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{
"id": "mp-1519752",
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"structure_string": "Ba4 Dy4 Sn4 Sb4 O24\n1.0\n8.456494 0.000000 0.000000\n0.000000 8.460036 0.000000\n0.000000 0.000000 8.400805\nBa Dy Sn Sb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.750000 0.250000 Dy\n0.750000 0.250000 0.250000 Dy\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.014438 0.209722 0.275589 O\n0.985562 0.790278 0.275589 O\n0.985562 0.209722 0.724411 O\n0.014438 0.790278 0.724411 O\n0.288461 0.014357 0.223316 O\n0.288461 0.985643 0.776684 O\n0.711539 0.985643 0.223316 O\n0.711539 0.014357 0.776684 O\n0.222280 0.268287 0.013634 O\n0.777720 0.268287 0.986366 O\n0.222280 0.731713 0.986366 O\n0.777720 0.731713 0.013634 O\n0.485562 0.290278 0.224412 O\n0.514438 0.709722 0.224412 O\n0.514438 0.290278 0.775589 O\n0.485562 0.709722 0.775589 O\n0.211539 0.485643 0.276684 O\n0.211539 0.514357 0.723316 O\n0.788461 0.514357 0.276684 O\n0.788461 0.485643 0.723316 O\n0.277720 0.231713 0.486366 O\n0.722280 0.231713 0.513634 O\n0.277720 0.768287 0.513634 O\n0.722280 0.768287 0.486366 O\n",
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{
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"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.245852 0.000000 0.000000\n0.000000 7.039463 0.000000\n0.000000 3.165750 9.234636\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.863641 0.677061 0.912158 Li\n0.363458 0.322477 0.587701 Li\n0.863458 0.677523 0.412299 Li\n0.363641 0.322939 0.087842 Li\n0.999177 0.271490 0.607782 V\n0.499177 0.728510 0.392218 V\n0.499108 0.731497 0.891498 Fe\n0.999108 0.268503 0.108502 Fe\n0.180267 0.522243 0.800178 P\n0.783414 0.085542 0.894318 P\n0.283863 0.914733 0.605767 P\n0.680312 0.478589 0.700422 P\n0.180312 0.521411 0.299578 P\n0.783863 0.085267 0.394233 P\n0.283414 0.914458 0.105682 P\n0.680267 0.477757 0.199822 P\n0.323919 0.852908 0.973889 O\n0.694055 0.883443 0.934954 O\n0.037372 0.482453 0.906100 O\n0.345320 0.506956 0.876565 O\n0.678480 0.605799 0.801518 O\n0.433822 0.916731 0.699007 O\n0.153288 0.753641 0.702532 O\n0.652961 0.246122 0.797320 O\n0.933635 0.081104 0.802363 O\n0.179114 0.394705 0.698826 O\n0.843964 0.494663 0.623275 O\n0.537370 0.517421 0.593967 O\n0.323063 0.851795 0.474141 O\n0.695977 0.884322 0.435599 O\n0.195977 0.115678 0.564401 O\n0.823063 0.148205 0.525859 O\n0.037370 0.482579 0.406033 O\n0.343964 0.505337 0.376725 O\n0.679114 0.605295 0.301174 O\n0.433635 0.918896 0.197637 O\n0.152961 0.753878 0.202680 O\n0.653288 0.246359 0.297468 O\n0.933822 0.083269 0.300993 O\n0.178480 0.394201 0.198482 O\n0.845320 0.493044 0.123435 O\n0.537372 0.517547 0.093900 O\n0.194055 0.116557 0.065046 O\n0.823919 0.147092 0.026111 O\n",
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"density_atomic": 0.08208387090137209,
"volume": 536.0370986020898,
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"formula_full": "Li4 V2 Fe2 P8 O28",
"formula_reduced": "Li2VFe(P2O7)2",
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},
{
"id": "mp-1214167",
"created_at": "2022-09-04T14:44:11.967828Z",
