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{
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"results": [
{
"id": "mp-1182596",
"created_at": "2022-09-04T14:48:09.868308Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n10.714773 0.000000 0.000000\n0.000000 10.220953 0.000000\n0.000000 6.750884 9.813502\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.662689 0.085141 0.294811 H\n0.837311 0.085141 0.794811 H\n0.337311 0.914859 0.705189 H\n0.162689 0.914859 0.205189 H\n0.532777 0.178696 0.239385 H\n0.967223 0.178696 0.739385 H\n0.467223 0.821304 0.760615 H\n0.032777 0.821304 0.260615 H\n0.536686 0.814914 0.411860 H\n0.963314 0.814914 0.911860 H\n0.463314 0.185086 0.588140 H\n0.036686 0.185086 0.088140 H\n0.398629 0.890144 0.368532 H\n0.101371 0.890144 0.868532 H\n0.601371 0.109856 0.631468 H\n0.898629 0.109856 0.131468 H\n0.498121 0.583451 0.733279 H\n0.001879 0.583451 0.233279 H\n0.501879 0.416549 0.266721 H\n0.998121 0.416549 0.766721 H\n0.407960 0.436017 0.730415 H\n0.092040 0.436017 0.230415 H\n0.592040 0.563983 0.269585 H\n0.907960 0.563983 0.769585 H\n0.428230 0.418360 0.888321 H\n0.071770 0.418360 0.388321 H\n0.571770 0.581640 0.111679 H\n0.928230 0.581640 0.611679 H\n0.637854 0.117855 0.918139 H\n0.862146 0.117855 0.418139 H\n0.362146 0.882145 0.081861 H\n0.137854 0.882145 0.581861 H\n0.502608 0.154944 0.986366 H\n0.997392 0.154944 0.486366 H\n0.497392 0.845056 0.013634 H\n0.002608 0.845056 0.513634 H\n0.490720 0.173794 0.827716 H\n0.009280 0.173794 0.327716 H\n0.509280 0.826206 0.172284 H\n0.990720 0.826206 0.672284 H\n0.582772 0.403539 0.622865 H\n0.917228 0.403539 0.122865 H\n0.417228 0.596461 0.377135 H\n0.082772 0.596461 0.877135 H\n0.675224 0.540945 0.635693 H\n0.824776 0.540945 0.135693 H\n0.324776 0.459055 0.364307 H\n0.175224 0.459055 0.864307 H\n0.731444 0.341231 0.708192 H\n0.768556 0.341231 0.208192 H\n0.268556 0.658769 0.291808 H\n0.231444 0.658769 0.791808 H\n0.755846 0.308862 0.929104 H\n0.744154 0.308862 0.429104 H\n0.244154 0.691138 0.070896 H\n0.255846 0.691138 0.570896 H\n0.697702 0.509656 0.848595 H\n0.802298 0.509656 0.348595 H\n0.302298 0.490344 0.151405 H\n0.197702 0.490344 0.651405 H\n0.623448 0.347763 0.999055 H\n0.876552 0.347763 0.499055 H\n0.376552 0.652237 0.000945 H\n0.123448 0.652237 0.500945 H\n0.471068 0.458023 0.790307 C\n0.028932 0.458023 0.290307 C\n0.528932 0.541977 0.209693 C\n0.971068 0.541977 0.709693 C\n0.552384 0.188298 0.893300 C\n0.947616 0.188298 0.393300 C\n0.447616 0.811702 0.106700 C\n0.052384 0.811702 0.606700 C\n0.649167 0.415842 0.686299 C\n0.850833 0.415842 0.186299 C\n0.350833 0.584158 0.313701 C\n0.149167 0.584158 0.813701 C\n0.673190 0.383415 0.905472 C\n0.826810 0.383415 0.405472 C\n0.326810 0.616585 0.094528 C\n0.173190 0.616585 0.594528 C\n0.700595 0.850521 0.611645 S\n0.799405 0.850521 0.111645 S\n0.299405 0.149479 0.388355 S\n0.200595 0.149479 0.888355 S\n0.712701 0.842163 0.786325 S\n0.787299 0.842163 0.286325 S\n0.287299 0.157837 0.213675 S\n0.212701 0.157837 0.713675 S\n0.586574 0.360766 0.818860 N\n0.913426 0.360766 0.318860 N\n0.413426 0.639234 0.181140 N\n0.086574 0.639234 0.681140 N\n0.828237 0.755687 0.858908 O\n0.671763 