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{
"id": "mp-1203520",
"created_at": "2022-09-04T14:41:10.137051Z",
"structure_string": "Fe4 H48 C20 N4 Cl8 O20\n1.0\n8.838194 0.000000 0.000000\n0.000000 8.468905 0.000000\n0.000000 0.622486 18.248030\nFe H C N Cl O\n4 48 20 4 8 20\ndirect\n0.249268 0.927169 0.586016 Fe\n0.749268 0.072831 0.913984 Fe\n0.750732 0.072831 0.413984 Fe\n0.250732 0.927169 0.086016 Fe\n0.297796 0.588744 0.338334 H\n0.797796 0.411256 0.161666 H\n0.702204 0.411256 0.661666 H\n0.202204 0.588744 0.838334 H\n0.039715 0.597791 0.299769 H\n0.539715 0.402209 0.200231 H\n0.960285 0.402209 0.700231 H\n0.460285 0.597791 0.799769 H\n0.066611 0.684708 0.386824 H\n0.566611 0.315292 0.113176 H\n0.933389 0.315292 0.613176 H\n0.433389 0.684708 0.886824 H\n0.985758 0.490115 0.382270 H\n0.485758 0.509885 0.117730 H\n0.014242 0.509885 0.617730 H\n0.514242 0.490115 0.882270 H\n0.384816 0.426377 0.439293 H\n0.884816 0.573623 0.060707 H\n0.615184 0.573623 0.560707 H\n0.115184 0.426377 0.939293 H\n0.192270 0.388741 0.465808 H\n0.692270 0.611259 0.034192 H\n0.807730 0.611259 0.534192 H\n0.307730 0.388741 0.965808 H\n0.267757 0.586395 0.467916 H\n0.767757 0.413605 0.032084 H\n0.732243 0.413605 0.532084 H\n0.232243 0.586395 0.967916 H\n0.346352 0.310687 0.323827 H\n0.846352 0.689313 0.176173 H\n0.653648 0.689313 0.676173 H\n0.153648 0.310687 0.823827 H\n0.201763 0.385697 0.262348 H\n0.701763 0.614303 0.237652 H\n0.798237 0.614303 0.737652 H\n0.298237 0.385697 0.762348 H\n0.149644 0.271244 0.342591 H\n0.649644 0.728756 0.157409 H\n0.850356 0.728756 0.657409 H\n0.350356 0.271244 0.842591 H\n0.379690 0.799325 0.266276 H\n0.879690 0.200675 0.233724 H\n0.620310 0.200675 0.733724 H\n0.120310 0.799325 0.766276 H\n0.473722 0.786594 0.338310 H\n0.973722 0.213406 0.161690 H\n0.526278 0.213406 0.661690 H\n0.026278 0.786594 0.838310 H\n0.067038 0.574120 0.357580 C\n0.567038 0.425880 0.142420 C\n0.932962 0.425880 0.642420 C\n0.432962 0.574120 0.857580 C\n0.269692 0.474528 0.439635 C\n0.769692 0.525472 0.060365 C\n0.730308 0.525472 0.560365 C\n0.230308 0.474528 0.939635 C\n0.230914 0.357184 0.319536 C\n0.730914 0.642816 0.180464 C\n0.769086 0.642816 0.680464 C\n0.269086 0.357184 0.819536 C\n0.029625 0.084533 0.492730 C\n0.529625 0.915467 0.007270 C\n0.970375 0.915467 0.507270 C\n0.470375 0.084533 0.992730 C\n0.470988 0.945704 0.469991 C\n0.970988 0.054296 0.030009 C\n0.529012 0.054296 0.530009 C\n0.029012 0.945704 0.969991 C\n0.221587 0.504074 0.362092 N\n0.721587 0.495926 0.137908 N\n0.778413 0.495926 0.637908 N\n0.278413 0.504074 0.862092 N\n0.339486 0.692475 0.634308 Cl\n0.839486 0.307525 0.865692 Cl\n0.660514 0.307525 0.365692 Cl\n0.160514 0.692475 0.134308 Cl\n0.153378 0.026708 0.691050 Cl\n0.653378 0.973292 0.808950 Cl\n0.846622 0.973292 0.308950 Cl\n0.346622 0.026708 0.191050 