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{
"id": "mp-1203692",
"created_at": "2022-09-04T14:40:01.142745Z",
"structure_string": "Mn4 H32 S4 N8 O16 F12\n1.0\n11.327448 0.000000 0.000000\n0.000000 7.308172 0.000000\n0.000000 0.093586 8.869633\nMn H S N O F\n4 32 4 8 16 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.274086 0.792940 0.315132 H\n0.774086 0.207060 0.184868 H\n0.725914 0.207060 0.684868 H\n0.225914 0.792940 0.815132 H\n0.162580 0.941192 0.344758 H\n0.662580 0.058808 0.155242 H\n0.837420 0.058808 0.655242 H\n0.337420 0.941192 0.844758 H\n0.160992 0.735043 0.430680 H\n0.660992 0.264957 0.069320 H\n0.839008 0.264957 0.569320 H\n0.339008 0.735043 0.930680 H\n0.137793 0.755044 0.241527 H\n0.637793 0.244956 0.258473 H\n0.862207 0.244956 0.758473 H\n0.362207 0.755044 0.741527 H\n0.343487 0.430343 0.156933 H\n0.843487 0.569657 0.343067 H\n0.656513 0.569657 0.843067 H\n0.156513 0.430343 0.656933 H\n0.369819 0.240259 0.258775 H\n0.869819 0.759741 0.241225 H\n0.630181 0.759741 0.741225 H\n0.130181 0.240259 0.758775 H\n0.230442 0.289883 0.201013 H\n0.730442 0.710117 0.298987 H\n0.769558 0.710117 0.798987 H\n0.269558 0.289883 0.701013 H\n0.332773 0.226467 0.073315 H\n0.832773 0.773533 0.426685 H\n0.667227 0.773533 0.926685 H\n0.167227 0.226467 0.573315 H\n0.000897 0.251288 0.298944 S\n0.500897 0.748712 0.201056 S\n0.999103 0.748712 0.701056 S\n0.499103 0.251288 0.798944 S\n0.184443 0.804254 0.332238 N\n0.684443 0.195746 0.167762 N\n0.815557 0.195746 0.667762 N\n0.315557 0.804254 0.832238 N\n0.318533 0.295365 0.173377 N\n0.818533 0.704635 0.326623 N\n0.681467 0.704635 0.826623 N\n0.181467 0.295365 0.673377 N\n0.443249 0.893194 0.297169 O\n0.943249 0.106806 0.202831 O\n0.556751 0.106806 0.702831 O\n0.056751 0.893194 0.797169 O\n0.057740 0.394307 0.197522 O\n0.557740 0.605693 0.302478 O\n0.942260 0.605693 0.802478 O\n0.442260 0.394307 0.697522 O\n0.908279 0.336559 0.391476 O\n0.408279 0.663441 0.108524 O\n0.091721 0.663441 0.608524 O\n0.591721 0.336559 0.891476 O\n0.096356 0.169098 0.390382 O\n0.596356 0.830902 0.109618 O\n0.903644 0.830902 0.609618 O\n0.403644 0.169098 0.890382 O\n0.343831 0.524457 0.445613 F\n0.843831 0.475543 0.054387 F\n0.656169 0.475543 0.554387 F\n0.156169 0.524457 0.945613 F\n0.157063 0.028762 0.046939 F\n0.657063 0.971238 0.453061 F\n0.842937 0.971238 0.953061 F\n0.342937 0.028762 0.546939 F\n0.003074 0.752151 0.098553 F\n0.503074 0.247849 0.401447 F\n0.996926 0.247849 0.901447 F\n0.496926 0.752151 0.598553 F\n",
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],
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"density_atomic": 0.10350637636357503,
"volume": 734.2542814274889,
"volume_molar": 5.8181350478802525,
"formula_full": "Mn4 H32 S4 N8 O16 F12",
"formula_reduced": "MnH8SN2O4F3",
"formula_anonymous": "ABC2D3E4F8",
"energy": -441.35871681,
"energy_per_atom": -5.807351536973684,
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"band_gap": 1.5799999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.582000Z",
"spacegroup": 14
},
{
"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",
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"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
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"energy": -1077.4423990399998,
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"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"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,
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"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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"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
"nsites": 31,
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"elements": [
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"Si",
"Sn",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-O-Si-Sn",
"density": 3.589750987024499,
"density_atomic": 0.08789743984069025,
"volume": 352.68376480800765,
"volume_molar": 6.851326694969536,
"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
"formula_reduced": "Mn4Si4SnB2(HO9)2",
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"updated_at": "2021-11-28T01:38:00.499000Z",
"spacegroup": 2
},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
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"elements": [
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"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
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"volume": 1752.5274116771097,
"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
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"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
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"H",
"C",
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"N"
],
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"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
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},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Mo",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-Mo-N-O",
"density": 2.083253756976184,
"density_atomic": 0.08913296056419866,
"volume": 1795.0710824281311,
"volume_molar": 6.756356707867355,
"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
"formula_anonymous": "ABC2D6E12F18",
"energy": -918.69134922,
"energy_per_atom": -5.741820932625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.9033492199999,
"band_gap": 2.7111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-1181015",
"created_at": "2022-09-04T14:42:10.088627Z",
"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
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"elements": [
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"Br",
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"Cl",
"O"
],
"chemical_system": "Br-C-Cl-Mo-N-O",
"density": 2.1709646428935394,
"density_atomic": 0.037178229902463854,
"volume": 1291.0781423948044,
"volume_molar": 16.198029803460077,
"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
"formula_reduced": "Mo3C7Br3NCl3O7",
"formula_anonymous": "AB3C3D3E7F7",
"energy": -324.13024627,
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"formation_energy": null,
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"band_gap": 0.3186,
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"is_magnetic": true,
"total_magnetization": 22.0007979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 2
}
]
}