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{
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{
"id": "mp-630875",
"created_at": "2022-09-04T14:40:15.500615Z",
"structure_string": "Ca8 In16 Au12\n1.0\n4.506974 0.000000 0.000000\n0.000000 12.986788 0.000000\n0.000000 0.000000 14.955480\nCa In Au\n8 16 12\ndirect\n0.750000 0.213120 0.519501 Ca\n0.750000 0.415784 0.290989 Ca\n0.250000 0.786879 0.480499 Ca\n0.250000 0.713121 0.980499 Ca\n0.750000 0.286880 0.019501 Ca\n0.250000 0.584216 0.709011 Ca\n0.750000 0.084216 0.790989 Ca\n0.250000 0.915784 0.209011 Ca\n0.750000 0.716346 0.319487 In\n0.250000 0.216346 0.180513 In\n0.750000 0.369440 0.804189 In\n0.250000 0.413307 0.495411 In\n0.750000 0.960224 0.571140 In\n0.750000 0.783654 0.819487 In\n0.250000 0.283654 0.680513 In\n0.750000 0.539776 0.071140 In\n0.750000 0.586693 0.504589 In\n0.250000 0.039776 0.428860 In\n0.750000 0.913307 0.004589 In\n0.250000 0.630560 0.195811 In\n0.250000 0.460224 0.928860 In\n0.750000 0.130560 0.304189 In\n0.250000 0.086693 0.995411 In\n0.250000 0.869440 0.695811 In\n0.750000 0.753917 0.129140 Au\n0.750000 0.920046 0.374419 Au\n0.250000 0.079954 0.625581 Au\n0.750000 0.746083 0.629140 Au\n0.750000 0.579954 0.874419 Au\n0.250000 0.917510 0.877867 Au\n0.750000 0.417510 0.622133 Au\n0.250000 0.246083 0.870860 Au\n0.250000 0.582490 0.377867 Au\n0.250000 0.253917 0.370860 Au\n0.750000 0.082490 0.122133 Au\n0.250000 0.420046 0.125581 Au\n",
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"elements": [
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],
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"spacegroup": 62
},
{
"id": "mp-1095716",
"created_at": "2022-09-04T14:40:15.502153Z",
"structure_string": "Zr1 Ti1 Zn2\n1.0\n-5.520015 5.636062 7.823992\n5.520015 -5.636062 7.823992\n5.520015 5.636062 -7.823992\nZr Ti Zn\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.245546 0.245546 Zn\n0.000000 0.754454 0.754454 Zn\n",
"nsites": 4,
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"elements": [
"Zr",
"Ti",
"Zn"
],
"chemical_system": "Ti-Zn-Zr",
"density": 0.46032234265687183,
"density_atomic": 0.004108237877819001,
"volume": 973.6534540992882,
"volume_molar": 146.58695380115282,
"formula_full": "Zr1 Ti1 Zn2",
"formula_reduced": "ZrTiZn2",
"formula_anonymous": "ABC2",
"energy": -8.25435722,
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"updated_at": "2021-11-28T01:34:52.951000Z",
"spacegroup": 71
},
{
"id": "mp-1204185",
"created_at": "2022-09-04T14:40:15.505049Z",
"structure_string": "Ag12 Te8 W6 O40\n1.0\n3.411147 15.144720 0.000000\n-3.411147 15.144720 0.000000\n0.000000 0.276734 9.708463\nAg Te W O\n12 8 6 40\ndirect\n0.635658 0.424699 0.592967 Ag\n0.575301 0.364342 0.907033 Ag\n0.364342 0.575301 0.407033 Ag\n0.424699 0.635658 0.092967 Ag\n0.246372 0.540657 0.705050 Ag\n0.459343 0.753628 0.794950 Ag\n0.753628 0.459343 0.294950 Ag\n0.540657 0.246372 0.205051 Ag\n0.487344 0.145165 0.491298 Ag\n0.854835 0.512656 0.008702 Ag\n0.512656 0.854835 0.508702 Ag\n0.145165 0.487344 0.991298 Ag\n0.062856 0.778048 