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{
"id": "mp-1179942",
"created_at": "2022-09-04T14:42:09.130182Z",
"structure_string": "Pt4 N16 Cl20 O4\n1.0\n6.652633 0.000000 0.000000\n0.000000 12.171718 0.000000\n0.000000 4.712927 13.732313\nPt N Cl O\n4 16 20 4\ndirect\n0.727926 0.310740 0.417426 Pt\n0.227926 0.689260 0.082574 Pt\n0.272074 0.689260 0.582574 Pt\n0.772074 0.310740 0.917426 Pt\n0.928915 0.411954 0.439671 N\n0.428915 0.588046 0.060329 N\n0.071085 0.588046 0.560329 N\n0.571085 0.411954 0.939671 N\n0.530143 0.262442 0.519763 N\n0.030143 0.737558 0.980237 N\n0.469857 0.737558 0.480237 N\n0.969857 0.262442 0.019763 N\n0.244054 0.186202 0.368799 N\n0.744054 0.813798 0.131201 N\n0.755946 0.813798 0.631201 N\n0.255946 0.186202 0.868799 N\n0.445078 0.059982 0.191349 N\n0.945078 0.940018 0.308651 N\n0.554922 0.940018 0.808651 N\n0.054922 0.059982 0.691349 N\n0.522967 0.474082 0.352636 Cl\n0.022967 0.525918 0.147364 Cl\n0.477033 0.525918 0.647364 Cl\n0.977033 0.474082 0.852636 Cl\n0.720814 0.277124 0.267755 Cl\n0.220814 0.722876 0.232245 Cl\n0.279186 0.722876 0.732245 Cl\n0.779186 0.277124 0.767755 Cl\n0.932907 0.141513 0.470843 Cl\n0.432907 0.858487 0.029157 Cl\n0.067093 0.858487 0.529157 Cl\n0.567093 0.141513 0.970843 Cl\n0.116239 0.368530 0.515453 Cl\n0.616239 0.631470 0.984547 Cl\n0.883761 0.631470 0.484547 Cl\n0.383761 0.368530 0.015453 Cl\n0.947003 0.137600 0.110803 Cl\n0.447003 0.862400 0.389197 Cl\n0.052997 0.862400 0.889197 Cl\n0.552997 0.137600 0.610803 Cl\n0.215584 0.241158 0.290126 O\n0.715584 0.758842 0.209874 O\n0.784416 0.758842 0.709874 O\n0.284416 0.241158 0.790126 O\n",
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"spacegroup": 14
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{
"id": "mp-1180307",
"created_at": "2022-09-04T14:42:09.145548Z",
"structure_string": "Mo16\n1.0\n9.089799 0.000000 3.671004\n0.000000 3.062986 0.000000\n0.312782 0.000000 9.643231\nMo\n16\ndirect\n0.576317 0.248353 0.053850 Mo\n0.923683 0.248353 0.946150 Mo\n0.423683 0.751647 0.946150 Mo\n0.076317 0.751647 0.053850 Mo\n0.729302 0.743393 0.175080 Mo\n0.770698 0.743393 0.824920 Mo\n0.270698 0.256607 0.824920 Mo\n0.229302 0.256607 0.175080 Mo\n0.907792 0.244365 0.303054 Mo\n0.592208 0.244365 0.696946 Mo\n0.092208 0.755635 0.696946 Mo\n0.407792 0.755635 0.303054 Mo\n0.126177 0.254331 0.456990 Mo\n0.373823 0.254331 0.543010 Mo\n0.873823 0.745670 0.543010 Mo\n0.626177 0.745670 0.456990 Mo\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mo16",
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"energy": -167.14727721,
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"spacegroup": 12
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{
"id": "mp-1101493",
