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{
"id": "mp-1196309",
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"structure_string": "Cr12 P8 H160 C64 O40\n1.0\n-0.013898 0.000000 -14.919956\n0.000000 -14.949277 0.000000\n-15.202084 0.000000 1.883437\nCr P H C O\n12 8 160 64 40\ndirect\n0.775449 0.386636 0.869059 Cr\n0.724551 0.886636 0.130941 Cr\n0.224551 0.613364 0.130941 Cr\n0.275449 0.113364 0.869059 Cr\n0.657850 0.543970 0.750432 Cr\n0.842150 0.043970 0.249568 Cr\n0.342150 0.456030 0.249568 Cr\n0.157850 0.956030 0.750432 Cr\n0.780763 0.561628 0.586832 Cr\n0.719237 0.061628 0.413168 Cr\n0.219237 0.438372 0.413168 Cr\n0.280763 0.938372 0.586832 Cr\n0.985536 0.255406 0.567993 P\n0.514464 0.755406 0.432007 P\n0.014464 0.744594 0.432007 P\n0.485536 0.244594 0.567993 P\n0.560549 0.247482 0.082416 P\n0.939451 0.747482 0.917584 P\n0.439451 0.752518 0.917584 P\n0.060549 0.252518 0.082416 P\n0.833010 0.229459 0.584148 H\n0.666990 0.729459 0.415852 H\n0.166990 0.770541 0.415852 H\n0.333010 0.270541 0.584148 H\n0.880388 0.313109 0.657988 H\n0.619612 0.813109 0.342012 H\n0.119612 0.686891 0.342012 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H\n0.138929 0.295217 0.586970 H\n0.361071 0.795217 0.413030 H\n0.861071 0.704783 0.413030 H\n0.638929 0.204783 0.586970 H\n0.109805 0.236627 0.680010 H\n0.390195 0.736627 0.319990 H\n0.890195 0.763373 0.319990 H\n0.609805 0.263373 0.680010 H\n0.151440 0.393336 0.717662 H\n0.348560 0.893336 0.282338 H\n0.848560 0.606664 0.282338 H\n0.651440 0.106664 0.717662 H\n0.066208 0.436045 0.637806 H\n0.433792 0.936045 0.362194 H\n0.933792 0.563955 0.362194 H\n0.566208 0.063955 0.637806 H\n0.035710 0.378021 0.731122 H\n0.464290 0.878021 0.268878 H\n0.964290 0.621979 0.268878 H\n0.535710 0.121979 0.731122 H\n0.019787 0.342303 0.447891 H\n0.480213 0.842303 0.552109 H\n0.980213 0.657697 0.552109 H\n0.519787 0.157697 0.447891 H\n0.951619 0.401042 0.516086 H\n0.548381 0.901042 0.483914 H\n0.048381 0.598958 0.483914 H\n0.451619 0.098958 0.516086 H\n0.866836 0.373662 0.368532 H\n0.633164 0.873662 0.631468 H\n0.133164 0.626338 0.631468 H\n0.366836 0.126338 0.368532 H\n0.878920 0.256159 0.380256 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H\n0.296360 0.764176 0.965500 H\n0.203640 0.264176 0.034500 H\n0.694967 0.085886 0.961049 H\n0.805033 0.585886 0.038951 H\n0.305033 0.914114 0.038951 H\n0.194967 0.414114 0.961049 H\n0.584312 0.068364 0.987467 H\n0.915688 0.568364 0.012533 H\n0.415688 0.931636 0.012533 H\n0.084312 0.431636 0.987467 H\n0.605768 0.154690 0.912577 H\n0.894232 0.654690 0.087423 H\n0.394232 0.845310 0.087423 H\n0.105768 0.345310 0.912577 H\n0.603534 0.262425 0.234824 H\n0.896466 0.762425 0.765176 H\n0.396466 0.737575 0.765176 H\n0.103534 0.237575 0.234824 H\n0.536109 0.353068 0.191126 H\n0.963891 0.853068 0.808874 H\n0.463891 0.646932 0.808874 H\n0.036109 0.146932 0.191126 H\n0.689479 0.404158 0.247922 H\n0.810521 0.904158 0.752078 H\n0.310521 0.595842 0.752078 H\n0.189479 0.095842 0.247922 H\n0.740914 0.328874 0.179888 H\n0.759086 0.828874 0.820112 H\n0.259086 0.671126 0.820112 H\n0.240914 0.171126 0.179888 H\n0.675998 0.420053 0.132049 H\n0.824002 0.920053 0.867951 H\n0.324002 0.579947 0.867951 H\n0.175998 0.079947 0.132049 H\n0.508005 0.272718 0.933694 H\n0.991995 0.772718 0.066306 H\n0.491995 0.727282 0.066306 