Cl\n0.153856 0.119525 0.522246 O\n0.653856 0.880475 0.977754 O\n0.846144 0.880475 0.477754 O\n0.346144 0.119525 0.022246 O\n0.051445 0.824719 0.547687 O\n0.551445 0.175281 0.952313 O\n0.948555 0.175281 0.452313 O\n0.448555 0.824719 0.047687 O\n0.347846 0.874248 0.482189 O\n0.847846 0.125752 0.017811 O\n0.652154 0.125752 0.517811 O\n0.152154 0.874248 0.982189 O\n0.447547 0.063343 0.587187 O\n0.947547 0.936657 0.912813 O\n0.552453 0.936657 0.412813 O\n0.052453 0.063343 0.087187 O\n0.419264 0.722215 0.303037 O\n0.919264 0.277785 0.196963 O\n0.580736 0.277785 0.696963 O\n0.080736 0.722215 0.803037 O\n",
"nsites": 104,
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"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.4243832001418109,
"density_atomic": 0.07614240001188663,
"volume": 1365.861858619698,
"volume_molar": 7.909050357041387,
"formula_full": "Fe4 H48 C20 N4 Cl8 O20",
"formula_reduced": "FeH12C5NCl2O5",
"formula_anonymous": "ABC2D5E5F12",
"energy": -606.55044384,
"energy_per_atom": -5.832215806153846,
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"band_gap": 1.7834000000000003,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:14.337000Z",
"spacegroup": 14
},
{
"id": "mp-1197973",
"created_at": "2022-09-04T14:41:01.358215Z",
"structure_string": "K2 Na2 Al12 Si12 H8 O48\n1.0\n9.020102 0.000000 0.000000\n0.000000 5.195267 0.000000\n0.000000 1.625680 19.818826\nK Na Al Si H O\n2 2 12 12 8 48\ndirect\n0.399111 0.000000 0.000000 K\n0.900695 0.500000 0.000000 K\n0.581230 0.000000 0.500000 Na\n0.114997 0.500000 0.500000 Na\n0.086504 0.264975 0.258458 Al\n0.260385 0.055172 0.395863 Al\n0.086504 0.735025 0.741542 Al\n0.260385 0.944828 0.604137 Al\n0.914546 0.762323 0.256068 Al\n0.740349 0.970849 0.118414 Al\n0.914546 0.237677 0.743932 Al\n0.740349 0.029151 0.881586 Al\n0.585209 0.766766 0.256293 Al\n0.585209 0.233234 0.743707 Al\n0.416351 0.260507 0.257970 Al\n0.416351 0.739493 0.742030 Al\n0.929454 0.062472 0.395426 Si\n0.929454 0.937528 0.604574 Si\n0.070660 0.966540 0.119025 Si\n0.070660 0.033460 0.880975 Si\n0.430468 0.537836 0.396045 Si\n0.756758 0.571926 0.394530 Si\n0.430468 0.462164 0.603955 Si\n0.756758 0.428074 0.605470 Si\n0.570710 0.489292 0.118322 Si\n0.244583 0.455379 0.120135 Si\n0.570710 0.510708 0.881678 Si\n0.244583 0.544621 0.879865 Si\n0.659072 0.155707 0.312216 H\n0.659072 0.844293 0.687784 H\n0.341609 0.870911 0.203175 H\n0.341609 0.129089 0.796825 H\n0.146171 0.641431 0.326156 H\n0.146171 0.358569 0.673844 H\n0.854598 0.385200 0.188547 H\n0.854598 0.614800 0.811453 H\n0.942948 0.055252 0.312964 O\n0.251214 0.135917 0.308385 O\n0.566599 0.062091 0.306849 O\n0.085216 0.132218 0.429667 O\n0.800668 0.269069 0.417542 O\n0.873355 0.771897 0.427237 O\n0.942948 0.944748 0.687036 O\n0.251214 0.864083 0.691615 O\n0.566599 0.937909 0.693151 O\n0.085216 