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{
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"structure_string": "Cu8 H52 C8 S8 N4 O44\n1.0\n17.524058 0.000000 0.000000\n0.000000 7.006015 0.000000\n0.000000 6.940112 10.514288\nCu H C S N O\n8 52 8 8 4 44\ndirect\n0.462516 0.001753 0.244973 Cu\n0.037484 0.001753 0.744973 Cu\n0.537484 0.998247 0.755027 Cu\n0.962516 0.998247 0.255027 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.573678 0.867473 0.388562 H\n0.926322 0.867473 0.888562 H\n0.426322 0.132527 0.611438 H\n0.073678 0.132527 0.111438 H\n0.423462 0.222004 0.007467 H\n0.076538 0.222004 0.507467 H\n0.576538 0.777996 0.992533 H\n0.923462 0.777996 0.492533 H\n0.403455 0.953627 0.086417 H\n0.096545 0.953627 0.586417 H\n0.596545 0.046373 0.913583 H\n0.903455 0.046373 0.413583 H\n0.560571 0.305071 0.151236 H\n0.939429 0.305071 0.651236 H\n0.439429 0.694929 0.848764 H\n0.060571 0.694929 0.348764 H\n0.565825 0.202833 0.065155 H\n0.934175 0.202833 0.565155 H\n0.434175 0.797167 0.934845 H\n0.065825 0.797167 0.434845 H\n0.178796 0.266854 0.775404 H\n0.321204 0.266854 0.275404 H\n0.821204 0.733146 0.224596 H\n0.678796 0.733146 0.724596 H\n0.232936 0.489072 0.668931 H\n0.267064 0.489072 0.168931 H\n0.767064 0.510928 0.331069 H\n0.732936 0.510928 0.831069 H\n0.288641 0.137529 0.717576 H\n0.211359 0.137529 0.217576 H\n0.711359 0.862471 0.282424 H\n0.788641 0.862471 0.782424 H\n0.348662 0.289209 0.762720 H\n0.151338 0.289209 0.262720 H\n0.651338 0.710791 0.237280 H\n0.848662 0.710791 0.737280 H\n0.294075 0.044800 0.880546 H\n0.205925 0.044800 0.380546 H\n0.705925 0.955200 0.119454 H\n0.794075 0.955200 0.619454 H\n0.185255 0.544202 0.829200 H\n0.314745 0.544202 0.329200 H\n0.814745 0.455798 0.170800 H\n0.685255 0.455798 0.670800 H\n0.233228 0.285997 0.946863 H\n0.266772 0.285997 0.446863 H\n0.766772 0.714003 0.053137 H\n0.733228 0.714003 0.553137 H\n0.287561 0.528032 0.829448 H\n0.212439 0.528032 0.329448 H\n0.712439 0.471968 0.170552 H\n0.787561 0.471968 0.670552 H\n0.295396 0.193856 0.782594 C\n0.204604 0.193856 0.282594 C\n0.704604 0.806144 0.217406 C\n0.795396 0.806144 0.717406 C\n0.234245 0.433124 0.848070 C\n0.265755 0.433124 0.348070 C\n0.765755 0.566876 0.151930 C\n0.734245 0.566876 0.651930 C\n0.356170 0.761539 0.482912 S\n0.143830 0.761539 0.982912 S\n0.643830 0.238461 0.517088 S\n0.856170 0.238461 0.017088 S\n0.472829 0.557642 0.193558 S\n0.027171 0.557642 0.693558 S\n0.527171 0.442358 0.806442 S\n0.972829 0.442358 0.306442 S\n0.230650 0.348323 0.762721 N\n0.269350 0.348323 0.262721 N\n0.769350 0.651677 0.237279 N\n0.730650 0.651677 0.737279 N\n0.519632 0.844566 0.412738 O\n0.980368 0.844566 0.912738 O\n0.480368 0.155434 0.587262 O\n0.019632 0.155434 0.087262 O\n0.441992 0.320769 0.270334 O\n0.058008 0.320769 0.770334 O\n0.558008 0.679231 0.729666 O\n0.941992 0.679231 0.229666 O\n0.547734 0.555335 0.135522 O\n0.952266 0.555335 0.635522 O\n0.452266 0.444665 0.864478 O\n0.047734 0.444665 0.364478 O\n0.417992 0.712292 0.088120 O\n0.082008 0.712292 0.588120 O\n0.582008 0.287708 0.911880 O\n0.917992 0.287708 0.411880 O\n0.483502 0.647456 0.275195 O\n0.016498 0.647456 0.775195 O\n0.516498 0.352544 0.724805 O\n0.983502 0.352544 0.224805 O\n0.361383 0.912169 0.340566 O\n0.138617 0.912169 0.840566 O\n0.638617 0.087831 0.659434 O\n0.861383 0.087831 