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{
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{
"id": "mp-1193905",
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{
"id": "mp-9600",
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"structure_string": "Cu4 Ge2 O8\n1.0\n-2.797486 2.797486 5.222883\n2.797486 -2.797486 5.222883\n2.797486 2.797486 -5.222883\nCu Ge O\n4 2 8\ndirect\n0.875000 0.125000 0.750000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.250000 Cu\n0.375000 0.125000 0.250000 Cu\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.611392 0.848315 0.763077 O\n0.151685 0.914762 0.763077 O\n0.151685 0.388608 0.236923 O\n0.138608 0.401685 0.736923 O\n0.664762 0.401685 0.263077 O\n0.598315 0.335238 0.736923 O\n0.085238 0.848315 0.236923 O\n0.598315 0.861392 0.263077 O\n",
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"formula_full": "Cu4 Ge2 O8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1209430",
"created_at": "2022-09-04T14:43:17.877256Z",
"structure_string": "Pr3 P6 Pd20\n1.0\n0.000000 6.202992 6.202992\n6.202992 0.000000 6.202992\n6.202992 6.202992 0.000000\nPr P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Pr\n0.738261 0.261739 0.261739 P\n0.261739 0.738261 0.738261 P\n0.261739 0.738261 0.261739 P\n0.738261 0.261739 0.738261 P\n0.261739 0.261739 0.738261 P\n0.738261 0.738261 0.261739 P\n0.386709 0.386709 0.386709 Pd\n0.613291 0.613291 0.613291 Pd\n0.386709 0.386709 0.839874 Pd\n0.386709 0.839874 0.386709 Pd\n0.613291 0.613291 0.160126 Pd\n0.613291 0.160126 0.613291 Pd\n0.839874 0.386709 0.386709 Pd\n0.160126 0.613291 0.613291 Pd\n0.347548 0.000000 0.000000 Pd\n0.652452 0.000000 0.000000 Pd\n0.000000 0.347548 0.652452 Pd\n0.000000 0.652452 0.347548 Pd\n0.000000 0.347548 0.000000 Pd\n0.652452 0.000000 0.347548 Pd\n0.000000 0.652452 0.000000 Pd\n0.347548 0.000000 0.652452 Pd\n0.000000 0.000000 0.347548 Pd\n0.000000 0.000000 0.652452 Pd\n0.652452 0.347548 0.000000 Pd\n0.347548 0.652452 0.000000 Pd\n",
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"spacegroup": 225
},
{
"id": "mp-1228328",
"created_at": "2022-09-04T14:43:17.879497Z",
"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n4.012234 0.000000 0.000000\n0.000000 4.012234 0.000000\n0.000000 0.000000 20.087900\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.197651 Ba\n0.500000 0.500000 0.399926 Ba\n0.500000 0.500000 0.600074 Ba\n0.500000 0.500000 0.802349 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.902817 Fe\n0.000000 0.000000 0.097183 Fe\n0.000000 0.000000 0.299277 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.700723 Fe\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.195795 O\n0.000000 0.000000 0.400216 O\n0.000000 0.000000 0.599784 O\n0.000000 0.000000 0.804205 O\n0.000000 0.500000 0.905690 O\n0.000000 0.500000 0.094310 O\n0.000000 0.500000 0.298714 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.701286 O\n0.500000 0.000000 0.905690 O\n0.500000 0.000000 0.094310 O\n0.500000 0.000000 0.298714 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.701286 O\n",
"nsites": 25,
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"elements": [
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"Fe",
"O"
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"chemical_system": "Ba-Fe-O-Sr",
"density": 5.936821368056809,