0.867782 0.570333 O\n0.800668 0.730931 0.582458 O\n0.873355 0.228103 0.572763 O\n0.058245 0.972648 0.201457 O\n0.750420 0.890282 0.206007 O\n0.434396 0.965138 0.207348 O\n0.915377 0.914164 0.082799 O\n0.193092 0.752385 0.096137 O\n0.133864 0.250132 0.086366 O\n0.058245 0.027352 0.798543 O\n0.750420 0.109718 0.793993 O\n0.434396 0.034862 0.792652 O\n0.915377 0.085836 0.917201 O\n0.193092 0.247615 0.903863 O\n0.133864 0.749868 0.913634 O\n0.448853 0.550684 0.313018 O\n0.752027 0.622810 0.312794 O\n0.059116 0.561869 0.307533 O\n0.592921 0.630128 0.426815 O\n0.296933 0.725792 0.417458 O\n0.398328 0.246923 0.429830 O\n0.448853 0.449316 0.686982 O\n0.752027 0.377190 0.687206 O\n0.059116 0.438131 0.692467 O\n0.592921 0.369872 0.573185 O\n0.296933 0.274208 0.582542 O\n0.398328 0.753077 0.570170 O\n0.552075 0.477036 0.201500 O\n0.249256 0.404885 0.201828 O\n0.942267 0.465819 0.206519 O\n0.407538 0.410426 0.086631 O\n0.699026 0.295060 0.096697 O\n0.607934 0.775183 0.083698 O\n0.552075 0.522964 0.798500 O\n0.249256 0.595115 0.798172 O\n0.942267 0.534181 0.793481 O\n0.407538 0.589574 0.913369 O\n0.699026 0.704940 0.903303 O\n0.607934 0.224817 0.916302 O\n",
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"elements": [
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],
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"formula_full": "K2 Na2 Al12 Si12 H8 O48",
"formula_reduced": "KNaAl6Si6(HO6)4",
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},
{
"id": "mp-699261",
"created_at": "2022-09-04T14:41:09.898611Z",
"structure_string": "Cd4 H64 C16 S16 N32 Cl8\n1.0\n14.113821 0.000000 0.000000\n0.000000 14.113821 0.000000\n0.000000 0.000000 9.450113\nCd H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.250000 0.250000 Cd\n0.950624 0.755704 0.973742 H\n0.049376 0.244296 0.973742 H\n0.744296 0.450624 0.473742 H\n0.255704 0.549376 0.473742 H\n0.549376 0.744296 0.526258 H\n0.450624 0.255704 0.526258 H\n0.755704 0.049376 0.026258 H\n0.244296 0.950624 0.026258 H\n0.046705 0.082928 0.716230 H\n0.953295 0.917072 0.716230 H\n0.417072 0.546705 0.216230 H\n0.582928 0.453295 0.216230 H\n0.453295 0.417072 0.783770 H\n0.546705 0.582928 0.783770 H\n0.082928 0.953295 0.283770 H\n0.917072 0.046705 0.283770 H\n0.257782 0.059222 0.520556 H\n0.742218 0.940778 0.520556 H\n0.440778 0.757782 0.020556 H\n0.559222 0.242218 0.020556 H\n0.242218 0.440778 0.979444 H\n0.757782 0.559222 0.979444 H\n0.059222 0.742218 0.479444 H\n0.940778 0.257782 0.479444 H\n0.288983 0.949367 0.592929 H\n0.711017 0.050633 0.592929 H\n0.550633 0.788983 0.092929 H\n0.449367 0.211017 0.092929 H\n0.211017 0.550633 0.907071 H\n0.788983 0.449367 0.907071 H\n0.949367 0.711017 0.407071 H\n0.050633 0.288983 0.407071 H\n0.129388 0.138844 0.603857 H\n0.870612 0.861156 0.603857 H\n0.361156 0.629388 0.103857 H\n0.638844 0.370612 