0.159434 O\n0.395743 0.875589 0.540680 O\n0.104257 0.875589 0.040680 O\n0.604257 0.124411 0.459320 O\n0.895743 0.124411 0.959320 O\n0.393266 0.535164 0.528077 O\n0.106734 0.535164 0.028077 O\n0.606734 0.464836 0.471923 O\n0.893266 0.464836 0.971923 O\n0.276396 0.722674 0.522868 O\n0.223604 0.722674 0.022868 O\n0.723604 0.277326 0.477132 O\n0.776396 0.277326 0.977132 O\n0.401947 0.093284 0.090391 O\n0.098053 0.093284 0.590391 O\n0.598053 0.906716 0.909609 O\n0.901947 0.906716 0.409609 O\n0.560522 0.156633 0.155840 O\n0.939478 0.156633 0.655840 O\n0.439478 0.843367 0.844160 O\n0.060522 0.843367 0.344160 O\n",
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"elements": [
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],
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"density_atomic": 0.09605855995534446,
"volume": 1290.8792309362634,
"volume_molar": 6.269239058757036,
"formula_full": "Cu8 H52 C8 S8 N4 O44",
"formula_reduced": "Cu2H13C2S2NO11",
"formula_anonymous": "AB2C2D2E11F13",
"energy": -697.53955404,
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"updated_at": "2021-11-28T01:36:36.759000Z",
"spacegroup": 14
},
{
"id": "mp-1101478",
"created_at": "2022-09-04T14:44:22.860113Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.553809 0.000000 0.000000\n0.000000 8.555300 0.000000\n0.000000 0.971876 10.140359\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.253487 0.260188 0.634043 Na\n0.746513 0.260188 0.134043 Na\n0.512808 0.098790 0.885910 Li\n0.487192 0.098790 0.385910 Li\n0.720247 0.284582 0.626737 Li\n0.279753 0.284582 0.126737 Li\n0.779009 0.718277 0.874993 Li\n0.230998 0.725414 0.871164 Li\n0.769002 0.725414 0.371164 Li\n0.220991 0.718277 0.374993 Li\n0.980636 0.906178 0.622117 Li\n0.019364 0.906178 0.122117 Li\n0.005079 0.335303 0.892644 Fe\n0.994921 0.335303 0.392644 Fe\n0.496524 0.669742 0.602671 Fe\n0.503476 0.669742 0.102671 Fe\n0.504338 0.414542 0.857005 P\n0.495662 0.414542 0.357005 P\n0.991140 0.590443 0.634574 P\n0.008860 0.590443 0.134574 P\n0.993832 0.032370 0.853983 C\n0.006168 0.032370 0.353983 C\n0.507026 0.963063 0.654958 C\n0.492974 0.963063 0.154958 C\n0.533282 0.103118 0.689969 O\n0.466718 0.103118 0.189969 O\n0.991783 0.065650 0.975162 O\n0.008217 0.065650 0.475162 O\n0.994657 0.147769 0.760626 O\n0.005343 0.147769 0.260626 O\n0.319721 0.305731 0.903103 O\n0.691950 0.314767 0.909272 O\n0.308050 0.314767 0.409272 O\n0.680279 0.305731 0.403103 O\n0.512875 0.437426 0.703585 O\n0.968438 0.427462 0.583707 O\n0.487125 0.437426 0.203585 O\n0.031562 0.427462 0.083707 O\n0.493532 0.576131 0.911201 O\n0.999961 0.571043 0.788771 O\n0.506468 0.576131 0.411201 O\n0.000039 0.571043 0.288771 O\n0.812235 0.703081 0.586584 O\n0.183609 0.680220 0.577609 O\n0.816391 0.680220 0.077609 O\n0.187765 0.703081 0.086584 O\n0.489841 0.844213 0.745385 O\n0.510159 0.844213 0.245385 O\n0.497793 0.935822 0.532175 O\n0.502207 0.935822 0.032175 O\n0.995340 0.888672 0.822052 O\n0.004660 0.888672 0.322052 O\n",
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"density_atomic": 0.09145785036524806,
"volume": 568.5679227352455,
"volume_molar": 6.584607812177794,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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"energy": -373.75045578,