0.037972 Te\n0.221952 0.937144 0.462028 Te\n0.937144 0.221952 0.962028 Te\n0.778048 0.062856 0.537972 Te\n0.902964 0.638545 0.644208 Te\n0.361455 0.097036 0.855792 Te\n0.097036 0.361455 0.355792 Te\n0.638545 0.902964 0.144208 Te\n0.062882 0.937118 0.750000 W\n0.937118 0.062882 0.250000 W\n0.021942 0.646460 0.346292 W\n0.353540 0.978058 0.153708 W\n0.978058 0.353540 0.653708 W\n0.646460 0.021942 0.846292 W\n0.858633 0.685134 0.447060 O\n0.314866 0.141367 0.052940 O\n0.141367 0.314866 0.552940 O\n0.685134 0.858633 0.947060 O\n0.164279 0.778004 0.149124 O\n0.221996 0.835721 0.350876 O\n0.835721 0.221996 0.850876 O\n0.778004 0.164279 0.649124 O\n0.766485 0.652049 0.661184 O\n0.347951 0.233515 0.838816 O\n0.233515 0.347951 0.338816 O\n0.652049 0.766485 0.161184 O\n0.959259 0.947477 0.889930 O\n0.052523 0.040741 0.610070 O\n0.040741 0.052523 0.110070 O\n0.947477 0.959259 0.389930 O\n0.303523 0.530521 0.950630 O\n0.469479 0.696477 0.549370 O\n0.696477 0.469479 0.049370 O\n0.530521 0.303523 0.450630 O\n0.659428 0.924259 0.676612 O\n0.075741 0.340572 0.823388 O\n0.340572 0.075741 0.323388 O\n0.924259 0.659428 0.176612 O\n0.784854 0.919795 0.341071 O\n0.080205 0.215146 0.158929 O\n0.215146 0.080205 0.658929 O\n0.919795 0.784854 0.841071 O\n0.194538 0.738323 0.652077 O\n0.261677 0.805462 0.847923 O\n0.805462 0.261677 0.347923 O\n0.738323 0.194538 0.152077 O\n0.109023 0.590046 0.519583 O\n0.409954 0.890977 0.980417 O\n0.890977 0.409954 0.480417 O\n0.590046 0.109023 0.019583 O\n0.183454 0.565399 0.231282 O\n0.434601 0.816546 0.268718 O\n0.816546 0.434601 0.768718 O\n0.565399 0.183454 0.731282 O\n",
"nsites": 66,
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"elements": [
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"W",
"O"
],
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"density": 6.718062906944417,
"density_atomic": 0.0657963460980204,
"volume": 1003.095215981693,
"volume_molar": 9.152697858067206,
"formula_full": "Ag12 Te8 W6 O40",
"formula_reduced": "Ag6Te4W3O20",
"formula_anonymous": "A3B4C6D20",
"energy": -427.90030957,
"energy_per_atom": -6.483338023787879,
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"band_gap": 2.4678,
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"total_magnetization": 8.63e-05,
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"updated_at": "2021-11-28T01:34:55.379000Z",
"spacegroup": 15
},
{
"id": "mp-7601",
"created_at": "2022-09-04T14:40:15.507527Z",
"structure_string": "Nb2 Ga2 O8\n1.0\n1.921586 6.350213 0.000000\n-1.921586 6.350213 0.000000\n0.000000 2.073809 6.399452\nNb Ga O\n2 2 8\ndirect\n0.103338 0.103338 0.766962 Nb\n0.896662 0.896662 0.233038 Nb\n0.197126 0.197126 0.183920 Ga\n0.802874 0.802874 0.816080 Ga\n0.863324 0.863324 0.516791 O\n0.136676 0.136676 0.483209 O\n0.945846 0.945846 0.864867 O\n0.054154 0.054154 0.135133 O\n0.258283 0.258283 0.855097 O\n0.741717 0.741717 0.144904 O\n0.361004 0.361004 0.204143 O\n0.638996 0.638996 0.795857 O\n",
"nsites": 12,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Nb-O",
"density": 4.81914289884736,