0.103857 H\n0.370612 0.361156 0.896143 H\n0.629388 0.638844 0.896143 H\n0.138844 0.870612 0.396143 H\n0.861156 0.129388 0.396143 H\n0.857618 0.677771 0.819261 H\n0.142382 0.322229 0.819261 H\n0.822229 0.357618 0.319261 H\n0.177771 0.642382 0.319261 H\n0.642382 0.822229 0.680739 H\n0.357618 0.177771 0.680739 H\n0.677771 0.142382 0.180739 H\n0.322229 0.857618 0.180739 H\n0.074934 0.746178 0.968489 H\n0.925066 0.253822 0.968489 H\n0.753822 0.574934 0.468489 H\n0.246178 0.425066 0.468489 H\n0.425066 0.753822 0.531511 H\n0.574934 0.246178 0.531511 H\n0.746178 0.925066 0.031511 H\n0.253822 0.074934 0.031511 H\n0.907158 0.603898 0.689081 H\n0.092842 0.396102 0.689081 H\n0.896102 0.407158 0.189081 H\n0.103898 0.592842 0.189081 H\n0.592842 0.896102 0.810919 H\n0.407158 0.103898 0.810919 H\n0.603898 0.092842 0.310919 H\n0.396102 0.907158 0.310919 H\n0.162237 0.002766 0.661375 C\n0.837763 0.997234 0.661375 C\n0.497234 0.662237 0.161375 C\n0.502766 0.337763 0.161375 C\n0.337763 0.497234 0.838625 C\n0.662237 0.502766 0.838625 C\n0.002766 0.837763 0.338625 C\n0.997234 0.162237 0.338625 C\n0.003040 0.672469 0.814105 C\n0.996960 0.327531 0.814105 C\n0.827531 0.503040 0.314105 C\n0.172469 0.496960 0.314105 C\n0.496960 0.827531 0.685895 C\n0.503040 0.172469 0.685895 C\n0.672469 0.996960 0.185895 C\n0.327531 0.003040 0.185895 C\n0.131762 0.910361 0.769707 S\n0.868238 0.089639 0.769707 S\n0.589639 0.631762 0.269707 S\n0.410361 0.368238 0.269707 S\n0.368238 0.589639 0.730293 S\n0.631762 0.410361 0.730293 S\n0.910361 0.868238 0.230293 S\n0.089639 0.131762 0.230293 S\n0.099348 0.629399 0.723750 S\n0.900652 0.370601 0.723750 S\n0.870601 0.599348 0.223750 S\n0.129399 0.400652 0.223750 S\n0.400652 0.870601 0.776250 S\n0.599348 0.129399 0.776250 S\n0.629399 0.900652 0.276250 S\n0.370601 0.099348 0.276250 S\n0.107108 0.079889 0.657158 N\n0.892892 0.920111 0.657158 N\n0.420111 0.607108 0.157158 N\n0.579889 0.392892 0.157158 N\n0.392892 0.420111 0.842842 N\n0.607108 0.579889 0.842842 N\n0.079889 0.892892 0.342842 N\n0.920111 0.107108 0.342842 N\n0.239823 0.001383 0.579358 N\n0.760177 0.998617 0.579358 N\n0.498617 0.739823 0.079358 N\n0.501383 0.260177 0.079358 N\n0.260177 0.498617 0.920642 N\n0.739823 0.501383 0.920642 N\n0.001383 0.760177 0.420642 N\n0.998617 0.239823 0.420642 N\n0.915939 0.650823 0.768999 N\n0.084061 0.349177 0.768999 N\n0.849177 0.415939 0.268999 N\n0.150823 0.584061 0.268999 N\n0.584061 0.849177 0.731001 N\n0.415939 0.150823 0.731001 N\n0.650823 0.084061 0.231001 N\n0.349177 0.915939 0.231001 N\n0.010211 0.728348 0.928535 N\n0.989789 0.271652 0.928535 N\n0.771652 0.510211 0.428535 N\n0.228348 0.489789 0.428535 N\n0.489789 0.771652 0.571465 N\n0.510211 0.228348 0.571465 N\n0.728348 0.989789 0.071465 N\n0.271652 0.010211 0.071465 N\n0.237395 0.750058 0.034190 Cl\n0.762605 0.249942 0.034190 Cl\n0.749942 0.737395 0.534190 Cl\n0.250058 0.262605 0.534190 Cl\n0.262605 0.749942 0.465810 Cl\n0.737395 0.250058 0.465810 Cl\n0.750058 0.762605 0.965810 Cl\n0.249942 0.237395 0.965810 Cl\n",