"created_at": "2022-09-04T14:42:09.148639Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n4.293826 7.327248 0.000000\n-4.293826 7.327248 0.000000\n0.000000 4.871225 7.011022\nLi V P O\n2 4 6 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.863270 0.362520 0.852528 V\n0.637480 0.136730 0.647472 V\n0.362520 0.863270 0.352528 V\n0.136730 0.637480 0.147472 V\n0.040468 0.959532 0.750000 P\n0.457473 0.252966 0.035811 P\n0.252966 0.457473 0.535811 P\n0.542527 0.747034 0.964189 P\n0.747034 0.542527 0.464189 P\n0.959532 0.040468 0.250000 P\n0.264580 0.418282 0.054000 O\n0.581718 0.735420 0.446000 O\n0.187271 0.484666 0.382166 O\n0.059558 0.769356 0.918493 O\n0.127845 0.008238 0.298082 O\n0.910617 0.554192 0.269111 O\n0.418282 0.264580 0.554000 O\n0.554192 0.910617 0.769111 O\n0.735420 0.581718 0.946000 O\n0.484666 0.187271 0.882166 O\n0.375795 0.685588 0.016681 O\n0.445808 0.089383 0.230889 O\n0.089383 0.445808 0.730889 O\n0.624205 0.314412 0.983319 O\n0.769356 0.059558 0.418493 O\n0.314412 0.624205 0.483319 O\n0.872155 0.991762 0.701918 O\n0.230644 0.940442 0.581507 O\n0.008238 0.127845 0.798082 O\n0.515334 0.812729 0.117834 O\n0.940442 0.230644 0.081507 O\n0.685588 0.375795 0.516681 O\n0.991762 0.872155 0.201918 O\n0.812729 0.515334 0.617834 O\n",
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"elements": [
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"chemical_system": "Li-O-P-V",
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"formula_full": "Li2 V4 P6 O24",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
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"spacegroup": 15
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{
"id": "mp-30728",
"created_at": "2022-09-04T14:42:09.152459Z",
"structure_string": "Ho1 In1\n1.0\n3.744119 0.000000 0.000000\n0.000000 3.744119 0.000000\n0.000000 0.000000 3.744119\nHo In\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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"density": 8.850496892466294,
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"volume": 52.486659203410035,
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"formula_full": "Ho1 In1",
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"energy": -8.2048193,
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"total_magnetization": 2.49e-05,
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"updated_at": "2021-11-28T01:35:40.417000Z",
"spacegroup": 221
},
{
"id": "mp-1187010",
"created_at": "2022-09-04T14:42:58.550466Z",
"structure_string": "Sm3 Cd1\n1.0\n-2.451362 2.451362 4.988558\n2.451362 -2.451362 4.988558\n2.451362 2.451362 -4.988558\nSm Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"volume": 119.90848514949995,
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"formula_full": "Sm3 Cd1",
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"spacegroup": 139
},
{
"id": "mp-1219957",
"created_at": "2022-09-04T14:42:09.155431Z",
"structure_string": "Pr2 Co16 Cu1\n1.0\n4.715724 -4.220515 0.000000\n4.715724 4.220515 0.000000\n0.938416 0.000000 6.258608\nPr Co Cu\n2 16 1\ndirect\n0.655880 0.655880 0.655880 Pr\n0.344623 0.344623 0.344623 Pr\n0.717153 0.283450 0.999954 Co\n0.999954 0.717153 0.283450 Co\n0.283450 0.999954 0.717153 Co\n0.999954 0.283450 0.717153 Co\n0.717153 0.999954 0.283450 Co\n0.283450 0.717153 0.999954 Co\n0.345129 0.345129 0.847575 Co\n0.847575 0.345129 0.345129 Co\n0.345129 0.847575 0.345129 Co\n0.657575 0.657575 0.150259 Co\n0.150259 0.657575 0.657575 Co\n0.657575 0.150259 0.657575 Co\n0.997515 0.997515 0.504187 Co\n0.504187 0.997515 0.997515 Co\n0.997515 0.504187 0.997515 Co\n0.897004 0.897004 0.897004 Co\n0.098922 0.098922 0.098922 Cu\n",
