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{
"id": "mp-768579",
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"structure_string": "Na4 Mn2 B2 P2 O14\n1.0\n6.395467 0.000000 0.000000\n0.000000 5.335801 0.000000\n0.000000 0.347862 9.096092\nNa Mn B P O\n4 2 2 2 14\ndirect\n0.995820 0.762334 0.774724 Na\n0.504180 0.762334 0.774724 Na\n0.495820 0.237666 0.225276 Na\n0.004180 0.237666 0.225276 Na\n0.250000 0.220001 0.655410 Mn\n0.750000 0.779999 0.344590 Mn\n0.250000 0.272058 0.918564 B\n0.750000 0.727942 0.081436 B\n0.750000 0.280433 0.567349 P\n0.250000 0.719567 0.432651 P\n0.750000 0.696875 0.939499 O\n0.250000 0.044046 0.845697 O\n0.250000 0.463248 0.805288 O\n0.941831 0.208425 0.664972 O\n0.558169 0.208425 0.664972 O\n0.250000 0.867534 0.574897 O\n0.750000 0.568567 0.530643 O\n0.250000 0.431433 0.469357 O\n0.750000 0.132466 0.425103 O\n0.441831 0.791575 0.335028 O\n0.058169 0.791575 0.335028 O\n0.750000 0.536752 0.194712 O\n0.750000 0.955954 0.154303 O\n0.250000 0.303125 0.060501 O\n",
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{
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"structure_string": "Hf16 N16 O8\n1.0\n8.709683 0.000000 0.000000\n-2.895093 8.225433 0.000000\n-2.892260 -4.085384 7.146455\nHf N O\n16 16 8\ndirect\n0.482709 0.991296 0.989692 Hf\n0.723418 0.973671 0.753293 Hf\n0.754892 0.716388 0.966950 Hf\n0.249545 0.784961 0.534031 Hf\n0.966622 0.258778 0.217156 Hf\n0.458572 0.234092 0.700986 Hf\n0.514230 0.500734 0.502255 Hf\n0.994581 0.003846 0.490297 Hf\n0.786624 0.542398 0.250980 Hf\n0.012060 0.501510 0.001594 Hf\n0.205171 0.469713 0.747946 Hf\n0.538190 0.751038 0.282349 Hf\n0.031388 0.749729 0.793324 Hf\n0.252229 0.287445 0.037482 Hf\n0.749083 0.209083 0.466535 Hf\n0.289323 0.030708 0.248495 Hf\n0.969377 0.225752 0.960209 N\n0.518418 0.049344 0.775330 N\n0.042566 0.534091 0.275550 N\n0.224902 0.987672 0.457019 N\n0.771772 0.009226 0.545571 N\n0.539059 0.486830 0.267272 N\n0.273435 0.726492 0.759056 N\n0.764847 0.773220 0.227741 N\n0.951356 0.464472 0.728332 N\n0.260856 0.036751 0.988179 N\n0.011992 0.237819 0.462939 N\n0.273736 0.544369 0.032464 N\n0.768450 0.738779 0.726346 N\n0.488827 0.954616 0.224908 N\n0.544021 0.274254 0.511858 N\n0.030910 0.772112 0.048117 N\n0.448629 0.721984 0.485358 O\n0.229823 0.270075 0.277431 O\n0.721255 0.455744 0.966855 O\n0.985999 0.760497 0.534498 O\n0.738880 0.964641 0.016365 O\n0.239257 0.228791 0.773182 O\n0.466499 0.507754 0.741255 O\n0.726496 0.269323 0.230804 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 10.404563810527382,
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"volume": 511.97856782931825,
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"formula_full": "Hf16 N16 O8",
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"formula_anonymous": "AB2C2",
"energy": -433.6069720400001,
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"updated_at": "2021-11-28T01:34:26.914000Z",
"spacegroup": 1
},
{
"id": "mp-769809",
"created_at": "2022-09-04T14:39:09.743449Z",
