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{
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{
"id": "mp-1197191",
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"structure_string": "Mn4 P4 H16 N4 O12 F12\n1.0\n-5.219807 0.000000 1.683606\n0.029052 0.000000 -7.580750\n0.000000 -13.818384 0.000000\nMn P H N O F\n4 4 16 4 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.056539 0.184014 0.898230 P\n0.556539 0.684014 0.601770 P\n0.943461 0.815986 0.101770 P\n0.443461 0.315986 0.398230 P\n0.937562 0.326618 0.272148 H\n0.437563 0.826618 0.227852 H\n0.062437 0.673382 0.727852 H\n0.562438 0.173382 0.772148 H\n0.125332 0.394833 0.171383 H\n0.625332 0.894833 0.328617 H\n0.874668 0.605167 0.828617 H\n0.374668 0.105167 0.671383 H\n0.934513 0.171039 0.182919 H\n0.434513 0.671039 0.317081 H\n0.065487 0.828961 0.817081 H\n0.565487 0.328961 0.682919 H\n0.801329 0.333969 0.162724 H\n0.301329 0.833969 0.337276 H\n0.198671 0.666031 0.837276 H\n0.698671 0.166031 0.662724 H\n0.950911 0.307975 0.198773 N\n0.450911 0.807975 0.301227 N\n0.049089 0.692025 0.801227 N\n0.549089 0.192025 0.698773 N\n0.788492 0.950625 0.104615 O\n0.288492 0.450625 0.395385 O\n0.211508 0.049375 0.895385 O\n0.711508 0.549375 0.604615 O\n0.149141 0.345698 0.969528 O\n0.649141 0.845698 0.530472 O\n0.850859 0.654302 0.030472 O\n0.350859 0.154302 0.469528 O\n0.765011 0.091428 0.901943 O\n0.265011 0.591429 0.598057 O\n0.234989 0.908571 0.098057 O\n0.734989 0.408571 0.401943 O\n0.606283 0.468474 0.873852 F\n0.106283 0.968474 0.626148 F\n0.393717 0.531526 0.126148 F\n0.893717 0.031526 0.373852 F\n0.087188 0.277144 0.793119 F\n0.587188 0.777144 0.706881 F\n0.912812 0.722856 0.206881 F\n0.412812 0.222856 0.293119 F\n0.571320 0.244510 0.051641 F\n0.071320 0.744510 0.448359 F\n0.428680 0.755490 0.948359 F\n0.928680 0.255490 0.551641 F\n",
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"elements": [
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"volume_molar": 6.32461767042798,
"formula_full": "Mn4 P4 H16 N4 O12 F12",
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"energy": -328.86433314,
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"updated_at": "2021-11-28T01:34:48.879000Z",
"spacegroup": 14
},
{
"id": "mp-729136",
"created_at": "2022-09-04T14:44:22.003800Z",
"structure_string": "Mn4 P12 H40 C12 N4 O36\n1.0\n8.525152 0.000000 0.000000\n0.000000 9.248456 0.000000\n0.000000 7.355867 13.465031\nMn P H C N O\n4 12 40 12 4 36\ndirect\n0.534823 0.536815 0.745602 Mn\n0.965177 0.536815 0.245602 Mn\n0.465177 0.463185 0.254398 Mn\n0.034823 0.463185 0.754398 Mn\n0.299697 0.429625 0.941998 P\n0.200303 0.429625 0.441998 P\n0.700303 0.570375 0.058002 P\n0.799697 0.570375 0.558002 P\n0.174339 0.203941 0.255297 P\n0.325661 0.203941 0.755297 P\n0.825661 0.796059 0.744703 P\n0.674339 0.796059 0.244703 P\n0.203687 0.832171 0.083358 P\n0.296313 0.832171 0.583358 P\n0.796313 0.167829 0.916642 P\n0.703687 0.167829 0.416642 P\n0.355706 0.547407 0.032055 H\n0.144294 0.547407 0.532055 H\n0.644294 0.452593 0.967945 H\n0.855706 0.452593 0.467945 H\n0.391307 0.209759 0.101215 H\n0.108693 0.209759 0.601215 H\n0.608693 0.790241 0.898785 H\n0.891307 0.790241 0.398785 H\n0.251555 0.972097 0.388302 H\n0.248445 0.972097 0.888302 H\n0.748445 0.027903 0.611698 