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{
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{
"id": "mp-1097378",
"created_at": "2022-09-04T14:47:09.201590Z",
"structure_string": "Hf1 Sc1 Hg2\n1.0\n-5.829692 5.970137 8.443256\n5.829692 -5.970137 8.443256\n5.829692 5.970137 -8.443256\nHf Sc Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.250972 0.250972 Hg\n0.000000 0.749028 0.749028 Hg\n",
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{
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"structure_string": "Al16 Fe16 N32\n1.0\n5.111992 0.000000 0.000000\n0.000000 10.598975 0.000000\n0.000000 0.000000 12.805554\nAl Fe N\n16 16 32\ndirect\n0.621719 0.041306 0.184203 Al\n0.121719 0.458694 0.815797 Al\n0.378281 0.541306 0.315797 Al\n0.878281 0.958694 0.684203 Al\n0.378281 0.958694 0.815797 Al\n0.878281 0.541306 0.184203 Al\n0.621719 0.458694 0.684203 Al\n0.121719 0.041306 0.315797 Al\n0.805025 0.293405 0.064052 Al\n0.305025 0.206595 0.935948 Al\n0.194975 0.793405 0.435948 Al\n0.694975 0.706595 0.564052 Al\n0.194975 0.706595 0.935948 Al\n0.694975 0.793405 0.064052 Al\n0.805025 0.206595 0.564052 Al\n0.305025 0.293405 0.435948 Al\n0.654532 0.952525 0.440205 Fe\n0.154532 0.547475 0.559795 Fe\n0.345468 0.452525 0.059795 Fe\n0.845468 0.047475 0.940205 Fe\n0.345468 0.047475 0.559795 Fe\n0.845468 0.452525 0.440205 Fe\n0.654532 0.547475 0.940205 Fe\n0.154532 0.952525 0.059795 Fe\n0.789861 0.294131 0.304584 Fe\n0.289861 0.205869 0.695416 Fe\n0.210139 0.794131 0.195416 Fe\n0.710139 0.705869 0.804584 Fe\n0.210139 0.705869 0.695416 Fe\n0.710139 0.794131 0.304584 Fe\n0.789861 0.205869 0.804584 Fe\n0.289861 0.294131 0.195416 Fe\n0.720162 0.475336 0.305641 N\n0.220162 0.024664 0.694359 N\n0.279838 0.975336 0.194359 N\n0.779838 0.524664 0.805641 N\n0.279838 0.524664 0.694359 N\n0.779838 0.975336 0.305641 N\n0.720162 0.024664 0.805641 N\n0.220162 0.475336 0.194359 N\n0.675435 0.291184 0.445606 N\n0.175435 0.208816 0.554394 N\n0.324565 0.791184 0.054394 N\n0.824565 0.708816 0.945606 N\n0.324565 0.708816 0.554394 N\n0.824565 0.791184 0.445606 N\n0.675435 0.208816 0.945606 N\n0.175435 0.291184 0.054394 N\n0.709714 0.467670 0.067655 N\n0.209714 0.032330 0.932345 N\n0.290286 0.967670 0.432345 N\n0.790286 0.532330 0.567655 N\n0.290286 0.532330 0.932345 N\n0.790286 0.967670 0.067655 N\n0.709714 0.032330 0.567655 N\n0.209714 0.467670 0.432345 N\n0.643149 0.217697 0.181793 N\n0.143149 0.282303 0.818207 N\n0.356851 0.717697 0.318207 N\n0.856851 0.782303 0.681793 N\n0.356851 0.782303 0.818207 N\n0.856851 0.717697 0.181793 N\n0.643149 0.282303 0.681793 N\n0.143149 0.217697 0.318207 N\n",
"nsites": 64,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Al-Fe-N",
"density": 4.244367217695921,
"density_atomic": 0.09224175745231765,
"volume": 693.8289313609771,
"volume_molar": 6.528649200025286,
"formula_full": "Al16 Fe16 N32",
"formula_reduced": "AlFeN2",
"formula_anonymous": "ABC2",
"energy": -499.58565486,
"energy_per_atom": -7.8060258571875,
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"updated_at": "2021-11-28T01:37:55.846000Z",
"spacegroup": 61
},
{
"id": "mp-1212286",
"created_at": "2022-09-04T14:47:09.200906Z",
"structure_string": "Ho4 Mn1 Si7\n1.0\n4.109782 0.000000 0.000000\n0.000000 3.918603 0.000000\n0.000000 -1.959301 14.440007\nHo Mn Si\n4 1 7\ndirect\n0.500000 0.914110 0.828219 Ho\n0.000000 0.793256 0.586511 Ho\n0.500000 0.525745 0.051490 Ho\n0.000000 0.185707 0.371413 Ho\n0.000000 0.076635 0.153270 Mn\n0.500000 0.264618 0.529237 Si\n0.000000 0.611708 0.223417 Si\n0.500000 0.712995 0.425990 Si\n0.000000 0.449722 0.899444 Si\n0.000000 0.995578 0.991155 Si\n0.500000 0.107283 0.214566 Si\n0.000000 0.370044 0.740088 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Ho-Mn-Si",
"density": 6.506881715168949,
"density_atomic": 0.05160167390952294,
"volume": 232.55059556867275,
"volume_molar": 11.670436836136496,
"formula_full": "Ho4 Mn1 Si7",
"formula_reduced": "Ho4MnSi7",
"formula_anonymous": "AB4C7",