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"elements": [
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"density": 8.587010131813614,
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"volume": 249.12744480049122,
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"formula_full": "Pr2 Co16 Cu1",
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{
"id": "mp-1179932",
"created_at": "2022-09-04T14:42:09.157055Z",
"structure_string": "Na1 Cr1 Se2\n1.0\n1.868985 -3.237178 0.000000\n1.868985 3.237178 0.000000\n0.000000 0.000000 9.957732\nNa Cr Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.232681 Se\n0.000000 0.000000 0.767319 Se\n",
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"formula_full": "Na1 Cr1 Se2",
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{
"id": "mp-1184425",
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{
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"structure_string": "K4 Sm4 F16\n1.0\n3.721329 0.000000 0.000000\n0.000000 6.234989 0.000000\n0.000000 0.000000 15.729071\nK Sm F\n4 4 16\ndirect\n0.750000 0.722284 0.797906 K\n0.250000 0.277716 0.202094 K\n0.750000 0.222284 0.702094 K\n0.250000 0.777716 0.297906 K\n0.250000 0.748656 0.559855 Sm\n0.750000 0.251344 0.440145 Sm\n0.250000 0.248656 0.940145 Sm\n0.750000 0.751344 0.059855 Sm\n0.250000 0.908099 0.690379 F\n0.750000 0.091901 0.309621 F\n0.250000 0.408099 0.809621 F\n0.750000 0.591901 0.190379 F\n0.750000 0.605745 0.632636 F\n0.250000 0.394255 0.367364 F\n0.750000 0.105745 0.867364 F\n0.250000 0.894255 0.132636 F\n0.750000 0.633721 0.464169 F\n0.250000 0.366279 0.535831 F\n0.750000 0.133721 0.035831 F\n0.250000 0.866279 0.964169 F\n0.250000 0.495152 0.057245 F\n0.750000 0.504848 0.942755 F\n0.250000 0.995152 0.442755 F\n0.750000 0.004848 0.557245 F\n",
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{
"id": "mp-1045744",
"created_at": "2022-09-04T14:42:09.179822Z",
"structure_string": "Mn4 Al1 Cu3 O12\n1.0\n-3.648233 3.648233 3.648233\n3.648233 -3.648233 3.648233\n3.648233 3.648233 -3.648233\nMn Al Cu O\n4 1 3 12\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.293379 0.122335 0.828956 O\n0.706621 0.877665 0.171044 O\n0.706621 0.535577 0.828956 O\n0.464423 0.171044 0.293379 O\n0.171044 0.293379 0.464423 O\n0.828956 0.293379 0.122335 O\n0.877665 0.171044 0.706621 O\n0.828956 0.706621 0.535577 O\n0.293379 0.464423 0.171044 O\n0.535577 0.828956 0.706621 O\n0.171044 0.706621 0.877665 O\n0.122335 0.828956 0.293379 O\n",
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{
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],
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"updated_at": "2021-11-28T01:35:39.666000Z",
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},
{
"id": "mp-695616",