"nsites": 140,
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"density": 1.7211751396473705,
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"volume_molar": 8.097464983494039,
"formula_full": "Cd4 H64 C16 S16 N32 Cl8",
"formula_reduced": "CdH16C4S4(N4Cl)2",
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"energy": -784.66727302,
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"spacegroup": 86
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{
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{
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{
"id": "mp-1234744",
"created_at": "2022-09-04T14:40:19.790678Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.790326 0.042575 -0.034290\n4.332208 -7.455635 0.000518\n4.384782 -2.465441 -7.054365\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.750920 0.750509 0.744891 Mg\n0.115469 0.627278 0.631964 Mn\n0.385902 0.867715 0.872236 Mn\n0.948957 0.347173 0.354649 Mn\n0.557629 0.149125 0.149367 V\n0.980118 0.006834 0.005000 Cr\n0.520250 0.491810 0.492648 Cr\n0.252767 0.250002 0.544285 P\n0.249537 0.960785 0.248701 P\n0.247731 0.540124 0.961372 P\n0.744469 0.451683 0.051536 P\n0.748562 0.052382 0.749333 P\n0.756784 0.747069 0.443351 P\n0.075478 0.092107 0.357644 O\n0.076082 0.474365 0.091588 O\n0.086365 0.355283 0.479463 O\n0.189186 0.110184 0.753724 O\n0.425618 0.144370 0.410962 O\n0.320151 0.386098 0.550280 O\n0.184956 0.950643 0.114941 O\n0.313620 0.753818 0.387975 O\n0.578356 0.614919 0.993746 O\n0.316394 0.545734 0.751712 O\n0.770069 0.249722 0.068562 O\n0.579565 0.001095 0.804539 O\n0.413167 0.034569 0.143893 O\n0.181328 0.751562 0.952569 O\n0.714905 0.433440 0.251931 O\n0.411934 0.411684 0.032152 O\n0.728829 0.252109 0.588939 O\n0.768096 0.073864 0.907643 O\n0.739446 0.584366 0.424141 O\n0.583146 0.801093 0.609870 O\n0.775095 0.906397 0.243597 O\n0.923254 0.698329 0.492869 O\n0.916647 0.502344 0.887267 O\n0.919211 0.886562 0.693516 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.2784428451547414,
"density_atomic": 0.07993382434705798,
"volume": 462.8828947224244,
"volume_molar": 7.533907965985678,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -301.04468858,
"energy_per_atom": -8.136342934594595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.85468858,
"band_gap": 0.2705000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.371000Z",
"spacegroup": 1
},
{
"id": "mp-558613",
"created_at": "2022-09-04T14:40:20.002190Z",
