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{
"id": "mp-704255",
"created_at": "2022-09-04T14:40:19.259110Z",
"structure_string": "Mn8 Fe12 Sn8 C76 O76\n1.0\n9.578929 0.000000 -1.014761\n0.000000 11.411487 0.000000\n0.001511 0.000000 27.928081\nMn Fe Sn C O\n8 12 8 76 76\ndirect\n0.282526 0.055680 0.583691 Mn\n0.217474 0.555680 0.916309 Mn\n0.753899 0.425945 0.661460 Mn\n0.246101 0.574055 0.338540 Mn\n0.746101 0.925945 0.838540 Mn\n0.782526 0.444320 0.083691 Mn\n0.717474 0.944320 0.416309 Mn\n0.253899 0.074055 0.161460 Mn\n0.104640 0.178760 0.373118 Fe\n0.912852 0.342619 0.414387 Fe\n0.587148 0.842619 0.085613 Fe\n0.895360 0.821240 0.626882 Fe\n0.872183 0.272094 0.317303 Fe\n0.372183 0.227906 0.817303 Fe\n0.127817 0.727906 0.682697 Fe\n0.604640 0.321240 0.873118 Fe\n0.627817 0.772094 0.182697 Fe\n0.412852 0.157381 0.914387 Fe\n0.395360 0.678760 0.126882 Fe\n0.087148 0.657381 0.585613 Fe\n0.916255 0.601903 0.644603 Sn\n0.583745 0.101903 0.855397 Sn\n0.146382 0.868380 0.610586 Sn\n0.646382 0.631620 0.110586 Sn\n0.083745 0.398097 0.355397 Sn\n0.353618 0.368380 0.889414 Sn\n0.853618 0.131620 0.389414 Sn\n0.416255 0.898097 0.144603 Sn\n0.696774 0.308407 0.822183 C\n0.314701 0.141668 0.106488 C\n0.685299 0.858332 0.893512 C\n0.539691 0.126713 0.964034 C\n0.758782 0.804653 0.579208 C\n0.241218 0.195347 0.420792 C\n0.114964 0.996226 0.121844 C\n0.562585 0.008811 0.379816 C\n0.189949 0.198366 0.817860 C\n0.638208 0.304248 0.672095 C\n0.227067 0.689659 0.551618 C\n0.325942 0.976648 0.528384 C\n0.810051 0.801634 0.182140 C\n0.039691 0.373287 0.464034 C\n0.405376 0.122255 0.773352 C\n0.437415 0.991189 0.620184 C\n0.129186 0.850678 0.722227 C\n0.602724 0.475548 0.873157 C\n0.689949 0.301634 0.317860 C\n0.905802 0.357089 0.698477 C\n0.460309 0.873287 0.035966 C\n0.905376 0.377745 0.273352 C\n0.629186 0.649322 0.222227 C\n0.272933 0.189659 0.948382 C\n0.062585 0.491189 0.879816 C\n0.741218 0.304653 0.920792 C\n0.789403 0.010143 0.784288 C\n0.289403 0.489857 0.284288 C\n0.960309 0.626713 0.535966 C\n0.303226 0.691593 0.177817 C\n0.102724 0.024452 0.373157 C\n0.772933 0.310341 0.448382 C\n0.614386 0.401923 0.049002 C\n0.385036 0.496226 0.378156 C\n0.614964 0.503774 0.621844 C\n0.937415 0.508811 0.120184 C\n0.405802 0.142911 0.198477 C\n0.814701 0.358332 0.606488 C\n0.885614 0.901923 0.450998 C\n0.151853 0.515769 0.602100 C\n0.710597 0.510143 0.715712 C\n0.348147 0.015769 0.897900 C\n0.397276 0.524452 0.126843 C\n0.094624 0.622255 0.726648 C\n0.594198 0.857089 0.801523 C\n0.094198 0.642911 0.301523 C\n0.727067 0.810341 0.051618 C\n0.310051 0.698366 0.682140 C\n0.878571 0.312664 0.068342 C\n0.594624 0.877745 0.226648 C\n0.196774 0.191593 0.322183 C\n0.803226 0.808407 0.677817 C\n0.378571 0.187336 0.568342 C\n0.138208 0.195752 0.172095 C\n0.361792 0.695752 0.327905 C\n0.621429 0.812664 0.431658 C\n0.272688 0.628773 0.861369 C\n0.370814 0.350678 0.777773 C\n0.897276 0.975548 0.626843 C\n0.227312 0.128773 0.638631 C\n0.185299 0.641668 0.393512 C\n0.258782 0.695347 0.079208 C\n0.861792 0.804248 