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"updated_at": "2021-11-28T01:36:25.508000Z",
"spacegroup": 7
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{
"id": "mp-1214122",
"created_at": "2022-09-04T14:44:24.188119Z",
"structure_string": "Ca2 Ce2 Al2 Fe4 Si6 O26\n1.0\n5.857014 0.000000 0.000000\n0.000000 9.013726 0.000000\n0.000000 4.348678 9.251056\nCa Ce Al Fe Si O\n2 2 2 4 6 26\ndirect\n0.250000 0.619947 0.149577 Ca\n0.750000 0.380053 0.850423 Ca\n0.250000 0.193031 0.438331 Ce\n0.750000 0.806969 0.561669 Ce\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.921835 0.773255 Fe\n0.750000 0.078165 0.226745 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.302510 0.045815 Si\n0.750000 0.697490 0.954185 Si\n0.250000 0.862512 0.333434 Si\n0.750000 0.137488 0.666566 Si\n0.250000 0.581880 0.732688 Si\n0.750000 0.418120 0.267312 Si\n0.250000 0.491728 0.912724 O\n0.750000 0.508272 0.087276 O\n0.011619 0.212718 0.033662 O\n0.988381 0.787282 0.966338 O\n0.511619 0.787282 0.966338 O\n0.488381 0.212718 0.033662 O\n0.250000 0.660534 0.417881 O\n0.750000 0.339466 0.582119 O\n0.250000 0.072950 0.865964 O\n0.750000 0.927050 0.134036 O\n0.250000 0.325410 0.196000 O\n0.750000 0.674590 0.804000 O\n0.250000 0.778004 0.673935 O\n0.750000 0.221996 0.326065 O\n0.020888 0.524376 0.674095 O\n0.979112 0.475624 0.325905 O\n0.520888 0.475624 0.325905 O\n0.479112 0.524376 0.674095 O\n0.250000 0.350816 0.545670 O\n0.750000 0.649184 0.454330 O\n0.250000 0.896315 0.160451 O\n0.750000 0.103685 0.839549 O\n0.027683 0.945370 0.377422 O\n0.972317 0.054630 0.622578 O\n0.527683 0.054630 0.622578 O\n0.472317 0.945370 0.377422 O\n",
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"formula_full": "Ca2 Ce2 Al2 Fe4 Si6 O26",
"formula_reduced": "CaCeAlFe2Si3O13",
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},
{
"id": "mp-770772",
"created_at": "2022-09-04T14:44:24.188232Z",
"structure_string": "Na2 Li4 Fe2 P2 C2 O14\n1.0\n0.228709 0.001617 5.100495\n8.594690 0.000816 0.423091\n0.000656 6.617664 0.001829\nNa Li Fe P C O\n2 4 2 2 2 14\ndirect\n0.266327 0.260875 0.007458 Na\n0.734098 0.739240 0.507295 Na\n0.783228 0.103230 0.262318 Li\n0.216645 0.896763 0.762260 Li\n0.267946 0.278483 0.478857 Li\n0.732289 0.721262 0.978081 Li\n0.211335 0.662744 0.241588 Fe\n0.788571 0.337128 0.741524 Fe\n0.725191 0.410377 0.246416 P\n0.274962 0.589701 0.746478 P\n0.688872 0.041284 0.756567 C\n0.310882 0.958708 0.256652 C\n0.388500 0.096751 0.279094 O\n0.611455 0.903200 0.779068 O\n0.935938 0.066225 0.758860 O\n0.063818 0.933930 0.258831 O\n0.514505 0.161228 0.730193 O\n0.484993 0.838660 0.230322 O\n0.792115 0.303236 0.059529 O\n0.208233 0.696814 0.559633 O\n0.846297 0.311255 0.427566 O\n0.153504 0.688755 0.927585 O\n0.420554 0.436640 0.272962 O\n0.579620 0.563431 0.772800 O\n0.161311 0.430552 0.729167 O\n0.838812 0.569530 0.228899 O\n",
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],
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"density": 2.841923521976115,
"density_atomic": 0.08982264508686026,
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"formula_full": "Na2 Li4 Fe2 P2 C2 O14",
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},
{
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{
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{
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}