"structure_string": "Gd6 Ta2 O14\n1.0\n3.784817 -5.344433 0.000000\n3.784818 5.344433 0.000000\n0.000000 0.000000 7.589869\nGd Ta O\n6 2 14\ndirect\n0.466161 0.000289 0.252649 Gd\n0.999711 0.533839 0.247351 Gd\n0.480919 0.480919 0.000000 Gd\n0.519081 0.519081 0.500000 Gd\n0.533839 0.999711 0.752649 Gd\n0.000289 0.466161 0.747351 Gd\n0.001449 0.001449 0.500000 Ta\n0.998551 0.998551 0.000000 Ta\n0.937283 0.062717 0.750000 O\n0.637534 0.362466 0.750000 O\n0.312549 0.060820 0.535609 O\n0.939180 0.687451 0.964391 O\n0.628686 0.371314 0.250000 O\n0.922187 0.677088 0.528311 O\n0.322912 0.077813 0.971689 O\n0.077813 0.322912 0.028311 O\n0.677088 0.922187 0.471689 O\n0.371314 0.628686 0.750000 O\n0.687451 0.939180 0.035609 O\n0.060820 0.312549 0.464391 O\n0.362466 0.637534 0.250000 O\n0.062717 0.937283 0.250000 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density_atomic": 0.07164927908399785,
"volume": 307.05124016960946,
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"formula_full": "Gd6 Ta2 O14",
"formula_reduced": "Gd3TaO7",
"formula_anonymous": "AB3C7",
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"updated_at": "2021-11-28T01:34:26.471000Z",
"spacegroup": 20
},
{
"id": "mp-1516623",
"created_at": "2022-09-04T14:39:09.755755Z",
"structure_string": "Ba1 Sr1 Cr1 Sn1 O6\n1.0\n0.000000 -4.054295 -4.054295\n4.054295 0.000000 -4.054295\n4.054295 -4.054295 -0.000000\nBa Sr Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.755763 0.244237 0.244237 O\n0.244237 0.755763 0.755763 O\n0.755763 0.244237 0.755763 O\n0.244237 0.755763 0.244237 O\n0.755763 0.755763 0.244237 O\n0.244237 0.244237 0.755763 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.07502810317559948,
"volume": 133.2833908461674,
"volume_molar": 8.026513406457155,
"formula_full": "Ba1 Sr1 Cr1 Sn1 O6",
"formula_reduced": "BaSrCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -72.13610786,
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"updated_at": "2021-11-28T01:34:38.009000Z",
"spacegroup": 216
},
{
"id": "mp-1219006",
"created_at": "2022-09-04T14:39:10.754160Z",
"structure_string": "Sn7 Pd5\n1.0\n2.191888 6.648193 0.000000\n-2.191888 6.648193 0.000000\n0.000000 3.560982 9.055383\nSn Pd\n7 5\ndirect\n0.252990 0.240340 0.380605 Sn\n0.759660 0.747010 0.619395 Sn\n0.226508 0.228656 0.883277 Sn\n0.771344 0.773492 0.116723 Sn\n0.487793 0.497352 0.825421 Sn\n0.502648 0.512207 0.174579 Sn\n0.824517 0.175483 0.500000 Sn\n0.127445 0.131840 0.196987 Pd\n0.868160 0.872555 0.803013 Pd\n0.120221 0.111984 0.680156 Pd\n0.888016 0.879779 0.319844 Pd\n0.990898 0.009102 0.000000 Pd\n",
"nsites": 12,
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"elements": [
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn",
"density": 8.576467769526207,
"density_atomic": 0.04546973770932271,
"volume": 263.9117928656894,
"volume_molar": 13.244283040509545,
"formula_full": "Sn7 Pd5",
"formula_reduced": "Sn7Pd5",
"formula_anonymous": "A5B7",
"energy": -59.00901289000001,
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"spacegroup": 5
},
{
"id": "mp-766140",
"created_at": "2022-09-04T14:39:09.780519Z",
