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{
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"spacegroup": 174
},
{
"id": "mp-1226562",
"created_at": "2022-09-04T14:45:25.110898Z",
"structure_string": "Ce1 Pr3 O8\n1.0\n13.086303 -2.004095 0.000000\n13.086303 2.004095 0.000000\n12.779386 0.000000 3.457599\nCe Pr O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.251978 0.251978 0.251978 Pr\n0.500000 0.500000 0.500000 Pr\n0.748022 0.748022 0.748022 Pr\n0.812039 0.812039 0.812039 O\n0.058393 0.058393 0.058393 O\n0.315803 0.315803 0.315803 O\n0.563366 0.563366 0.563366 O\n0.436634 0.436634 0.436634 O\n0.684197 0.684197 0.684197 O\n0.941607 0.941607 0.941607 O\n0.187961 0.187961 0.187961 O\n",
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"density": 6.3253272534992435,
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"volume": 181.3593271370716,
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"formula_full": "Ce1 Pr3 O8",
"formula_reduced": "CePr3O8",
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},
{
"id": "mp-1113316",
"created_at": "2022-09-04T14:45:25.113496Z",
"structure_string": "Na2 Li1 Lu1 Cl6\n1.0\n0.000000 5.075835 5.075835\n5.075835 0.000000 5.075835\n5.075835 5.075835 0.000000\nNa Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.748043 0.251957 0.251957 Cl\n0.251957 0.251957 0.748043 Cl\n0.251957 0.748043 0.748043 Cl\n0.251957 0.748043 0.251957 Cl\n0.748043 0.251957 0.748043 Cl\n0.748043 0.748043 0.251957 Cl\n",
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},
{
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"created_at": "2022-09-04T14:45:25.115561Z",
"structure_string": "Ca3 Ge4 Au7\n1.0\n4.524448 0.000000 0.000000\n2.262224 -6.671668 4.861463\n2.262224 -6.671668 -4.861463\nCa Ge Au\n3 4 7\ndirect\n0.000000 0.001269 0.998731 Ca\n0.310075 0.691485 0.688366 Ca\n0.689925 0.311634 0.308515 Ca\n0.132028 0.140451 0.595493 Ge\n0.867972 0.404507 0.859549 Ge\n0.321323 0.035372 0.321981 Ge\n0.678677 0.678019 0.964628 Ge\n0.340373 0.277767 0.041488 Au\n0.659627 0.958512 0.722233 Au\n0.500000 0.697453 0.302547 Au\n0.134379 0.606316 0.124927 Au\n0.865621 0.875073 0.393684 Au\n0.500000 0.310236 0.689764 Au\n0.000000 0.500075 0.499925 Au\n",
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"elements": [
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"volume": 293.4925003189583,
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"formula_full": "Ca3 Ge4 Au7",
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"energy": -54.48756641,
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{
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"created_at": "2022-09-04T14:45:25.119736Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n3.827580 -6.629564 0.000000\n3.827580 6.629564 0.000000\n0.000000 0.000000 9.850719\nLi Fe P O\n6 6 6 24\ndirect\n0.046392 0.593256 0.483605 Li\n0.546864 0.953608 0.483605 Li\n0.406744 0.453136 0.483605 Li\n0.453136 0.406744 0.983605 Li\n0.593256 0.046392 0.983605 Li\n0.953608 0.546864 0.983605 Li\n0.228006 0.944656 0.260006 Fe\n0.055344 0.283351 0.260006 Fe\n0.283351 0.055344 0.760006 Fe\n0.716649 0.771994 0.260006 Fe\n0.771994 0.716649 0.760006 Fe\n0.944656 0.228006 0.760006 Fe\n0.333333 0.666667 0.170428 P\n0.000000 0.000000 0.995537 P\n0.000000 0.000000 0.495537 P\n0.333333 0.666667 0.764389 P\n0.666667 0.333333 0.670428 P\n0.666667 0.333333 0.264389 P\n0.087655 0.868204 0.444537 O\n0.187149 0.738457 0.117971 O\n0.384444 0.877346 0.822303 O\n0.122654 0.507098 0.822303 O\n0.261543 0.448691 0.117971 O\n0.333333 0.666667 0.327607 O\n0.000000 0.000000 0.158165 O\n0.000000 0.000000 0.658165 O\n0.333333 0.666667 0.608171 O\n0.131796 0.219451 0.444537 O\n0.551309 0.812851 0.117971 O\n0.219451 0.131796 0.944537 O\n0.492902 0.615556 0.822303 O\n0.780549 0.912345 0.444537 O\n0.448691 0.261543 0.617971 O\n0.507098 0.122654 0.322303 O\n0.615556 0.492902 0.322303 O\n0.812851 0.551309 0.617971 O\n0.666667 0.333333 0.827607 O\n0.666667 0.333333 0.108171 O\n0.912345 0.780549 0.944537 O\n0.738457 0.187149 0.617971 O\n0.877346 0.384444 0.322303 O\n0.868204 0.087655 0.944537 O\n",