"density_atomic": 0.07683522118004435,
"volume": 156.1783751735544,
"volume_molar": 7.83773465802695,
"formula_full": "Nb2 Ga2 O8",
"formula_reduced": "NbGaO4",
"formula_anonymous": "ABC4",
"energy": -98.53400334999998,
"energy_per_atom": -8.211166945833332,
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"updated_at": "2021-11-28T01:34:48.563000Z",
"spacegroup": 12
},
{
"id": "mp-622108",
"created_at": "2022-09-04T14:40:15.511722Z",
"structure_string": "Ba2 Tm1 Cu3 O7\n1.0\n3.821938 0.000000 0.000000\n0.000000 3.925934 0.000000\n0.000000 0.000000 11.738330\nBa Tm Cu O\n2 1 3 7\ndirect\n0.500000 0.000000 0.181872 Ba\n0.500000 0.000000 0.818128 Ba\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.644205 Cu\n0.000000 0.500000 0.355795 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.382485 O\n0.000000 0.500000 0.838278 O\n0.500000 0.500000 0.617515 O\n0.000000 0.000000 0.380659 O\n0.000000 0.000000 0.619341 O\n0.000000 0.500000 0.161722 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tm",
"density": 7.035325660398206,
"density_atomic": 0.07380918429918613,
"volume": 176.12984242319212,
"volume_molar": 8.159066946992942,
"formula_full": "Ba2 Tm1 Cu3 O7",
"formula_reduced": "Ba2TmCu3O7",
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"energy": -83.79937859,
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"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 47
},
{
"id": "mp-1185731",
"created_at": "2022-09-04T14:40:15.518412Z",
"structure_string": "Mg16 Sc1 Al12\n1.0\n7.484929 5.280799 0.000000\n-7.484929 5.280799 0.000000\n0.000000 5.157123 7.398280\nMg Sc Al\n16 1 12\ndirect\n0.401088 0.401088 0.280365 Mg\n0.005660 0.005660 0.649043 Mg\n0.655065 0.655065 0.350515 Mg\n0.000726 0.000726 0.002285 Mg\n0.604352 0.313626 0.997559 Mg\n0.715337 0.398859 0.602845 Mg\n0.318131 0.000035 0.395165 Mg\n0.337696 0.996745 0.006795 Mg\n0.683792 0.288575 0.315662 Mg\n0.001550 0.598207 0.685331 Mg\n0.598207 0.001550 0.685331 Mg\n0.288575 0.683792 0.315662 Mg\n0.996745 0.337696 0.006795 Mg\n0.000035 0.318131 0.395165 Mg\n0.398859 0.715337 0.602845 Mg\n0.313626 0.604352 0.997559 Mg\n0.684840 0.684840 0.721505 Sc\n0.371901 0.371901 0.814801 Al\n0.184707 0.184707 0.180044 Al\n0.813464 0.633630 0.997937 Al\n0.996271 0.811678 0.371373 Al\n0.364421 0.179435 0.633839 Al\n0.184166 0.821669 0.812080 Al\n0.999965 0.634287 0.182122 Al\n0.634287 0.999965 0.182122 Al\n0.821669 0.184166 0.812080 Al\n0.179435 0.364421 0.633839 Al\n0.811678 0.996271 0.371373 Al\n0.633630 0.813464 0.997937 Al\n",
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"volume": 584.8548317232215,
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"formula_full": "Mg16 Sc1 Al12",
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"formula_anonymous": "AB12C16",
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{
"id": "mp-534793",
"created_at": "2022-09-04T14:40:15.526426Z",