"density_atomic": 0.07730951758122069,
"volume": 323.3754495199795,
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"formula_full": "Ba4 Sr1 Fe5 O15",
"formula_reduced": "Ba4Sr(FeO3)5",
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"updated_at": "2021-11-28T01:36:10.134000Z",
"spacegroup": 123
},
{
"id": "mp-1183730",
"created_at": "2022-09-04T14:43:48.475006Z",
"structure_string": "Ce1 Ho1 Zn2\n1.0\n0.000000 3.593660 3.593660\n3.593660 0.000000 3.593660\n3.593660 3.593660 0.000000\nCe Ho Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ce-Ho-Zn",
"density": 7.797573261373882,
"density_atomic": 0.04309422141517204,
"volume": 92.81986931527979,
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"formula_full": "Ce1 Ho1 Zn2",
"formula_reduced": "CeHoZn2",
"formula_anonymous": "ABC2",
"energy": -14.10994938,
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"spacegroup": 225
},
{
"id": "mp-1201057",
"created_at": "2022-09-04T14:43:17.889393Z",
"structure_string": "Ba2 B24 H24 O12\n1.0\n6.011624 5.095643 0.000000\n-6.011624 5.095643 0.000000\n0.000000 0.000000 13.860382\nBa B H O\n2 24 24 12\ndirect\n0.761373 0.761373 0.250000 Ba\n0.238627 0.238627 0.750000 Ba\n0.335719 0.335719 0.977863 B\n0.664281 0.664281 0.022137 B\n0.335719 0.335719 0.522137 B\n0.664281 0.664281 0.477863 B\n0.399413 0.399413 0.096698 B\n0.600587 0.600587 0.903302 B\n0.399413 0.399413 0.403302 B\n0.600587 0.600587 0.596698 B\n0.624724 0.476409 0.095531 B\n0.523591 0.375276 0.904469 B\n0.624724 0.476409 0.404469 B\n0.523591 0.375276 0.595531 B\n0.375276 0.523591 0.904469 B\n0.476409 0.624724 0.095531 B\n0.375276 0.523591 0.595531 B\n0.476409 0.624724 0.404469 B\n0.297509 0.538367 0.023558 B\n0.461633 0.702491 0.976442 B\n0.297509 0.538367 0.476442 B\n0.461633 0.702491 0.523558 B\n0.702491 0.461633 0.976442 B\n0.538367 0.297509 0.023558 B\n0.702491 0.461633 0.523558 B\n0.538367 0.297509 0.476442 B\n0.219329 0.219329 0.960758 H\n0.780671 0.780671 0.039242 H\n0.219329 0.219329 0.539242 H\n0.780671 0.780671 0.460758 H\n0.331262 0.331262 0.167278 H\n0.668738 0.668738 0.832722 H\n0.331262 0.331262 0.332722 H\n0.668738 0.668738 0.667278 H\n0.714563 0.457185 0.163969 H\n0.542815 0.285437 0.836031 H\n0.714563 0.457185 0.336031 H\n0.542815 0.285437 0.663969 H\n0.285437 0.542815 0.836031 H\n0.457185 0.714563 0.163969 H\n0.285437 0.542815 0.663969 H\n0.457185 0.714563 0.336031 H\n0.155179 0.568342 0.038526 H\n0.431658 0.844821 0.961474 H\n0.155179 0.568342 0.461474 H\n0.431658 0.844821 0.538526 H\n0.844821 0.431658 0.961474 H\n0.568342 0.155179 0.038526 H\n0.844821 0.431658 0.538526 H\n0.568342 0.155179 0.461474 H\n0.856879 0.201693 0.250000 O\n0.798307 0.143121 0.750000 O\n0.143121 0.798307 0.750000 O\n0.201693 0.856879 0.250000 O\n0.834269 0.114279 0.329657 O\n0.885721 0.165731 0.670343 O\n0.834269 0.114279 0.170343 O\n0.885721 0.165731 0.829657 O\n0.165731 0.885721 0.670343 O\n0.114279 0.834269 0.329657 O\n0.165731 0.885721 0.829657 O\n0.114279 0.834269 0.170343 O\n",
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"density": 1.4671983577850685,
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"volume": 849.1726516678832,
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"formula_full": "Ba2 B24 H24 O12",
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"energy": -321.02796,
