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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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"chemical_system": "Mg-Si",
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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,
"nelements": 4,
"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,
"energy_per_atom": -7.26469286725,
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"band_gap": 1.8465,
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"is_theoretical": true,
"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,
"nelements": 6,
"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,
"energy_per_atom": -6.78254835125,
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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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"Ir",
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],
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"density": 11.755682348363099,
"density_atomic": 0.041787080919703845,
"volume": 95.72336502006968,
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"formula_full": "Nd2 Ir1 Au1",
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"formula_anonymous": "ABC2",
"energy": -24.36130663,
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"updated_at": "2021-11-28T01:35:07.338000Z",
"spacegroup": 225
},
{
"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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"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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],
"chemical_system": "B-Li-Si",
"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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{
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"structure_string": "Pr8 Se12 O64\n1.0\n7.245854 0.000000 0.000000\n0.000000 13.347132 0.000000\n0.000000 13.290084 14.926467\nPr Se O\n8 12 64\ndirect\n0.752441 0.103376 0.472763 Pr\n0.747559 0.103376 0.972763 Pr\n0.247559 0.896624 0.527237 Pr\n0.252441 0.896624 0.027237 Pr\n0.777501 0.710264 0.852023 Pr\n0.722499 0.710264 0.352023 Pr\n0.222499 0.289736 0.147977 Pr\n0.277501 0.289736 0.647977 Pr\n0.090067 0.004260 0.657325 Se\n0.409933 0.004260 0.157325 Se\n0.909933 0.995740 0.342675 Se\n0.590067 0.995740 0.842675 Se\n0.754576 0.759770 0.136128 Se\n0.745424 0.759770 0.636128 Se\n0.245424 0.240230 0.863872 Se\n0.254576 0.240230 0.363872 Se\n0.886671 0.390097 0.965256 Se\n0.613329 0.390097 0.465256 Se\n0.113329 0.609903 0.034744 Se\n0.386671 0.609903 0.534744 Se\n0.758032 0.024819 0.888047 O\n0.741968 0.024819 0.388047 O\n0.241968 0.975181 0.111953 O\n0.258032 0.975181 0.611953 O\n0.928943 0.100144 0.579142 O\n0.571057 0.100144 0.079142 O\n0.071057 0.899856 0.420858 O\n0.428943 0.899856 0.920858 O\n0.685865 0.918725 0.812274 O\n0.814135 0.918725 0.312274 O\n0.314135 0.081275 0.187726 O\n0.185865 0.081275 0.687726 O\n0.005454 0.858030 0.745309 O\n0.494546 0.858030 0.245309 O\n0.994546 0.141970 0.254691 O\n0.505454 0.141970 0.754691 O\n0.575375 0.879056 0.570982 O\n0.924625 0.879056 0.070982 O\n0.424625 0.120944 0.429018 O\n0.075375 0.120944 0.929018 O\n0.928140 0.868730 0.584836 O\n0.571860 0.868730 0.084836 O\n0.071860 0.131270 0.415164 O\n0.428140 0.131270 0.915164 O\n0.752594 0.643525 0.630998 O\n0.747406 0.643525 0.130998 O\n0.247406 0.356475 0.369002 O\n0.252594 0.356475 0.869002 O\n0.711710 0.704109 0.738125 O\n0.788290 0.704109 0.238125 O\n0.288290 0.295891 0.261875 O\n0.211710 0.295891 0.761875 O\n0.000225 0.534562 0.891532 O\n0.499775 0.534562 0.391532 O\n0.999775 0.465438 0.108468 O\n0.500225 0.465438 0.608468 O\n0.993943 0.719806 0.941148 O\n0.506057 0.719806 0.441148 O\n0.006057 0.280194 0.058852 O\n0.493943 0.280194 0.558852 O\n0.701224 0.457217 0.979048 O\n0.798776 0.457217 0.479048 O\n0.298776 0.542783 0.020952 O\n0.201224 0.542783 0.520952 O\n0.817307 0.319697 0.925664 O\n0.682693 0.319697 0.425664 O\n0.182693 0.680303 0.074336 O\n0.317307 0.680303 0.574336 O\n0.775639 0.251321 0.804152 O\n0.724361 0.251321 0.304152 O\n0.224361 0.748679 0.195848 O\n0.275639 0.748679 0.695848 O\n0.590171 0.012248 0.617422 O\n0.909829 0.012248 0.117422 O\n0.409829 0.987752 0.382578 O\n0.090171 0.987752 0.882578 O\n0.940621 0.290205 0.619543 O\n0.559379 0.290205 0.119543 O\n0.059379 0.709795 0.380457 O\n0.440621 0.709795 0.880457 O\n0.938658 0.640902 0.491966 O\n0.561342 0.640902 0.991966 O\n0.061342 0.359098 0.508034 O\n0.438658 0.359098 0.008034 O\n",
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{
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"structure_string": "Mn2 O4\n1.0\n2.904158 0.000000 -0.000001\n-0.000001 6.164264 -0.000005\n-0.000001 -0.000003 3.844810\nMn O\n2 4\ndirect\n0.999999 0.968307 0.000000 Mn\n0.500000 0.281704 0.500001 Mn\n0.000000 0.046805 0.500000 O\n0.500000 0.203198 0.000000 O\n0.000000 0.462573 0.500000 O\n0.500000 0.787413 0.999999 O\n",
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{
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}