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{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
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0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 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"updated_at": "2021-11-28T01:34:30.863000Z",
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},
{
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},
{
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{
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{
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{
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{
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}