0.755687 0.358908 O\n0.171763 0.244313 0.141092 O\n0.328237 0.244313 0.641092 O\n0.598276 0.143468 0.310563 O\n0.901724 0.143468 0.810563 O\n0.401724 0.856532 0.689437 O\n0.098276 0.856532 0.189437 O\n0.460865 0.839371 0.444496 O\n0.039135 0.839371 0.944496 O\n0.539135 0.160629 0.555504 O\n0.960865 0.160629 0.055504 O\n0.717718 0.010078 0.748221 O\n0.782282 0.010078 0.248221 O\n0.282282 0.989922 0.251779 O\n0.217718 0.989922 0.751779 O\n0.599041 0.761434 0.868696 O\n0.900959 0.761434 0.368696 O\n0.400959 0.238566 0.131304 O\n0.099041 0.238566 0.631304 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.5560191038271953,
"density_atomic": 0.1060733952391152,
"volume": 1074.7275482510606,
"volume_molar": 5.677333837032964,
"formula_full": "Co2 H64 C16 S8 N4 O20",
"formula_reduced": "CoH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -618.18277045,
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"energy_uncorrected": -599.72277045,
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"updated_at": "2021-11-28T01:38:31.714000Z",
"spacegroup": 14
},
{
"id": "mp-1207019",
"created_at": "2022-09-04T14:48:10.042534Z",
"structure_string": "Br1 O1\n1.0\n2.726092 -1.853757 0.000000\n2.726092 1.853757 0.000000\n1.465527 0.000000 2.953002\nBr O\n1 1\ndirect\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Br-O",
"density": 5.335757120593981,
"density_atomic": 0.06701051360534376,
"volume": 29.846062839913976,
"volume_molar": 8.986859577688366,
"formula_full": "Br1 O1",
"formula_reduced": "BrO",
"formula_anonymous": "AB",
"energy": -5.09891974,
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"updated_at": "2021-11-28T01:38:26.572000Z",
"spacegroup": 166
},
{
"id": "mp-1221132",
"created_at": "2022-09-04T14:48:09.777048Z",
"structure_string": "Pr3 Gd3 Mn23\n1.0\n7.430053 -4.359998 0.000000\n7.430053 4.359998 0.000000\n4.871581 0.000000 7.105136\nPr Gd Mn\n3 3 23\ndirect\n0.703042 0.299824 0.703042 Pr\n0.299824 0.703042 0.703042 Pr\n0.703042 0.703042 0.299824 Pr\n0.292233 0.708035 0.292233 Gd\n0.708035 0.292233 0.292233 Gd\n0.292233 0.292233 0.708035 Gd\n0.120756 0.120756 0.120756 Mn\n0.122581 0.122581 0.632330 Mn\n0.632330 0.122581 0.122581 Mn\n0.122581 0.632330 0.122581 Mn\n0.879769 0.879769 0.879769 Mn\n0.879552 0.879552 0.362147 Mn\n0.362147 0.879552 0.879552 Mn\n0.879552 0.362147 0.879552 Mn\n0.001701 0.001701 0.001701 Mn\n0.321006 0.321006 0.321006 Mn\n0.319456 0.319456 0.032133 Mn\n0.032133 0.319456 0.319456 Mn\n0.319456 0.032133 0.319456 Mn\n0.685560 0.685560 0.685560 Mn\n0.675754 0.675754 0.970924 Mn\n0.970924 0.675754 0.675754 Mn\n0.675754 0.970924 0.675754 Mn\n0.999382 0.497241 0.999382 Mn\n0.497241 0.999382 0.999382 Mn\n0.999382 0.999382 0.497241 Mn\n0.498179 0.008217 0.498179 Mn\n0.008217 0.498179 0.498179 Mn\n0.498179 0.498179 0.008217 Mn\n",
"nsites": 29,
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"elements": [
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"Gd",
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],
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"density": 7.784479907368056,
"density_atomic": 0.06299664273179344,
"volume": 460.3419919291056,