"structure_string": "K8 Li14 Mn4 O16\n1.0\n5.702699 0.000000 0.000000\n-0.001955 8.975290 0.000000\n-1.519305 -0.005684 10.821752\nK Li Mn O\n8 14 4 16\ndirect\n0.087092 0.005660 0.837067 K\n0.131559 0.756700 0.370340 K\n0.421831 0.501958 0.659762 K\n0.625646 0.747330 0.859756 K\n0.382240 0.252203 0.122656 K\n0.587216 0.500447 0.337200 K\n0.890258 0.252254 0.632964 K\n0.920007 0.003897 0.158430 K\n0.007131 0.507784 0.502096 Li\n0.096472 0.748152 0.693247 Li\n0.317715 0.482391 0.926504 Li\n0.190291 0.982832 0.572640 Li\n0.072840 0.478015 0.202257 Li\n0.414767 0.248951 0.808986 Li\n0.494751 0.989929 0.997238 Li\n0.576484 0.014635 0.696308 Li\n0.435453 0.980298 0.298286 Li\n0.597513 0.756082 0.193884 Li\n0.806599 0.012133 0.435501 Li\n0.932502 0.511385 0.804652 Li\n0.700944 0.511149 0.063724 Li\n0.912609 0.255641 0.307628 Li\n0.343667 0.209312 0.449294 Mn\n0.839437 0.279248 0.948753 Mn\n0.163513 0.707152 0.051407 Mn\n0.669142 0.781950 0.551708 Mn\n0.123878 0.318592 0.859185 O\n0.150326 0.688072 0.876936 O\n0.135981 0.055319 0.383691 O\n0.154310 0.410228 0.390986 O\n0.363941 0.188093 0.624302 O\n0.382192 0.819267 0.639685 O\n0.629948 0.455246 0.880731 O\n0.347976 0.905997 0.114140 O\n0.368281 0.550900 0.115268 O\n0.637596 0.083413 0.884426 O\n0.603038 0.182918 0.357384 O\n0.641676 0.818188 0.364405 O\n0.867337 0.587776 0.621870 O\n0.876283 0.959381 0.618672 O\n0.868236 0.317487 0.136323 O\n0.901314 0.681845 0.141730 O\n",
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"elements": [
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"formula_full": "K8 Li14 Mn4 O16",
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{
"id": "mp-766831",
"created_at": "2022-09-04T14:39:09.792536Z",
"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
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"volume": 735.1946635308187,
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"formula_full": "Na8 Ti10 Mn8 O36",
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"spacegroup": 55
},
{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
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},
{
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"structure_string": "Sr2 Zn1 Hg1\n1.0\n-6.602590 7.174756 9.335879\n6.602590 -7.174756 9.335879\n6.602590 7.174756 -9.335879\nSr Zn Hg\n2 1 1\ndirect\n0.249283 0.000000 0.249283 Sr\n0.750717 0.000000 0.750717 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
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"elements": [
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],
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"volume": 1769.0360024759325,
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"formula_full": "Sr2 Zn1 Hg1",
"formula_reduced": "Sr2ZnHg",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:33.791000Z",
"spacegroup": 71
},
{
"id": "mp-1100940",
"created_at": "2022-09-04T14:39:09.933270Z",
"structure_string": "V1 Cu6 Ag1 Mo5 O24\n1.0\n6.569104 -0.251130 -1.893616\n-2.010434 8.116289 -2.021995\n0.525949 0.421838 9.907228\nV Cu Ag Mo O\n1 6 1 5 24\ndirect\n0.105546 0.090511 0.339263 V\n0.049637 0.206274 0.017350 Cu\n0.252927 0.268876 0.766803 Cu\n0.368104 0.941628 0.592504 Cu\n0.616620 0.046497 0.391837 Cu\n0.752963 0.737369 0.238278 Cu\n0.952535 0.800634 0.992534 Cu\n0.990525 0.487865 0.483510 Ag\n0.232560 0.671210 0.259576 Mo\n0.405833 0.725230 0.880858 Mo\n0.593882 0.278767 0.118419 Mo\n0.769504 0.332708 0.742603 Mo\n0.890501 0.907080 0.656084 Mo\n0.007195 0.750759 0.178247 O\n0.232834 0.782151 0.983060 O\n0.142301 0.027799 0.651429 O\n0.225282 0.677805 0.439700 O\n0.144929 0.281507 0.437912 O\n0.319565 0.508160 