0.827905 C\n0.848147 0.484231 0.397900 C\n0.210597 0.989857 0.215712 C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 O\n0.853310 0.317220 0.572539 O\n0.564023 0.227309 0.678246 O\n0.353310 0.182780 0.072539 O\n0.011273 0.123162 0.526351 O\n0.586744 0.940518 0.259573 O\n0.435977 0.772691 0.321754 O\n0.832994 0.299469 0.951525 O\n0.693383 0.323091 0.171753 O\n0.034870 0.546767 0.142412 O\n0.120149 0.922818 0.370989 O\n0.497948 0.187903 0.220799 O\n0.379489 0.893786 0.003031 O\n0.667006 0.799469 0.548475 O\n0.181273 0.195002 0.972561 O\n0.332994 0.200531 0.451525 O\n0.239923 0.691263 0.211362 O\n0.428943 0.678027 0.683218 O\n0.146690 0.682780 0.427461 O\n0.371676 0.426550 0.749853 O\n0.128324 0.926551 0.750147 O\n0.306617 0.676909 0.828247 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
"formula_anonymous": "A2B2C3D19E19",
"energy": -1394.73715608,
"energy_per_atom": -7.748539756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1302.10915608,
"band_gap": 2.0032,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0090367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
"id": "mp-667389",
"created_at": "2022-09-04T14:42:51.380012Z",
"structure_string": "Os24 C68 S4 O68\n1.0\n11.522314 0.000000 0.000000\n0.000000 14.279065 0.000000\n0.000000 0.000000 16.701499\nOs C S O\n24 68 4 68\ndirect\n0.894249 0.149240 0.127229 Os\n0.444416 0.652458 0.046610 Os\n0.394249 0.149240 0.372771 Os\n0.518657 0.736315 0.481752 Os\n0.798789 0.145403 0.890256 Os\n0.481343 0.236315 0.518248 Os\n0.981343 0.236315 0.981752 Os\n0.701211 0.645403 0.390256 Os\n0.739524 0.263568 0.026066 Os\n0.783483 0.562446 0.539708 Os\n0.216517 0.062446 0.460292 Os\n0.283483 0.562446 0.960292 Os\n0.760476 0.763568 0.526066 Os\n0.201211 0.645403 0.109744 Os\n0.944416 0.652458 0.453390 Os\n0.105751 0.649240 0.872771 Os\n0.260476 0.763568 0.973934 Os\n0.605751 0.649240 0.627229 Os\n0.298789 0.145403 0.609744 Os\n0.555584 0.152458 0.953390 Os\n0.018657 0.736315 0.018248 Os\n0.716517 0.062446 0.039708 Os\n0.239524 0.263568 0.473934 Os\n0.055584 0.152458 0.546610 Os\n0.830829 0.855384 0.457447 C\n0.930895 0.127587 0.821897 C\n0.516640 0.740069 0.118573 C\n0.483363 0.047180 0.907589 C\n0.370378 0.759936 0.888318 C\n0.765241 0.734959 0.317419 C\n0.734759 0.234959 0.817419 C\n0.814860 0.438681 0.509408 C\n0.185140 0.938681 0.490592 C\n0.430895 0.127587 0.678103 C\n0.358779 0.232951 0.287482 C\n0.961640 0.337956 0.909861 C\n0.569105 0.627587 0.321897 C\n0.629622 0.259936 0.111682 C\n0.060967 0.303818 0.063504 C\n0.123409 0.194129 0.935984 C\n0.345517 0.046183 0.309604 C\n0.461640 0.337956 0.590139 C\n0.314860 0.438681 0.990592 C\n0.169171 0.355384 0.542553 C\n0.538360 0.837956 0.409861 C\n0.623409 0.194129 0.564016 C\n0.569769 0.659078 0.974660 C\n0.817822 0.366066 0.077125 C\n0.669171 0.355384 0.957447 C\n0.947683 0.631810 0.841136 C\n0.483360 0.240069 0.881427 C\n0.773278 0.539028 0.340995 C\n0.685140 0.938681 0.009408 C\n0.682178 0.866066 0.577125 C\n0.870378 0.759936 0.611682 C\n0.016637 0.547180 0.407589 C\n0.447683 