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"structure_string": "Ca12 Ti2 Al10 Si12 O50 F10\n1.0\n5.404927 0.000000 0.000000\n-1.464659 5.205114 0.000000\n-1.123302 -1.473247 38.462201\nCa Ti Al Si O F\n12 2 10 12 50 10\ndirect\n0.955558 0.284602 0.043462 Ca\n0.464063 0.790335 0.209169 Ca\n0.962700 0.289434 0.375436 Ca\n0.462594 0.789348 0.542052 Ca\n0.540784 0.214142 0.126621 Ca\n0.961596 0.288377 0.708238 Ca\n0.039513 0.712921 0.292181 Ca\n0.460096 0.792168 0.871881 Ca\n0.539351 0.212620 0.458732 Ca\n0.039219 0.712605 0.625318 Ca\n0.538856 0.211905 0.790809 Ca\n0.030657 0.702357 0.955883 Ca\n0.249602 0.240848 0.912768 Ti\n0.478874 0.495630 0.997479 Ti\n0.751364 0.747953 0.084972 Al\n0.001563 0.000821 0.167406 Al\n0.250317 0.250606 0.250339 Al\n0.500163 0.499880 0.333475 Al\n0.749713 0.749985 0.416722 Al\n0.999884 0.999659 0.500022 Al\n0.249560 0.249800 0.583296 Al\n0.499655 0.499605 0.666486 Al\n0.749596 0.749906 0.749452 Al\n0.006567 0.001029 0.832591 Al\n0.190636 0.562394 0.126255 Si\n0.688893 0.061832 0.291834 Si\n0.188599 0.561547 0.458343 Si\n0.309604 0.936588 0.044890 Si\n0.688469 0.061484 0.624870 Si\n0.812623 0.439573 0.208745 Si\n0.187904 0.560349 0.790114 Si\n0.311582 0.938661 0.375008 Si\n0.689266 0.060198 0.959034 Si\n0.811501 0.438571 0.541615 Si\n0.311057 0.938203 0.707980 Si\n0.813002 0.441916 0.872006 Si\n0.305981 0.165253 0.017468 O\n0.913245 0.503878 0.103614 O\n0.809377 0.677172 0.182874 O\n0.426611 0.559085 0.100063 O\n0.248553 0.839485 0.148737 O\n0.412394 0.004311 0.268930 O\n0.244289 0.661498 0.022078 O\n0.308285 0.176517 0.349145 O\n0.076846 0.949412 0.070552 O\n0.926517 0.058562 0.265902 O\n0.746354 0.338319 0.314610 O\n0.912142 0.503985 0.435381 O\n0.590238 0.996304 0.066111 O\n0.755066 0.163290 0.185877 O\n0.808202 0.676507 0.515765 O\n0.573699 0.441729 0.234435 O\n0.426516 0.558252 0.432441 O\n0.194168 0.324437 0.151844 O\n0.245969 0.837992 0.481136 O\n0.411938 0.003794 0.601948 O\n0.089188 0.497071 0.231517 O\n0.253990 0.662312 0.352089 O\n0.308163 0.176360 0.682176 O\n0.072920 0.941023 0.400760 O\n0.926462 0.058075 0.599009 O\n0.691263 0.823121 0.317523 O\n0.745913 0.337955 0.647626 O\n0.910882 0.501757 0.767548 O\n0.588138 0.996009 0.397829 O\n0.753882 0.162224 0.518687 O\n0.798378 0.671512 0.845981 O\n0.572895 0.440940 0.567379 O\n0.425425 0.555046 0.764461 O\n0.190971 0.322928 0.484058 O\n0.246620 0.837241 0.812654 O\n0.410927 0.994146 0.937480 O\n0.088047 0.495917 0.564436 O\n0.253323 0.661826 0.685094 O\n0.192836 0.053235 0.873631 O\n0.072969 0.941082 0.733752 O\n0.910802 0.048618 0.931494 O\n0.690855 0.823191 0.650623 O\n0.755245 0.337883 0.981377 O\n0.587504 0.995692 0.730791 O\n0.750389 0.161618 0.850740 O\n0.593211 0.452042 0.900920 O\n0.301468 0.449322 0.958432 O\n0.190274 0.325934 0.816424 O\n0.088094 0.506478 0.895180 O\n0.706393 0.838058 0.986818 O\n0.703432 0.559332 0.044193 F\n0.193925 0.056855 0.208819 F\n0.806532 0.943768 0.126080 F\n0.693104 0.556628 0.374991 F\n0.306862 0.443406 0.291798 F\n0.193062 0.056619 0.541559 F\n0.806630 0.943115 0.458270 F\n0.694029 0.557411 0.707692 F\n0.306458 0.443032 0.624808 F\n0.807169 0.943588 0.790906 F\n",
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"elements": [
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"formula_full": "Ca12 Ti2 Al10 Si12 O50 F10",
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}
]
}