"structure_string": "K1 Ca5 Mg5 Al1 Si12 O36\n1.0\n4.507708 4.906772 0.000000\n-4.507708 4.906772 0.000000\n0.000000 4.393296 15.343291\nK Ca Mg Al Si O\n1 5 5 1 12 36\ndirect\n0.305609 0.694391 0.000000 K\n0.700886 0.305297 0.167639 Ca\n0.303135 0.700937 0.332161 Ca\n0.699624 0.300376 0.500000 Ca\n0.299063 0.696865 0.667839 Ca\n0.694703 0.299114 0.832361 Ca\n0.094408 0.903810 0.165881 Mg\n0.907700 0.090866 0.333920 Mg\n0.093705 0.906295 0.500000 Mg\n0.909134 0.092300 0.666080 Mg\n0.096190 0.905592 0.834119 Mg\n0.905652 0.094348 0.000000 Al\n0.378099 0.195714 0.009495 Si\n0.804286 0.621901 0.990505 Si\n0.188559 0.376096 0.176336 Si\n0.624202 0.806262 0.156660 Si\n0.381028 0.192400 0.340415 Si\n0.809249 0.621727 0.326302 Si\n0.194679 0.379164 0.506388 Si\n0.620836 0.805321 0.493612 Si\n0.378273 0.190751 0.673698 Si\n0.807600 0.618972 0.659585 Si\n0.193738 0.375798 0.843340 Si\n0.623904 0.811441 0.823664 Si\n0.346369 0.356668 0.916029 O\n0.617064 0.115565 0.982136 O\n0.178359 0.053123 0.034679 O\n0.946877 0.821641 0.965321 O\n0.884435 0.382936 0.017864 O\n0.368954 0.322458 0.090617 O\n0.643332 0.653631 0.083971 O\n0.091157 0.602627 0.152809 O\n0.026177 0.194944 0.203936 O\n0.800302 0.978770 0.121185 O\n0.391526 0.885822 0.184399 O\n0.331080 0.368836 0.253426 O\n0.668167 0.642968 0.248000 O\n0.612422 0.112377 0.308125 O\n0.204760 0.025922 0.369641 O\n0.975109 0.798500 0.297847 O\n0.884277 0.388081 0.356277 O\n0.371946 0.329617 0.418920 O\n0.632914 0.668245 0.414761 O\n0.116380 0.611203 0.475098 O\n0.027628 0.203127 0.535648 O\n0.796873 0.972372 0.464352 O\n0.388797 0.883620 0.524902 O\n0.331755 0.367086 0.585239 O\n0.670383 0.628054 0.581080 O\n0.611919 0.115723 0.643723 O\n0.201500 0.024891 0.702153 O\n0.974078 0.795240 0.630359 O\n0.887623 0.387578 0.691875 O\n0.357032 0.331833 0.752000 O\n0.631164 0.668920 0.746574 O\n0.114178 0.608474 0.815601 O\n0.021230 0.199698 0.878815 O\n0.805056 0.973823 0.796064 O\n0.397373 0.908843 0.847191 O\n0.677542 0.631046 0.909383 O\n",
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"elements": [
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],
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"energy": -464.27998406,
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"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 5
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{
"id": "mp-1246931",
"created_at": "2022-09-04T14:40:15.532948Z",
"structure_string": "Lu3 Mg2 V1 S8\n1.0\n6.659609 -0.001786 3.855553\n2.223616 6.165343 3.846013\n0.001095 -0.011006 7.709270\nLu Mg V S\n3 2 1 8\ndirect\n0.500010 0.500017 0.499985 Lu\n0.499986 0.500000 0.000002 Lu\n0.000008 0.499990 0.500004 Lu\n0.875402 0.873979 0.875248 Mg\n0.124589 0.126036 0.124746 Mg\n0.500009 0.999994 0.500008 V\n0.732906 0.761669 0.732631 S\n0.267757 0.237568 0.726971 S\n0.255521 0.733293 0.255506 S\n0.727032 0.237804 0.267710 S\n0.744463 0.266717 0.744490 S\n0.272965 0.762183 0.732292 S\n0.267093 0.238319 0.267375 S\n0.732263 0.762426 0.273033 S\n",
"nsites": 14,
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"formula_full": "Lu3 Mg2 V1 S8",
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{
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