0.631810 0.658864 C\n0.234759 0.234959 0.682581 C\n0.129622 0.259936 0.388318 C\n0.265241 0.734959 0.182581 C\n0.317822 0.366066 0.422875 C\n0.388728 0.543823 0.876190 C\n0.560967 0.303818 0.436496 C\n0.330829 0.855384 0.042553 C\n0.858779 0.232951 0.212518 C\n0.430231 0.159078 0.025340 C\n0.052317 0.131810 0.158864 C\n0.016640 0.740069 0.381427 C\n0.516637 0.547180 0.092411 C\n0.888728 0.543823 0.623810 C\n0.141221 0.732951 0.787482 C\n0.226722 0.039028 0.659005 C\n0.726722 0.039028 0.840995 C\n0.273278 0.539028 0.159005 C\n0.611272 0.043823 0.123810 C\n0.552317 0.131810 0.341136 C\n0.439033 0.803818 0.563504 C\n0.154483 0.546183 0.809604 C\n0.654483 0.546183 0.690396 C\n0.939033 0.803818 0.936496 C\n0.069769 0.659078 0.525340 C\n0.845517 0.046183 0.190396 C\n0.641221 0.732951 0.712518 C\n0.182178 0.866066 0.922875 C\n0.111272 0.043823 0.376190 C\n0.069105 0.627587 0.178103 C\n0.983360 0.240069 0.618573 C\n0.983363 0.047180 0.592411 C\n0.930231 0.159078 0.474660 C\n0.876591 0.694129 0.064016 C\n0.038360 0.837956 0.090139 C\n0.376591 0.694129 0.435984 C\n0.418069 0.067791 0.502583 S\n0.581931 0.567791 0.497417 S\n0.081931 0.567791 0.002583 S\n0.918069 0.067791 0.997417 S\n0.708126 0.167005 0.593886 O\n0.947820 0.401086 0.867062 O\n0.331898 0.281639 0.235058 O\n0.354092 0.433228 0.392379 O\n0.628306 0.418120 0.923093 O\n0.437465 0.290352 0.836936 O\n0.390837 0.849709 0.610502 O\n0.645442 0.659364 0.928942 O\n0.993103 0.613939 0.222185 O\n0.854092 0.433228 0.107621 O\n0.668102 0.781639 0.764942 O\n0.168102 0.781639 0.735058 O\n0.662920 0.861506 0.991316 O\n0.699894 0.287443 0.770195 O\n0.837080 0.361506 0.491316 O\n0.063310 0.481765 0.381301 O\n0.563310 0.481765 0.118699 O\n0.062535 0.790352 0.336936 O\n0.300106 0.787443 0.229805 O\n0.800106 0.787443 0.270195 O\n0.447820 0.401086 0.632938 O\n0.871694 0.918120 0.423093 O\n0.371694 0.918120 0.076907 O\n0.937465 0.290352 0.663064 O\n0.810296 0.474684 0.307375 O\n0.851440 0.620049 0.823647 O\n0.208126 0.167005 0.906114 O\n0.068033 0.261515 0.333171 O\n0.826003 0.985014 0.234035 O\n0.351440 0.620049 0.676353 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O\n0.326003 0.985014 0.265965 O\n0.890837 0.849709 0.889498 O\n0.337080 0.361506 0.008684 O\n0.052180 0.901086 0.132938 O\n0.568033 0.261515 0.166829 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.9874679440251266,
"density_atomic": 0.05968276284857122,
"volume": 2747.8620655700106,
"volume_molar": 10.090251309711556,
"formula_full": "Os24 C68 S4 O68",
"formula_reduced": "Os6C17SO17",
"formula_anonymous": "AB6C17D17",
"energy": -1399.2568491600002,
"energy_per_atom": -8.532053958292684,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1350.5288491600002,
"band_gap": 1.4785,
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"updated_at": "2021-11-28T01:35:49.226000Z",
"spacegroup": 33
},
{
"id": "mp-706342",
"created_at": "2022-09-04T14:41:19.050191Z",
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},
{
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]
}