H\n0.008005 0.227282 0.933694 H\n0.578759 0.360217 0.978511 H\n0.921241 0.860217 0.021489 H\n0.421241 0.639783 0.021489 H\n0.078759 0.139783 0.978511 H\n0.420486 0.412402 0.935187 H\n0.079514 0.912402 0.064813 H\n0.579514 0.587598 0.064813 H\n0.920486 0.087598 0.935187 H\n0.377111 0.334239 0.005862 H\n0.122889 0.834239 0.994138 H\n0.622889 0.665761 0.994138 H\n0.877111 0.165761 0.005862 H\n0.446022 0.424199 0.050876 H\n0.053978 0.924199 0.949124 H\n0.553978 0.575801 0.949124 H\n0.946022 0.075801 0.050876 H\n0.891785 0.245862 0.632190 C\n0.608215 0.745862 0.367810 C\n0.108215 0.754138 0.367810 C\n0.391785 0.254138 0.632190 C\n0.902488 0.175937 0.705694 C\n0.597512 0.675937 0.294306 C\n0.097512 0.824063 0.294306 C\n0.402488 0.324063 0.705694 C\n0.004494 0.145793 0.523041 C\n0.495506 0.645793 0.476959 C\n0.995506 0.854207 0.476959 C\n0.504494 0.354207 0.523041 C\n0.074399 0.139751 0.458103 C\n0.425601 0.639751 0.541897 C\n0.925601 0.860249 0.541897 C\n0.574399 0.360249 0.458103 C\n0.088464 0.291113 0.633683 C\n0.411536 0.791113 0.366317 C\n0.911536 0.708887 0.366317 C\n0.588464 0.208887 0.633683 C\n0.084143 0.379935 0.682672 C\n0.415857 0.879935 0.317328 C\n0.915857 0.620065 0.317328 C\n0.584143 0.120065 0.682672 C\n0.958860 0.337204 0.481667 C\n0.541140 0.837204 0.518333 C\n0.041140 0.662796 0.518333 C\n0.458860 0.162796 0.481667 C\n0.874698 0.318948 0.416649 C\n0.625302 0.818948 0.583351 C\n0.125302 0.681052 0.583351 C\n0.374698 0.181052 0.416649 C\n0.469314 0.175445 0.106950 C\n0.030686 0.675445 0.893050 C\n0.530686 0.824555 0.893050 C\n0.969314 0.324555 0.106950 C\n0.493286 0.103533 0.177183 C\n0.006714 0.603533 0.822817 C\n0.506714 0.896467 0.822817 C\n0.993286 0.396467 0.177183 C\n0.655007 0.184651 0.050522 C\n0.844993 0.684651 0.949478 C\n0.344993 0.815349 0.949478 C\n0.155007 0.315349 0.050522 C\n0.632631 0.120080 0.973291 C\n0.867369 0.620080 0.026709 C\n0.367369 0.879920 0.026709 C\n0.132631 0.379920 0.973291 C\n0.595292 0.311878 0.181118 C\n0.904708 0.811878 0.818882 C\n0.404708 0.688122 0.818882 C\n0.095292 0.188122 0.181118 C\n0.680372 0.369446 0.184266 C\n0.819628 0.869446 0.815734 C\n0.319628 0.630554 0.815734 C\n0.180372 0.130554 0.184266 C\n0.520360 0.318639 0.990085 C\n0.979640 0.818639 0.009915 C\n0.479640 0.681361 0.009915 C\n0.020360 0.181361 0.990085 C\n0.436247 0.375359 0.997066 C\n0.063753 0.875359 0.002934 C\n0.563753 0.624641 0.002934 C\n0.936247 0.124641 0.997066 C\n0.882814 0.373302 0.862805 O\n0.617186 0.873302 0.137195 O\n0.117186 0.626698 0.137195 O\n0.382814 0.126698 0.862805 O\n0.756059 0.385627 0.971743 O\n0.743941 0.885627 0.028257 O\n0.243941 0.614373 0.028257 O\n0.256059 0.114373 0.971743 O\n0.716485 0.309791 0.813420 O\n0.783515 0.809791 0.186580 O\n0.283515 0.690209 0.186580 O\n0.216485 0.190209 0.813420 O\n0.743183 0.498220 0.823522 O\n0.756817 0.998220 0.176478 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"nsites": 284,
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"elements": [
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"H",
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],
"chemical_system": "C-Cr-H-O-P",
"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
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"energy_uncorrected": -1572.39874379,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:40:22.790728Z",