"structure_string": "V2 H32 C12 N12 O14 F4\n1.0\n-7.752223 0.000000 0.000000\n-1.002078 -10.779605 0.000000\n3.490329 4.656672 9.287199\nV H C N O F\n2 32 12 12 14 4\ndirect\n0.372251 0.959691 0.328226 V\n0.627749 0.040309 0.671774 V\n0.900417 0.175433 0.406838 H\n0.951772 0.536972 0.713242 H\n0.214465 0.041421 0.972529 H\n0.731843 0.701428 0.827767 H\n0.230448 0.688671 0.608869 H\n0.569498 0.277073 0.161287 H\n0.961442 0.628333 0.330605 H\n0.951892 0.297562 0.043852 H\n0.604292 0.137854 0.007540 H\n0.239863 0.318555 0.828811 H\n0.315378 0.432727 0.013936 H\n0.200434 0.205423 0.224511 H\n0.268157 0.298572 0.172233 H\n0.219402 0.667229 0.086291 H\n0.099583 0.824567 0.593162 H\n0.000738 0.866791 0.362691 H\n0.048228 0.463028 0.286758 H\n0.831700 0.891424 0.420779 H\n0.760137 0.681445 0.171189 H\n0.799566 0.794577 0.775489 H\n0.999262 0.133209 0.637309 H\n0.168300 0.108576 0.579221 H\n0.038558 0.371667 0.669395 H\n0.684622 0.567273 0.986064 H\n0.062354 0.012883 0.804832 H\n0.769552 0.311329 0.391131 H\n0.780598 0.332771 0.913709 H\n0.937646 0.987117 0.195168 H\n0.395708 0.862146 0.992460 H\n0.048108 0.702438 0.956148 H\n0.785535 0.958579 0.027471 H\n0.430502 0.722927 0.838713 H\n0.360944 0.426530 0.549659 C\n0.498306 0.458229 0.692615 C\n0.639056 0.573470 0.450341 C\n0.141164 0.508768 0.879777 C\n0.387408 0.276598 0.507348 C\n0.482578 0.690077 0.351336 C\n0.501694 0.541771 0.307385 C\n0.612592 0.723402 0.492652 C\n0.517422 0.309923 0.648664 C\n0.244685 0.861189 0.801459 C\n0.755315 0.138811 0.198541 C\n0.858836 0.491232 0.120223 C\n0.373491 0.815390 0.883186 N\n0.746704 0.583157 0.090425 N\n0.188656 0.786920 0.657630 N\n0.172955 0.982101 0.863759 N\n0.867275 0.365592 0.016485 N\n0.827045 0.017899 0.136241 N\n0.959556 0.527381 0.257278 N\n0.811344 0.213080 0.342370 N\n0.132725 0.634408 0.983515 N\n0.253296 0.416843 0.909575 N\n0.040444 0.472619 0.742722 N\n0.626509 0.184610 0.116814 N\n0.169040 0.231493 0.145181 O\n0.265389 0.496148 0.491943 O\n0.318886 0.167493 0.391150 O\n0.430816 0.433053 0.194615 O\n0.569184 0.566947 0.805385 O\n0.681114 0.832507 0.608850 O\n0.615470 0.244796 0.715880 O\n0.830960 0.768507 0.854819 O\n0.073135 0.173379 0.603508 O\n0.400854 0.938833 0.177914 O\n0.384530 0.755204 0.284120 O\n0.734611 0.503852 0.508057 O\n0.599146 0.061167 0.822086 O\n0.926865 0.826621 0.396492 O\n0.885906 0.074945 0.715000 F\n0.114094 0.925055 0.285000 F\n0.630728 0.995838 0.456052 F\n0.369272 0.004162 0.543948 F\n",
"nsites": 76,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-V",
"density": 1.5968597592396185,
"density_atomic": 0.09792638814816111,
"volume": 776.0931597417151,
"volume_molar": 6.149660856365492,
"formula_full": "V2 H32 C12 N12 O14 F4",
"formula_reduced": "VH16C6N6O7F2",
"formula_anonymous": "AB2C6D6E7F16",
"energy": -487.54135708,
"energy_per_atom": -6.41501785631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.34335708,
"band_gap": 3.1725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.681000Z",
"spacegroup": 2
}
]
}