"energy": -71.78509933,
"energy_per_atom": -5.982091610833333,
"energy_above_hull": null,
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"spacegroup": 38
},
{
"id": "mp-780571",
"created_at": "2022-09-04T14:47:09.183048Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.192752 0.000000 0.000000\n2.681299 8.672083 0.000000\n1.655830 1.586243 9.396507\nLi Mn B O\n6 8 8 24\ndirect\n0.319216 0.618734 0.998856 Li\n0.413870 0.892702 0.242519 Li\n0.185771 0.382167 0.500123 Li\n0.814229 0.617833 0.499877 Li\n0.586130 0.107298 0.757481 Li\n0.680784 0.381266 0.001144 Li\n0.012051 0.812184 0.223310 Mn\n0.218306 0.707431 0.533380 Mn\n0.735228 0.708884 0.020722 Mn\n0.535324 0.795551 0.716301 Mn\n0.464676 0.204449 0.283699 Mn\n0.264772 0.291116 0.979278 Mn\n0.781694 0.292569 0.466620 Mn\n0.987949 0.187816 0.776690 Mn\n0.047399 0.470386 0.232323 B\n0.466099 0.540741 0.269267 B\n0.286561 0.960548 0.970379 B\n0.757598 0.966702 0.477339 B\n0.242402 0.033298 0.522661 B\n0.713439 0.039452 0.029621 B\n0.533901 0.459259 0.730733 B\n0.952601 0.529614 0.767677 B\n0.186672 0.965684 0.106788 O\n0.038765 0.605852 0.131513 O\n0.254621 0.894142 0.622412 O\n0.703376 0.900110 0.123686 O\n0.355075 0.680126 0.319888 O\n0.186374 0.328380 0.192809 O\n0.066615 0.526018 0.632835 O\n0.570564 0.535591 0.132197 O\n0.652755 0.977078 0.613331 O\n0.461342 0.398845 0.363364 O\n0.113769 0.176143 0.560592 O\n0.396063 0.818392 0.922598 O\n0.603937 0.181608 0.077402 O\n0.886231 0.823857 0.439408 O\n0.538658 0.601155 0.636636 O\n0.347245 0.022922 0.386669 O\n0.429436 0.464409 0.867803 O\n0.933385 0.473982 0.367165 O\n0.813626 0.671620 0.807191 O\n0.644925 0.319874 0.680112 O\n0.296624 0.099890 0.876314 O\n0.745379 0.105858 0.377588 O\n0.961235 0.394148 0.868487 O\n0.813328 0.034316 0.893212 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1314170359018094,
"density_atomic": 0.09115579351838289,
"volume": 504.63056953942737,
"volume_molar": 6.606426786011738,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.77526218,
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"updated_at": "2021-11-28T01:37:55.652000Z",
"spacegroup": 2
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{
"id": "mp-1225268",
"created_at": "2022-09-04T14:47:09.178754Z",
"structure_string": "Dy1 Co1 C1\n1.0\n0.000000 0.000000 3.535211\n3.541980 0.000000 0.000000\n0.000000 3.604209 0.000000\nDy Co C\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 3,
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"elements": [
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"Co",
"C"
],
"chemical_system": "C-Co-Dy",
"density": 8.589348164339524,
"density_atomic": 0.06647369857349542,
"volume": 45.1306315787906,
"volume_molar": 9.0594338651726,
"formula_full": "Dy1 Co1 C1",
"formula_reduced": "DyCoC",
"formula_anonymous": "ABC",
"energy": -21.70963138,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:58.258000Z",
"spacegroup": 123
},
{
"id": "mp-697784",
"created_at": "2022-09-04T14:47:09.162081Z",
"structure_string": "Li2 Fe4 P6 O24\n1.0\n4.335003 7.531049 0.000000\n-4.335003 7.531049 0.000000\n0.000000 4.963806 7.267582\nLi Fe P O\n2 4 6 24\ndirect\n0.361270 0.033853 0.449871 Li\n0.033853 0.361270 0.949871 Li\n0.353278 0.853452 0.926056 Fe\n0.146660 0.652584 0.564440 Fe\n0.652584 0.146660 0.064440 Fe\n0.853452 0.353278 0.426056 Fe\n0.527261 0.753677 0.257343 P\n0.042159 0.961122 0.742309 P\n0.961122 0.042159 0.242309 P\n0.247210 0.472033 0.244826 P\n0.472033 0.247210 0.744826 P\n0.753677 0.527261 0.757343 P\n0.763266 0.485035 0.602274 O\n0.241669 0.511043 0.400441 O\n0.775546 0.053147 0.246539 O\n0.485035 0.763266 0.102274 O\n0.368364 0.727864 0.444460 O\n0.121042 0.019031 0.059988 O\n0.545626 0.936398 0.225383 O\n0.276878 0.404260 0.745190 O\n0.589411 0.714697 0.762951 O\n0.457866 0.062245 0.779466 O\n0.053147 0.775546 0.746539 O\n0.233090 0.942280 0.736483 O\n0.878394 0.997696 0.915158 O\n0.278870 0.628691 0.059051 O\n0.714697 0.589411 0.262951 O\n0.942280 0.233090 0.236483 O\n0.511043 0.241669 0.900441 O\n0.628691 0.278870 0.559051 O\n0.727864 0.368364 0.944460 O\n0.019031 0.121042 0.559988 O\n0.936398 0.545626 0.725383 O\n0.997696 0.878394 0.415158 O\n0.062245 0.457866 0.279466 O\n0.404260 0.276878 0.245190 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