"structure_string": "Ca4 Pr2 Ga2 Cu4 O14\n1.0\n-2.720429 2.805545 11.096882\n2.720429 -2.805545 11.096882\n2.720429 2.805545 -11.096882\nCa Pr Ga Cu O\n4 2 2 4 14\ndirect\n0.697204 0.620931 0.009194 Ca\n0.302796 0.311991 0.923728 Ca\n0.111737 0.120931 0.923728 Ca\n0.888263 0.811991 0.009194 Ca\n0.000000 0.994387 0.994387 Pr\n0.500000 0.494387 0.994387 Pr\n0.322866 0.695333 0.518200 Ga\n0.677134 0.195333 0.372467 Ga\n0.576121 0.072296 0.488094 Cu\n0.423879 0.911973 0.496176 Cu\n0.084202 0.572296 0.496176 Cu\n0.915798 0.411973 0.488094 Cu\n0.364500 0.342157 0.206657 O\n0.635500 0.842157 0.977657 O\n0.747750 0.219680 0.608642 O\n0.252250 0.860892 0.471930 O\n0.111038 0.719680 0.471930 O\n0.888962 0.360892 0.608642 O\n0.817058 0.812108 0.490162 O\n0.182942 0.673104 0.995050 O\n0.821946 0.312108 0.995050 O\n0.178054 0.173104 0.490162 O\n0.324847 0.317804 0.496189 O\n0.675153 0.171342 0.992957 O\n0.321615 0.817804 0.992957 O\n0.678385 0.671342 0.496189 O\n",
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],
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"density": 5.194413012344819,
"density_atomic": 0.07674635423116596,
"volume": 338.7783075882144,
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"formula_full": "Ca4 Pr2 Ga2 Cu4 O14",
"formula_reduced": "Ca2PrGaCu2O7",
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"spacegroup": 46
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{
"id": "mp-770638",
"created_at": "2022-09-04T14:44:04.304579Z",
"structure_string": "Li4 Co2 H24 S4 O28\n1.0\n12.126374 0.000000 0.000000\n0.000000 5.732535 0.000000\n0.000000 1.518368 8.478159\nLi Co H S O\n4 2 24 4 28\ndirect\n0.382256 0.649982 0.171552 Li\n0.882256 0.350018 0.328448 Li\n0.117744 0.649982 0.671552 Li\n0.617744 0.350018 0.828448 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.068208 0.348718 0.112401 H\n0.805213 0.042159 0.144449 H\n0.848999 0.650271 0.036875 H\n0.387669 0.075647 0.223582 H\n0.628461 0.088527 0.241094 H\n0.087156 0.669471 0.218133 H\n0.587156 0.330529 0.281867 H\n0.128461 0.911473 0.258906 H\n0.887669 0.924353 0.276418 H\n0.348999 0.349729 0.463125 H\n0.305213 0.957841 0.355551 H\n0.568208 0.651282 0.387599 H\n0.431792 0.348718 0.612401 H\n0.694787 0.042159 0.644449 H\n0.651001 0.650271 0.536875 H\n0.112331 0.075647 0.723582 H\n0.871539 0.088527 0.741094 H\n0.412844 0.669471 0.718133 H\n0.912844 0.330529 0.781867 H\n0.371539 0.911473 0.758906 H\n0.612331 0.924353 0.776418 H\n0.151001 0.349729 0.963125 H\n0.194787 0.957841 0.855551 H\n0.931792 0.651282 0.887599 H\n0.639477 0.714966 0.077351 S\n0.139477 0.285034 0.422649 S\n0.860523 0.714966 0.577351 S\n0.360523 0.285034 0.922649 S\n0.074913 0.308445 0.005399 O\n0.395349 0.321770 0.082538 O\n0.877753 0.067585 0.192126 O\n0.738184 0.566689 0.129442 O\n0.663397 0.971538 0.074518 O\n0.111695 0.830076 0.168802 O\n0.548164 0.636129 0.193235 O\n0.048164 0.363871 0.306765 O\n0.611695 0.169924 0.331198 O\n0.163397 0.028462 0.425482 O\n0.238184 0.433311 0.370558 O\n0.377753 0.932415 0.307874 O\n0.425087 0.308445 0.505399 O\n0.895349 0.678230 0.417462 O\n0.104651 0.321770 0.582538 O\n0.574913 0.691555 0.494601 O\n0.622247 0.067585 0.692126 O\n0.761816 0.566689 0.629442 O\n0.836603 0.971538 0.574518 O\n0.388305 0.830076 0.668802 O\n0.951836 0.636129 0.693235 O\n0.451836 0.363871 0.806765 O\n0.888305 0.169924 0.831198 O\n0.336603 0.028462 0.925482 O\n0.261816 0.433311 0.870558 O\n0.122247 0.932415 0.807874 O\n0.604651 0.678230 0.917462 O\n0.925087 0.691555 0.994601 O\n",