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"spacegroup": 63
},
{
"id": "mp-1021272",
"created_at": "2022-09-04T14:43:15.333462Z",
"structure_string": "Li2 Mg12 Sb2\n1.0\n5.211705 0.000000 0.000000\n0.000000 6.230371 0.000000\n0.000000 0.000000 11.126655\nLi Mg Sb\n2 12 2\ndirect\n0.000000 0.000000 0.166864 Li\n0.000000 0.500000 0.666864 Li\n0.000000 0.249091 0.416409 Mg\n0.000000 0.750909 0.416409 Mg\n0.500000 0.754649 0.082838 Mg\n0.500000 0.245351 0.082838 Mg\n0.500000 0.000000 0.332675 Mg\n0.500000 0.500000 0.335581 Mg\n0.000000 0.749091 0.916409 Mg\n0.000000 0.250909 0.916409 Mg\n0.500000 0.254649 0.582838 Mg\n0.500000 0.745351 0.582838 Mg\n0.500000 0.500000 0.832675 Mg\n0.500000 0.000000 0.835581 Mg\n0.000000 0.500000 0.166381 Sb\n0.000000 0.000000 0.666381 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.523551251238844,
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"volume": 361.29200884584554,
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"formula_full": "Li2 Mg12 Sb2",
"formula_reduced": "LiMg6Sb",
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"energy": -33.21056959,
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"spacegroup": 38
},
{
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"structure_string": "Mg2 Ga2\n1.0\n3.250597 0.000000 0.000000\n0.000000 4.830700 0.000000\n0.000000 0.000000 5.134092\nMg Ga\n2 2\ndirect\n0.500000 0.592541 0.000000 Mg\n0.000000 0.407459 0.500000 Mg\n0.000000 0.082504 0.000000 Ga\n0.500000 0.917496 0.500000 Ga\n",
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{
"id": "mp-797419",
"created_at": "2022-09-04T14:43:15.314221Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n6.063758 0.000000 0.000000\n-1.078206 6.206685 0.000000\n-0.900287 -3.309443 9.374106\nLi Fe P O\n4 4 4 16\ndirect\n0.000215 0.490851 0.740211 Li\n0.825310 0.314862 0.012975 Li\n0.174690 0.685138 0.987025 Li\n0.999785 0.509149 0.259789 Li\n0.626876 0.909070 0.322222 Fe\n0.501045 0.496475 0.742222 Fe\n0.498955 0.503525 0.257778 Fe\n0.373124 0.090930 0.677778 Fe\n0.191502 0.886686 0.435939 P\n0.304674 0.140008 0.045537 P\n0.695326 0.859992 0.954463 P\n0.808498 0.113314 0.564061 P\n0.556457 0.131497 0.114378 O\n0.356597 0.778239 0.406786 O\n0.947633 0.887872 0.371321 O\n0.759623 0.195059 0.878617 O\n0.146984 0.264445 0.067637 O\n0.211197 0.666958 0.601110 O\n0.295658 0.334796 0.883808 O\n0.745192 0.788773 0.630146 O\n0.254808 0.211227 0.369854 O\n0.704342 0.665204 0.116192 O\n0.788803 0.333042 0.398890 O\n0.853016 0.735555 0.932363 O\n0.240377 0.804941 0.121383 O\n0.052367 0.112128 0.628679 O\n0.643403 0.221761 0.593214 O\n0.443543 0.868503 0.885622 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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},
{
"id": "mp-861487",
"created_at": "2022-09-04T14:43:17.901700Z",
"structure_string": "Pr2 Hg6\n1.0\n3.438317 -5.955339 0.000000\n3.438317 5.955339 0.000000\n0.000000 0.000000 5.081329\nPr Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.162887 0.325775 0.250000 Hg\n0.674225 0.837113 0.250000 Hg\n0.162887 0.837113 0.250000 Hg\n0.837113 0.674225 0.750000 Hg\n0.325775 0.162887 0.750000 Hg\n0.837113 0.162887 0.750000 Hg\n",
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"formula_full": "Pr2 Hg6",
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}