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"density": 2.824270855470335,
"density_atomic": 0.07586434085680858,
"volume": 474.5312434460981,
"volume_molar": 7.938038730695084,
"formula_full": "Li2 Fe4 P6 O24",
"formula_reduced": "LiFe2(PO4)3",
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"energy": -269.58339789,
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"spacegroup": 9
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{
"id": "mp-1022594",
"created_at": "2022-09-04T14:47:09.161998Z",
"structure_string": "Mg12 Zn2 Ga2\n1.0\n4.935307 0.000000 0.000000\n0.000000 6.310967 0.000000\n0.000000 0.000000 10.638790\nMg Zn Ga\n12 2 2\ndirect\n0.500000 0.249956 0.583906 Mg\n0.500000 0.750044 0.583906 Mg\n0.000000 0.251050 0.413768 Mg\n0.000000 0.748950 0.413768 Mg\n0.000000 0.000000 0.669537 Mg\n0.000000 0.000000 0.168852 Mg\n0.500000 0.749956 0.083906 Mg\n0.500000 0.250044 0.083906 Mg\n0.000000 0.751050 0.913768 Mg\n0.000000 0.248950 0.913768 Mg\n0.000000 0.500000 0.169537 Mg\n0.000000 0.500000 0.668852 Mg\n0.500000 0.000000 0.833091 Zn\n0.500000 0.500000 0.333091 Zn\n0.500000 0.000000 0.333175 Ga\n0.500000 0.500000 0.833175 Ga\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.815946245256299,
"density_atomic": 0.04828560351189769,
"volume": 331.3617069331558,
"volume_molar": 12.471917760158325,
"formula_full": "Mg12 Zn2 Ga2",
"formula_reduced": "Mg6ZnGa",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "mp-1017360",
"created_at": "2022-09-04T14:47:09.160493Z",
"structure_string": "Na2 Sr2 Mg12\n1.0\n5.406916 0.000000 0.000000\n0.000000 6.848417 0.000000\n0.000000 0.000000 11.967873\nNa Sr Mg\n2 2 12\ndirect\n0.000000 0.500000 0.339606 Na\n0.000000 0.000000 0.839606 Na\n0.500000 0.500000 0.166146 Sr\n0.500000 0.000000 0.666146 Sr\n0.000000 0.239702 0.079537 Mg\n0.000000 0.760298 0.079537 Mg\n0.000000 0.000000 0.332446 Mg\n0.500000 0.749802 0.419690 Mg\n0.500000 0.250198 0.419690 Mg\n0.500000 0.000000 0.163348 Mg\n0.000000 0.739702 0.579537 Mg\n0.000000 0.260298 0.579537 Mg\n0.000000 0.500000 0.832446 Mg\n0.500000 0.249802 0.919690 Mg\n0.500000 0.750198 0.919690 Mg\n0.500000 0.500000 0.663348 Mg\n",
"nsites": 16,
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"density": 1.921797744956882,
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"formula_full": "Na2 Sr2 Mg12",
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{
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},
{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.338449 0.000000 0.000000\n0.000000 5.184036 0.000000\n0.000000 1.956818 4.808464\nLi Mn Co O\n9 2 5 16\ndirect\n0.249971 0.500000 0.000000 Li\n0.374815 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.625185 0.500000 0.500000 Li\n0.750029 0.500000 0.000000 Li\n0.877771 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.122229 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.125928 0.000000 0.000000 Mn\n0.874072 0.000000 0.000000 Mn\n0.250468 0.000000 0.500000 Co\n0.375400 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.624600 0.000000 0.000000 Co\n0.749532 0.000000 0.500000 Co\n0.250602 0.233168 0.772002 O\n0.375954 0.224802 0.272488 O\n0.500000 0.227207 0.777877 O\n0.624046 0.224802 0.272488 O\n0.749398 0.233168 0.772002 O\n0.867505 0.211640 0.243379 O\n0.000000 0.235661 0.780831 O\n0.132495 0.211640 0.243379 O\n0.250602 0.766832 0.227998 O\n0.375954 0.775198 0.727512 O\n0.500000 0.772793 0.222123 O\n0.624046 0.775198 0.727512 O\n0.749398 0.766832 0.227998 O\n0.867505 0.788360 0.756621 O\n0.000000 0.764339 0.219169 O\n0.132495 0.788360 0.756621 O\n",
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{
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}