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"formula_full": "Li6 Fe6 P6 O24",
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{
"id": "mp-556364",
"created_at": "2022-09-04T14:45:25.120744Z",
"structure_string": "Ca8 Si4 Cl8 O12\n1.0\n-5.398569 5.398569 4.745543\n5.398569 -5.398569 4.745543\n5.398569 5.398569 -4.745543\nCa Si Cl O\n8 4 8 12\ndirect\n0.521046 0.188452 0.171846 Ca\n0.484269 0.816577 0.828235 Ca\n0.988342 0.656034 0.171765 Ca\n0.816577 0.988342 0.332308 Ca\n0.016606 0.349200 0.828154 Ca\n0.656034 0.484269 0.667692 Ca\n0.349200 0.521046 0.332594 Ca\n0.188452 0.016606 0.667406 Ca\n0.106614 0.815161 0.916376 Si\n0.190238 0.106614 0.291453 Si\n0.898785 0.190238 0.083624 Si\n0.815161 0.898785 0.708547 Si\n0.246975 0.746975 0.500000 Cl\n0.746975 0.246975 0.500000 Cl\n0.577390 0.244194 0.817840 Cl\n0.714211 0.714211 0.000000 Cl\n0.290288 0.290288 0.000000 Cl\n0.426354 0.759550 0.182160 Cl\n0.759550 0.577390 0.333196 Cl\n0.244194 0.426354 0.666804 Cl\n0.402266 0.291541 0.387806 O\n0.829167 0.052156 0.876272 O\n0.952895 0.829167 0.777011 O\n0.175884 0.952895 0.123728 O\n0.990255 0.602689 0.888225 O\n0.052156 0.175884 0.222989 O\n0.014460 0.402266 0.110725 O\n0.602689 0.714464 0.612434 O\n0.903735 0.014460 0.612194 O\n0.714464 0.102030 0.111775 O\n0.102030 0.990255 0.387566 O\n0.291541 0.903735 0.889275 O\n",
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{
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{
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"structure_string": "La1 Zn1 Cu1 P2\n1.0\n2.038474 -3.530740 0.000000\n2.038474 3.530740 0.000000\n0.000000 0.000000 6.794574\nLa Zn Cu P\n1 1 1 2\ndirect\n0.333333 0.666667 0.985622 La\n0.000000 0.000000 0.377333 Zn\n0.666667 0.333333 0.636079 Cu\n0.666667 0.333333 0.268021 P\n0.000000 0.000000 0.732945 P\n",
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{
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"structure_string": "La8 Ti4 Ni4 O24\n1.0\n4.551001 -0.000001 -3.230430\n-0.000064 11.283252 -0.000086\n4.572688 -0.000075 6.453394\nLa Ti Ni O\n8 4 4 24\ndirect\n0.007935 0.230348 0.250773 La\n0.007893 0.730158 0.250836 La\n0.991973 0.269833 0.749179 La\n0.992169 0.769558 0.749227 La\n0.492180 0.480400 0.249252 La\n0.491960 0.980214 0.249165 La\n0.507937 0.019726 0.750802 La\n0.507868 0.519758 0.750774 La\n0.999945 0.999924 0.000004 Ti\n0.000035 0.500027 0.999983 Ti\n0.499984 0.250028 0.499995 Ti\n0.500032 0.750027 0.499995 Ti\n0.999995 0.499989 0.500004 Ni\n0.499963 0.750016 0.000023 Ni\n0.000008 0.999978 0.500000 Ni\n0.500013 0.249997 0.999991 Ni\n0.917715 0.010383 0.242527 O\n0.917972 0.510257 0.242533 O\n0.082081 0.489904 0.757456 O\n0.082248 0.989492 0.757481 O\n0.582200 0.260506 0.257461 O\n0.582136 0.760180 0.257465 O\n0.417761 0.239672 0.742535 O\n0.417932 0.739627 0.742542 O\n0.202101 0.358627 0.044550 O\n0.201942 0.858539 0.044764 O\n0.798035 0.141406 0.955248 O\n0.797917 0.641431 0.955474 O\n0.297997 0.108619 0.455259 O\n0.297846 0.608594 0.455420 O\n0.702068 0.391434 0.544712 O\n0.702101 0.891348 0.544650 O\n0.281549 0.101530 0.042494 O\n0.281456 0.601633 0.042468 O\n0.718573 0.398427 0.957441 O\n0.718447 0.898401 0.957559 O\n0.218547 0.351640 0.457629 O\n0.218556 0.851572 0.457475 O\n0.781518 0.148451 0.542493 O\n0.781415 0.648344 0.542362 O\n",
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