H\n0.751555 0.027903 0.111698 H\n0.456537 0.811640 0.113703 H\n0.043463 0.811640 0.613703 H\n0.543463 0.188360 0.886297 H\n0.956537 0.188360 0.386297 H\n0.366982 0.141553 0.011754 H\n0.133018 0.141553 0.511754 H\n0.633018 0.858447 0.988246 H\n0.866982 0.858447 0.488246 H\n0.074692 0.156321 0.032574 H\n0.425308 0.156321 0.532574 H\n0.925308 0.843679 0.967426 H\n0.574692 0.843679 0.467426 H\n0.064476 0.346624 0.091615 H\n0.435524 0.346624 0.591615 H\n0.935524 0.653376 0.908385 H\n0.564476 0.653376 0.408385 H\n0.966519 0.157407 0.166320 H\n0.533481 0.157407 0.666320 H\n0.033481 0.842593 0.833680 H\n0.466519 0.842593 0.333680 H\n0.258012 0.918561 0.205715 H\n0.241988 0.918561 0.705715 H\n0.741988 0.081439 0.794285 H\n0.758012 0.081439 0.294285 H\n0.053557 0.909992 0.186912 H\n0.446443 0.909992 0.686912 H\n0.946443 0.090008 0.813088 H\n0.553557 0.090008 0.313088 H\n0.313654 0.215263 0.042439 C\n0.186346 0.215263 0.542439 C\n0.686346 0.784737 0.957561 C\n0.813654 0.784737 0.457561 C\n0.082450 0.215205 0.143915 C\n0.417550 0.215205 0.643915 C\n0.917550 0.784795 0.856085 C\n0.582450 0.784795 0.356085 C\n0.166713 0.952139 0.148870 C\n0.333287 0.952139 0.648870 C\n0.833287 0.047861 0.851130 C\n0.666713 0.047861 0.351130 C\n0.158939 0.137448 0.087809 N\n0.341061 0.137448 0.587809 N\n0.841061 0.862552 0.912191 N\n0.658939 0.862552 0.412191 N\n0.462496 0.471863 0.895163 O\n0.037504 0.471863 0.395163 O\n0.537504 0.528137 0.104837 O\n0.962496 0.528137 0.604837 O\n0.264229 0.540548 0.993709 O\n0.235771 0.540548 0.493709 O\n0.735771 0.459452 0.006291 O\n0.764229 0.459452 0.506291 O\n0.159512 0.441645 0.879209 O\n0.340488 0.441645 0.379209 O\n0.840488 0.558355 0.120791 O\n0.659512 0.558355 0.620791 O\n0.049934 0.287787 0.287569 O\n0.450066 0.287787 0.787569 O\n0.950066 0.712213 0.712431 O\n0.549934 0.712213 0.212431 O\n0.178262 0.011278 0.329275 O\n0.321738 0.011278 0.829275 O\n0.821738 0.988722 0.670725 O\n0.678262 0.988722 0.170725 O\n0.337873 0.276068 0.238991 O\n0.162127 0.276068 0.738991 O\n0.662127 0.723932 0.761009 O\n0.837873 0.723932 0.261009 O\n0.383394 0.860687 0.054100 O\n0.116606 0.860687 0.554100 O\n0.616606 0.139313 0.945900 O\n0.883394 0.139313 0.445900 O\n0.172041 0.656359 0.164711 O\n0.327959 0.656359 0.664711 O\n0.827959 0.343641 0.835289 O\n0.672041 0.343641 0.335289 O\n0.117506 0.897223 0.985454 O\n0.382494 0.897223 0.485454 O\n0.882494 0.102777 0.014546 O\n0.617506 0.102777 0.514546 O\n",
"nsites": 108,
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"elements": [
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"chemical_system": "C-H-Mn-N-O-P",
"density": 2.202108143830967,
"density_atomic": 0.10172906013909158,
"volume": 1061.6435446502142,
"volume_molar": 5.919784132249013,
"formula_full": "Mn4 P12 H40 C12 N4 O36",
"formula_reduced": "MnP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -702.95393643,
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"updated_at": "2021-11-28T01:36:37.868000Z",
"spacegroup": 14
},
{
"id": "mp-1204234",
"created_at": "2022-09-04T14:39:28.122930Z",