"volume_molar": 9.559463010813303,
"formula_full": "Pr3 Gd3 Mn23",
"formula_reduced": "Pr3Gd3Mn23",
"formula_anonymous": "A3B3C23",
"energy": -243.53679389,
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"updated_at": "2021-11-28T01:38:28.800000Z",
"spacegroup": 160
},
{
"id": "mp-1026381",
"created_at": "2022-09-04T14:48:09.785101Z",
"structure_string": "K1 Na1 Mg14\n1.0\n6.681349 -0.000000 0.000000\n-3.340675 5.786217 -0.000000\n-0.000000 0.000000 10.405849\nK Na Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Na\n0.171222 0.835610 0.125000 Mg\n0.168592 0.834295 0.625000 Mg\n0.664390 0.328778 0.125000 Mg\n0.665705 0.331408 0.625000 Mg\n0.664390 0.835610 0.125000 Mg\n0.665705 0.834295 0.625000 Mg\n0.339749 0.160251 0.381660 Mg\n0.339749 0.160251 0.868340 Mg\n0.339749 0.679498 0.381660 Mg\n0.339749 0.679498 0.868340 Mg\n0.820502 0.160251 0.381660 Mg\n0.820502 0.160251 0.868340 Mg\n0.833333 0.666667 0.373216 Mg\n0.833333 0.666667 0.876784 Mg\n",
"nsites": 16,
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"elements": [
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"Na",
"Mg"
],
"chemical_system": "K-Mg-Na",
"density": 1.6608309094380824,
"density_atomic": 0.03977256392167899,
"volume": 402.2873665250134,
"volume_molar": 15.141444669895893,
"formula_full": "K1 Na1 Mg14",
"formula_reduced": "KNaMg14",
"formula_anonymous": "ABC14",
"energy": -22.87090136,
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"spacegroup": 187
},
{
"id": "mp-1228993",
"created_at": "2022-09-04T14:48:09.785968Z",
"structure_string": "Ag1 Sb1 Se1 S1\n1.0\n3.953368 0.000000 0.000000\n0.000000 3.953368 0.000000\n0.000000 0.000000 5.781907\nAg Sb Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 S\n",
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],
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"density": 6.259735506212973,
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"volume": 90.36610991005304,
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"formula_full": "Ag1 Sb1 Se1 S1",
"formula_reduced": "AgSbSeS",
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},
{
"id": "mp-674482",
"created_at": "2022-09-04T14:48:09.794728Z",
"structure_string": "Mn8 Fe8 O24\n1.0\n7.802005 0.011531 -2.743082\n-3.901578 6.744207 -2.772955\n0.014466 -0.011531 8.270162\nMn Fe O\n8 8 24\ndirect\n0.218140 0.968140 0.250000 Mn\n0.250000 0.216321 0.966321 Mn\n0.281860 0.531860 0.750000 Mn\n0.250000 0.716321 0.466321 Mn\n0.750000 0.283679 0.533679 Mn\n0.750000 0.783679 0.033679 Mn\n0.718140 0.468140 0.250000 Mn\n0.781860 0.031860 0.750000 Mn\n0.000000 0.000000 0.500000 Fe\n0.039999 0.750000 0.789999 Fe\n0.000000 0.500000 0.000000 Fe\n0.460001 0.250000 0.710001 Fe\n0.500000 0.500000 0.500000 Fe\n0.539999 0.750000 0.289999 Fe\n0.500000 0.000000 0.000000 Fe\n0.960001 0.250000 0.210001 Fe\n0.059194 0.509161 0.785946 O\n0.224649 0.950275 0.492675 O\n0.275351 0.768027 0.725626 O\n0.223215 0.273248 0.714054 O\n0.983136 0.044143 0.269285 O\n0.225141 0.455857 0.438993 O\n0.042400 0.268027 0.992675 O\n0.274859 0.713852 0.230715 O\n0.723215 0.009161 0.949967 O\n0.559194 0.773248 0.550033 O\n0.483136 0.213852 0.938993 O\n0.542400 0.549725 0.774374 O\n0.457600 0.450275 0.225626 O\n0.516864 0.786148 0.061007 O\n0.440806 0.226752 0.449967 O\n0.276785 0.990839 0.050033 O\n0.957600 0.731973 0.007325 O\n0.725141 0.286148 0.769285 O\n0.774859 0.544143 0.561007 O\n0.016864 0.955857 0.730715 O\n0.776785 0.726752 0.285946 O\n0.724649 0.231973 0.274374 O\n0.775351 0.049725 0.507325 O\n0.940806 0.490839 0.214054 O\n",
