.241748 0.000000 B\n0.258252 0.741748 0.500000 B\n0.741748 0.741748 0.500000 B\n0.258252 0.258252 0.500000 B\n0.741748 0.258252 0.500000 B\n",
"nsites": 32,
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"elements": [
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"density": 2.370184273070746,
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"volume": 414.3206275223069,
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"formula_full": "Li8 Si16 B8",
"formula_reduced": "LiSi2B",
"formula_anonymous": "ABC2",
"energy": -160.09479733,
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"updated_at": "2021-11-28T01:35:06.808000Z",
"spacegroup": 137
},
{
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