"structure_string": "Mn2 P4 H18 C4 N2 O14\n1.0\n-3.394451 -4.512079 0.311223\n-3.394451 4.512079 0.311223\n-0.074387 0.000000 -13.114556\nMn P H C N O\n2 4 18 4 2 14\ndirect\n0.730559 0.657743 0.242893 Mn\n0.657743 0.730559 0.742893 Mn\n0.333340 0.049467 0.279014 P\n0.049467 0.333340 0.779014 P\n0.832376 0.557857 0.506354 P\n0.557857 0.832376 0.006354 P\n0.525328 0.885195 0.461673 H\n0.885195 0.525328 0.961673 H\n0.476980 0.055890 0.561076 H\n0.055890 0.476980 0.061076 H\n0.186028 0.593616 0.227495 H\n0.593616 0.186028 0.727495 H\n0.021438 0.307866 0.213790 H\n0.307866 0.021438 0.713790 H\n0.165761 0.590223 0.612537 H\n0.590223 0.165761 0.112537 H\n0.156468 0.025097 0.439351 H\n0.025097 0.156468 0.939351 H\n0.352976 0.329797 0.432407 H\n0.329797 0.352976 0.932407 H\n0.893044 0.159693 0.540404 H\n0.159693 0.893044 0.040404 H\n0.849624 0.191155 0.407279 H\n0.191155 0.849624 0.907279 H\n0.335869 0.133259 0.417055 C\n0.133259 0.335869 0.917055 C\n0.782334 0.223144 0.482169 C\n0.223144 0.782334 0.982169 C\n0.524730 0.063918 0.483964 N\n0.063918 0.524730 0.983964 N\n0.026974 0.477729 0.194711 O\n0.477729 0.026974 0.694711 O\n0.061798 0.008736 0.240228 O\n0.008736 0.061798 0.740228 O\n0.414289 0.809913 0.274751 O\n0.809913 0.414289 0.774751 O\n0.510752 0.256966 0.226149 O\n0.256966 0.510752 0.726149 O\n0.117933 0.643024 0.543177 O\n0.643024 0.117933 0.043177 O\n0.804089 0.672527 0.406388 O\n0.672527 0.804089 0.906388 O\n0.667623 0.609073 0.586992 O\n0.609073 0.667623 0.086992 O\n",
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"formula_full": "Mn2 P4 H18 C4 N2 O14",
"formula_reduced": "MnP2H9C2NO7",
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"updated_at": "2021-11-28T01:34:29.233000Z",
"spacegroup": 9
},
{
"id": "mp-699914",
"created_at": "2022-09-04T14:44:58.770315Z",
"structure_string": "Mn8 P4 C44 S4 O32 F36\n1.0\n9.239148 0.000000 0.000000\n0.000000 14.702191 0.000000\n0.000000 4.541564 14.686558\nMn P C S O F\n8 4 44 4 32 36\ndirect\n0.737901 0.262189 0.671603 Mn\n0.990572 0.786730 0.141241 Mn\n0.509428 0.286730 0.141241 Mn\n0.490572 0.713270 0.858759 Mn\n0.762099 0.762189 0.671603 Mn\n0.237901 0.237811 0.328397 Mn\n0.009428 0.213270 0.858759 Mn\n0.262099 0.737811 0.328397 Mn\n0.964794 0.308720 0.710101 P\n0.035206 0.691280 0.289899 P\n0.535206 0.808720 0.710101 P\n0.464794 0.191280 0.289899 P\n0.145225 0.154767 0.274571 C\n0.017092 0.131657 0.975293 C\n0.982908 0.868343 0.024707 C\n0.820624 0.177874 0.615729 C\n0.560686 0.211802 0.657607 C\n0.886936 0.695965 0.374443 C\n0.516119 0.941678 0.693839 C\n0.983881 0.441678 0.693839 C\n0.113064 0.304035 0.625557 C\n0.349290 0.865108 0.102299 C\n0.679376 0.677874 0.615729 C\n0.354775 0.654767 0.274571 C\n0.226729 0.145241 0.437961 C\n0.588922 0.800484 0.903576 C\n0.911078 0.300484 0.903576 C\n0.411078 0.199516 0.096424 C\n0.482908 0.631657 0.975293 C\n0.180125 0.270862 0.869672 C\n0.060686 0.288198 0.342393 C\n0.726729 0.354759 0.562039 C\n0.517092 0.368343 0.024707 C\n0.854775 0.845233 0.725429 C\n0.273271 0.645241 0.437961 C\n0.849290 0.634892 0.897701 C\n0.386936 0.804035 0.625557 C\n0.150710 0.365108 0.102299 C\n0.016119 0.558322 0.306161 C\n0.320624 0.322126 0.384271 C\n0.319875 0.770862 0.869672 C\n0.439314 0.788198 0.342393 C\n0.483881 0.058322 0.306161 C\n0.888834 0.878163 0.179304 C\n0.611166 0.378163 0.179304 C\n0.111166 0.121837 0.820696 C\n0.088922 0.699516 0.096424 C\n0.819875 0.729138 0.130328 C\n0.645225 0.345233 0.725429 C\n0.680125 0.229138 0.130328 C\n0.179376 