"nsites": 40,
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"formula_full": "Mn8 Fe8 O24",
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"spacegroup": 73
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{
"id": "mp-1214855",
"created_at": "2022-09-04T14:48:09.796450Z",
"structure_string": "Ba8 Lu8 Cu4 Pt4 O32\n1.0\n5.676216 0.000000 0.000000\n0.000000 10.345107 0.000000\n0.000000 0.000000 13.274543\nBa Lu Cu Pt O\n8 8 4 4 32\ndirect\n0.250000 0.406883 0.422780 Ba\n0.750000 0.593117 0.577220 Ba\n0.750000 0.906883 0.077220 Ba\n0.250000 0.093117 0.922780 Ba\n0.250000 0.684809 0.207100 Ba\n0.750000 0.315191 0.792900 Ba\n0.750000 0.184809 0.292900 Ba\n0.250000 0.815191 0.707100 Ba\n0.250000 0.012613 0.417727 Lu\n0.750000 0.987387 0.582273 Lu\n0.750000 0.512613 0.082273 Lu\n0.250000 0.487387 0.917727 Lu\n0.250000 0.312686 0.140649 Lu\n0.750000 0.687314 0.859351 Lu\n0.750000 0.812686 0.359351 Lu\n0.250000 0.187314 0.640649 Lu\n0.250000 0.734333 0.460710 Cu\n0.750000 0.265667 0.539290 Cu\n0.750000 0.234333 0.039290 Cu\n0.250000 0.765667 0.960710 Cu\n0.250000 0.031949 0.195124 Pt\n0.750000 0.968051 0.804876 Pt\n0.750000 0.531949 0.304876 Pt\n0.250000 0.468051 0.695124 Pt\n0.250000 0.185563 0.297596 O\n0.750000 0.814437 0.702404 O\n0.750000 0.685563 0.202404 O\n0.250000 0.314437 0.797596 O\n0.509184 0.442381 0.212788 O\n0.490816 0.557619 0.787212 O\n0.490816 0.942381 0.287212 O\n0.009184 0.557619 0.787212 O\n0.509184 0.057619 0.712788 O\n0.990816 0.442381 0.212788 O\n0.990816 0.057619 0.712788 O\n0.009184 0.942381 0.287212 O\n0.011380 0.141656 0.114051 O\n0.988620 0.858344 0.885949 O\n0.988620 0.641656 0.385949 O\n0.511380 0.858344 0.885949 O\n0.011380 0.358344 0.614051 O\n0.488620 0.141656 0.114051 O\n0.488620 0.358344 0.614051 O\n0.511380 0.641656 0.385949 O\n0.502719 0.366889 0.008854 O\n0.497281 0.633111 0.991146 O\n0.497281 0.866889 0.491146 O\n0.002719 0.633111 0.991146 O\n0.502719 0.133111 0.508854 O\n0.997281 0.366889 0.008854 O\n0.997281 0.133111 0.508854 O\n0.002719 0.866889 0.491146 O\n0.250000 0.609648 0.588413 O\n0.750000 0.390352 0.411587 O\n0.750000 0.109648 0.911587 O\n0.250000 0.890352 0.088413 O\n",
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"formula_full": "Ba8 Lu8 Cu4 Pt4 O32",
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{
"id": "mp-1187972",
"created_at": "2022-09-04T14:48:09.799194Z",
"structure_string": "Yb6 Sn2\n1.0\n3.518960 -6.095017 0.000000\n3.518960 6.095017 0.000000\n0.000000 0.000000 5.598625\nYb Sn\n6 2\ndirect\n0.173066 0.346132 0.250000 Yb\n0.653868 0.826934 0.250000 Yb\n0.173066 0.826934 0.250000 Yb\n0.826934 0.653868 0.750000 Yb\n0.346132 0.173066 0.750000 Yb\n0.826934 0.173066 0.750000 Yb\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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