0.796062 O\n0.084625 0.090660 0.162496 O\n0.182193 0.466804 0.165721 O\n0.334609 0.224896 0.996265 O\n0.409258 0.836380 0.747662 O\n0.327151 0.010912 0.412549 O\n0.494553 0.767644 0.264813 O\n0.507420 0.235252 0.735986 O\n0.664864 0.982739 0.579841 O\n0.588916 0.165155 0.248541 O\n0.663309 0.779396 0.004122 O\n0.823858 0.536572 0.839135 O\n0.903925 0.899089 0.835741 O\n0.682487 0.495558 0.206590 O\n0.851702 0.707507 0.552664 O\n0.774203 0.326835 0.563409 O\n0.861401 0.973817 0.351644 O\n0.767792 0.222295 0.016678 O\n0.989404 0.241040 0.818962 O\n",
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"elements": [
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],
"chemical_system": "Ag-Cu-Mo-O-V",
"density": 4.326483142282059,
"density_atomic": 0.06867383227174992,
"volume": 538.778728025355,
"volume_molar": 8.769192807195797,
"formula_full": "V1 Cu6 Ag1 Mo5 O24",
"formula_reduced": "VCu6AgMo5O24",
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"energy_per_atom": -7.218026761351351,
"energy_above_hull": null,
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"energy_uncorrected": -232.86899017,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:36.338000Z",
"spacegroup": 1
},
{
"id": "mp-1217793",
"created_at": "2022-09-04T14:39:10.224611Z",
"structure_string": "Sr1 Ti1 Fe3 Bi3 O12\n1.0\n9.460552 -2.816783 0.000000\n9.460552 2.816783 0.000000\n8.621883 0.000000 4.806188\nSr Ti Fe Bi O\n1 1 3 3 12\ndirect\n0.365750 0.365750 0.365750 Sr\n0.989534 0.989534 0.989534 Ti\n0.741620 0.741620 0.741620 Fe\n0.245658 0.245658 0.245658 Fe\n0.493833 0.493833 0.493833 Fe\n0.853838 0.853838 0.853838 Bi\n0.103415 0.103415 0.103415 Bi\n0.603864 0.603864 0.603864 Bi\n0.625657 0.191896 0.056233 O\n0.112754 0.700323 0.563047 O\n0.056233 0.625657 0.191896 O\n0.563047 0.112754 0.700323 O\n0.191896 0.056233 0.625657 O\n0.700323 0.563047 0.112754 O\n0.461360 0.859865 0.310365 O\n0.939309 0.355169 0.832489 O\n0.310365 0.461360 0.859865 O\n0.832489 0.939309 0.355169 O\n0.859865 0.310365 0.461360 O\n0.355169 0.832489 0.939309 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Sr-Ti",
"density": 7.273179472276719,
"density_atomic": 0.07807812529177492,
"volume": 256.1536912580928,
"volume_molar": 7.7129679247490825,
"formula_full": "Sr1 Ti1 Fe3 Bi3 O12",
"formula_reduced": "SrTiFe3(BiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -148.30592934,
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"energy_above_hull": null,
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"energy_uncorrected": -133.29392934,
"band_gap": 2.0819,
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"updated_at": "2021-11-28T01:34:33.412000Z",
"spacegroup": 146
},
{
"id": "mp-1219311",
"created_at": "2022-09-04T14:39:10.373363Z",
"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
"nsites": 14,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-Mn-S-Sc",
"density": 3.3131212224604036,
"density_atomic": 0.045015261721782586,
"volume": 311.00563374544356,
"volume_molar": 13.377997882629053,
"formula_full": "Sc1 Mn2 Ga3 S8",
"formula_reduced": "ScMn2Ga3S8",
"formula_anonymous": "AB2C3D8",
"energy": -81.89333529,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.641000Z",
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}
]
}