0.822126 0.384271 C\n0.939314 0.711802 0.657607 C\n0.613064 0.195965 0.374443 C\n0.388834 0.621837 0.820696 C\n0.773271 0.854759 0.562039 C\n0.650710 0.134892 0.897701 C\n0.794224 0.142825 0.814878 S\n0.205776 0.857175 0.185122 S\n0.294224 0.357175 0.185122 S\n0.705776 0.642825 0.814878 S\n0.710354 0.692967 0.123940 O\n0.635042 0.625043 0.579291 O\n0.282556 0.585666 0.506700 O\n0.324010 0.562615 0.802697 O\n0.550626 0.819391 0.353500 O\n0.856940 0.353873 0.935794 O\n0.789646 0.192967 0.123940 O\n0.580853 0.397780 0.753746 O\n0.824010 0.937385 0.197303 O\n0.474627 0.580766 0.048783 O\n0.949374 0.319391 0.353500 O\n0.717444 0.414334 0.493300 O\n0.643060 0.853873 0.935794 O\n0.143060 0.646127 0.064206 O\n0.449374 0.180609 0.646500 O\n0.525373 0.419234 0.951217 O\n0.025373 0.080766 0.048783 O\n0.419147 0.602220 0.246254 O\n0.919147 0.897780 0.753746 O\n0.356940 0.146127 0.064206 O\n0.210354 0.807033 0.876060 O\n0.675990 0.437385 0.197303 O\n0.135042 0.874957 0.420709 O\n0.782556 0.914334 0.493300 O\n0.050626 0.680609 0.646500 O\n0.080853 0.102220 0.246254 O\n0.217444 0.085666 0.506700 O\n0.364958 0.374957 0.420709 O\n0.175990 0.062615 0.802697 O\n0.289646 0.307033 0.876060 O\n0.974627 0.919234 0.951217 O\n0.864958 0.125043 0.579291 O\n0.386345 0.964883 0.723314 F\n0.578955 0.145731 0.461901 F\n0.621165 0.970786 0.742879 F\n0.524491 0.105665 0.868416 F\n0.024491 0.394335 0.131584 F\n0.113655 0.464883 0.723314 F\n0.814744 0.570172 0.978958 F\n0.032927 0.505019 0.394628 F\n0.121165 0.529214 0.257121 F\n0.421045 0.854269 0.538099 F\n0.120826 0.281259 0.083812 F\n0.879174 0.718741 0.916188 F\n0.243208 0.337001 0.645764 F\n0.532927 0.994981 0.605372 F\n0.314744 0.929828 0.021042 F\n0.475509 0.894335 0.131584 F\n0.613655 0.035117 0.276686 F\n0.133996 0.211802 0.625844 F\n0.886345 0.535117 0.276686 F\n0.878835 0.470786 0.742879 F\n0.685256 0.070172 0.978958 F\n0.756792 0.662999 0.354236 F\n0.467073 0.005019 0.394628 F\n0.620826 0.218741 0.916188 F\n0.967073 0.494981 0.605372 F\n0.078955 0.354269 0.538099 F\n0.866004 0.788198 0.374156 F\n0.366004 0.711802 0.625844 F\n0.975509 0.605665 0.868416 F\n0.378835 0.029214 0.257121 F\n0.633996 0.288198 0.374156 F\n0.921045 0.645731 0.461901 F\n0.379174 0.781259 0.083812 F\n0.743208 0.162999 0.354236 F\n0.256792 0.837001 0.645764 F\n0.185256 0.429828 0.021042 F\n",
"nsites": 128,
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"elements": [
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"chemical_system": "C-F-Mn-O-P-S",
"density": 2.011044308136096,
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"volume": 1994.9591592979777,
"volume_molar": 9.385878802924754,
"formula_full": "Mn8 P4 C44 S4 O32 F36",
"formula_reduced": "Mn2PC11SO8F9",
"formula_anonymous": "ABC2D8E9F11",
"energy": -895.26927613,
"energy_per_atom": -6.994291219765625,
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"energy_uncorrected": -841.29727613,
"band_gap": 3.1308,
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"updated_at": "2021-11-28T01:36:42.594000Z",
"spacegroup": 14
},
{
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{
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{
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{
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]
}