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"formula_full": "Li4 Co2 H24 S4 O28",
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"spacegroup": 14
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{
"id": "mp-1523336",
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"structure_string": "Ba1 Eu1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.250088 -4.250088\n4.250088 -0.000000 -4.250088\n4.250088 -4.250088 0.000000\nBa Eu Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735487 0.264513 0.264513 O\n0.264513 0.735487 0.735487 O\n0.735487 0.264513 0.735487 O\n0.264513 0.735487 0.264513 O\n0.735487 0.735487 0.264513 O\n0.264513 0.264513 0.735487 O\n",
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"formula_full": "Ba1 Eu1 Gd1 Sb1 O6",
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{
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"structure_string": "Mn4 H16 S4 N8 O16\n1.0\n6.698796 0.000000 0.000000\n0.000000 7.997792 0.000000\n0.000000 0.000000 9.189764\nMn H S N O\n4 16 4 8 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.303767 0.376059 0.676457 H\n0.196233 0.123941 0.676457 H\n0.803767 0.623941 0.823543 H\n0.696233 0.876059 0.823543 H\n0.696233 0.623941 0.323543 H\n0.803767 0.876059 0.323543 H\n0.196233 0.376059 0.176457 H\n0.303767 0.123941 0.176457 H\n0.380876 0.366114 0.506916 H\n0.119124 0.133886 0.506916 H\n0.880876 0.633886 0.993084 H\n0.619124 0.866114 0.993084 H\n0.619124 0.633886 0.493084 H\n0.880876 0.866114 0.493084 H\n0.119124 0.366114 0.006916 H\n0.380876 0.133886 0.006916 H\n0.750000 0.250000 0.759672 S\n0.250000 0.750000 0.740328 S\n0.250000 0.750000 0.240328 S\n0.750000 0.250000 0.259672 S\n0.261418 0.341021 0.573237 N\n0.238582 0.158979 0.573237 N\n0.761418 0.658979 0.926763 N\n0.738582 0.841021 0.926763 N\n0.738582 0.658979 0.426763 N\n0.761418 0.841021 0.426763 N\n0.238582 0.341021 0.073237 N\n0.261418 0.158979 0.073237 N\n0.926700 0.208308 0.852018 O\n0.573300 0.291692 0.852018 O\n0.426700 0.791692 0.647982 O\n0.073300 0.708308 0.647982 O\n0.073300 0.791692 0.147982 O\n0.426700 0.708308 0.147982 O\n0.573300 0.208308 0.352018 O\n0.926700 0.291692 0.352018 O\n0.799593 0.398267 0.668351 O\n0.700407 0.101733 0.668351 O\n0.299594 0.601733 0.831649 O\n0.200406 0.898267 0.831649 O\n0.200406 0.601733 0.331649 O\n0.299594 0.898267 0.331649 O\n0.700407 0.398267 0.168351 O\n0.799593 0.101733 0.168351 O\n",
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"formula_full": "Mn4 H16 S4 N8 O16",
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{
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"structure_string": "Sr1 Ca1 Tb1 Ge1 O6\n1.0\n-0.000000 -4.099670 -4.099670\n4.099670 0.000000 -4.099670\n4.099670 -4.099670 -0.000000\nSr Ca Tb Ge O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Ge\n0.769057 0.230943 0.230943 O\n0.230943 0.769057 0.769057 O\n0.769057 0.230943 0.769057 O\n0.230943 0.769057 0.230943 O\n0.769057 0.769057 0.230943 O\n0.230943 0.230943 0.769057 O\n",
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"formula_full": "Sr1 Ca1 Tb1 Ge1 O6",
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{
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}
]
}