"structure_string": "Cr12 P7\n1.0\n4.509087 -7.809967 0.000000\n4.509087 7.809967 0.000000\n0.000000 0.000000 3.215079\nCr P\n12 7\ndirect\n0.375903 0.507885 0.000000 Cr\n0.131982 0.624097 0.000000 Cr\n0.492115 0.868018 0.000000 Cr\n0.015743 0.264460 0.000000 Cr\n0.248717 0.984257 0.000000 Cr\n0.735540 0.751283 0.000000 Cr\n0.509330 0.140265 0.500000 Cr\n0.630935 0.490670 0.500000 Cr\n0.859735 0.369065 0.500000 Cr\n0.793838 0.016581 0.500000 Cr\n0.222743 0.206162 0.500000 Cr\n0.983419 0.777257 0.500000 Cr\n0.000000 0.000000 0.000000 P\n0.448777 0.289016 0.000000 P\n0.840239 0.551223 0.000000 P\n0.710984 0.159761 0.000000 P\n0.169095 0.457497 0.500000 P\n0.288401 0.830905 0.500000 P\n0.542503 0.711599 0.500000 P\n",
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"elements": [
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"formula_full": "Cr12 P7",
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"updated_at": "2021-11-28T01:34:51.970000Z",
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},
{
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"structure_string": "Cr12 P6\n1.0\n-3.166838 3.275649 5.106224\n3.166838 -3.275649 5.106224\n3.166838 3.275649 -5.106224\nCr P\n12 6\ndirect\n0.795091 0.257840 0.052931 Cr\n0.204909 0.257840 0.462749 Cr\n0.833605 0.997552 0.580726 Cr\n0.166395 0.747121 0.163947 Cr\n0.416826 0.997552 0.163947 Cr\n0.583174 0.747121 0.580726 Cr\n0.712094 0.445146 0.733051 Cr\n0.287906 0.020957 0.733051 Cr\n0.214923 0.363991 0.149068 Cr\n0.785077 0.934145 0.149068 Cr\n0.500000 0.548815 0.048815 Cr\n0.000000 0.627034 0.627034 Cr\n0.392577 0.665767 0.728342 P\n0.607423 0.335765 0.273189 P\n0.937425 0.665767 0.273189 P\n0.062575 0.335765 0.728342 P\n0.500000 0.079923 0.579923 P\n0.000000 0.973601 0.973601 P\n",
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},
{
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"structure_string": "Cr12 P4\n1.0\n-4.547384 4.547384 2.248167\n4.547384 -4.547384 2.248167\n4.547384 4.547384 -2.248167\nCr P\n12 4\ndirect\n0.642508 0.030556 0.671216 Cr\n0.969444 0.640660 0.611952 Cr\n0.028707 0.357492 0.388048 Cr\n0.359340 0.971293 0.328784 Cr\n0.065144 0.453882 0.056014 Cr\n0.546118 0.602131 0.611261 Cr\n0.990870 0.934856 0.388739 Cr\n0.397869 0.009130 0.943986 Cr\n0.839990 0.663330 0.974441 Cr\n0.336670 0.311111 0.176660 Cr\n0.134451 0.160010 0.823340 Cr\n0.688889 0.865549 0.025559 Cr\n0.786701 0.451532 0.245352 P\n0.548468 0.793820 0.335169 P\n0.458651 0.213299 0.664831 P\n0.206180 0.541349 0.754648 P\n",
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},
{
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{
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"elements": [
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"density": 4.635031527950918,
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"volume": 349.63872130855646,
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"formula_full": "Cr12 O22",
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"updated_at": "2021-11-28T01:35:54.758000Z",
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{
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"created_at": "2022-09-04T14:39:09.519090Z",
"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
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}