HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11548",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11546",
"results": [
{
"id": "mp-1198801",
"created_at": "2022-09-04T14:41:29.279033Z",
"structure_string": "Mn2 H22 C10 N2 O12\n1.0\n4.169467 7.171522 0.000000\n-4.169467 7.171522 0.000000\n0.000000 4.524462 7.583475\nMn H C N O\n2 22 10 2 12\ndirect\n0.321638 0.827661 0.604659 Mn\n0.827661 0.321638 0.104659 Mn\n0.185701 0.691749 0.355076 H\n0.691749 0.185701 0.855076 H\n0.959467 0.820127 0.324578 H\n0.820127 0.959467 0.824578 H\n0.482327 0.169093 0.350548 H\n0.169093 0.482327 0.850548 H\n0.560737 0.651084 0.871097 H\n0.651084 0.560737 0.371097 H\n0.022389 0.159128 0.775519 H\n0.159128 0.022389 0.275519 H\n0.951676 0.597325 0.615840 H\n0.597325 0.951676 0.115840 H\n0.121196 0.401740 0.519288 H\n0.401740 0.121196 0.019288 H\n0.884156 0.529103 0.492729 H\n0.529103 0.884156 0.992729 H\n0.182135 0.735442 0.066060 H\n0.735442 0.182135 0.566060 H\n0.015782 0.609882 0.175105 H\n0.609882 0.015782 0.675105 H\n0.258523 0.485857 0.190815 H\n0.485857 0.258523 0.690815 H\n0.612073 0.033769 0.355001 C\n0.033769 0.612073 0.855001 C\n0.577331 0.522880 0.847709 C\n0.522880 0.577331 0.347709 C\n0.135091 0.086596 0.844172 C\n0.086596 0.135091 0.344172 C\n0.001925 0.543179 0.504293 C\n0.543179 0.001925 0.004293 C\n0.136396 0.624992 0.180853 C\n0.624992 0.136396 0.680853 C\n0.071478 0.682233 0.341082 N\n0.682233 0.071478 0.841082 N\n0.589508 0.873923 0.441407 O\n0.873923 0.589508 0.941407 O\n0.357629 0.685361 0.424774 O\n0.685361 0.357629 0.924774 O\n0.777119 0.050754 0.270496 O\n0.050754 0.777119 0.770496 O\n0.141799 0.101106 0.472340 O\n0.101106 0.141799 0.972340 O\n0.288576 0.954143 0.787837 O\n0.954143 0.288576 0.287837 O\n0.489322 0.547340 0.748524 O\n0.547340 0.489322 0.248524 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7288280896130188,
"density_atomic": 0.1058403107793869,
"volume": 453.51340757162933,
"volume_molar": 5.689836618632503,
"formula_full": "Mn2 H22 C10 N2 O12",
"formula_reduced": "MnH11C5NO6",
"formula_anonymous": "ABC5D6E11",
"energy": -303.55300895000005,
"energy_per_atom": -6.324021019791668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.25100895,
"band_gap": 2.9274,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9984275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.129000Z",
"spacegroup": 9
},
{
"id": "mp-557785",
"created_at": "2022-09-04T14:39:46.460603Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.294703 0.010816 -2.870559\n-3.563219 7.999088 -4.691878\n-0.006855 -0.011528 9.992001\nMn H C S N\n2 42 14 6 2\ndirect\n0.645201 0.569879 0.462361 Mn\n0.354799 0.430121 0.537639 Mn\n0.764212 0.883698 0.881114 H\n0.937717 0.140390 0.475286 H\n0.352949 0.855979 0.738079 H\n0.843124 0.040724 0.554723 H\n0.432477 0.152158 0.618540 H\n0.237043 0.229041 0.700592 H\n0.712032 0.629351 0.868545 H\n0.140823 0.126796 0.777995 H\n0.306551 0.034984 0.236663 H\n0.287968 0.370649 0.131455 H\n0.235788 0.116302 0.118886 H\n0.792675 0.083949 0.200855 H\n0.519543 0.008925 0.368076 H\n0.108167 0.927766 0.072026 H\n0.892276 0.397802 0.314435 H\n0.860931 0.567338 0.822111 H\n0.567523 0.847842 0.381460 H\n0.480457 0.991075 0.631924 H\n0.762957 0.770959 0.299408 H\n0.848953 0.371789 0.115761 H\n0.587304 0.940188 0.072505 H\n0.726015 0.447459 0.854072 H\n0.273985 0.552541 0.145928 H\n0.107724 0.602198 0.685565 H\n0.062283 0.859610 0.524714 H\n0.207475 0.799237 0.461231 H\n0.139069 0.432662 0.177889 H\n0.082019 0.425653 0.696128 H\n0.207324 0.916051 0.799145 H\n0.859177 0.873204 0.222005 H\n0.412696 0.059812 0.927495 H\n0.792525 0.200763 0.538769 H\n0.891833 0.072234 0.927974 H\n0.539308 0.192781 0.824093 H\n0.917981 0.574347 0.303872 H\n0.647051 0.144021 0.261921 H\n0.693449 0.965016 0.763337 H\n0.653362 0.728447 0.094873 H\n0.346638 0.271553 0.905127 H\n0.460692 0.807219 0.175907 H\n0.156876 0.959276 0.445277 H\n0.151047 0.628211 0.884239 H\n0.251311 0.176312 0.776049 C\n0.261005 0.478175 0.198515 C\n0.319590 0.960480 0.797949 C\n0.550654 0.902725 0.308036 C\n0.203369 0.051364 0.175553 C\n0.171135 0.902198 0.516951 C\n0.449346 0.097275 0.691964 C\n0.828865 0.097802 0.483049 C\n0.748689 0.823688 0.223951 C\n0.843109 0.441619 0.236720 C\n0.156891 0.558381 0.763280 C\n0.796632 0.948636 0.824447 C\n0.680410 0.039520 0.202051 C\n0.738995 0.521825 0.801485 C\n0.136949 0.168992 0.329975 S\n0.361413 0.590573 0.807053 S\n0.863051 0.831008 0.670025 S\n0.394630 0.606814 0.427354 S\n0.638587 0.409427 0.192947 S\n0.605370 0.393186 0.572646 S\n0.297790 0.033763 0.695489 N\n0.702210 0.966237 0.304511 N\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638999490144,
"density_atomic": 0.08888839298474183,
"volume": 742.5041423724384,
"volume_molar": 6.774946151893796,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -345.23490196,
"energy_per_atom": -5.230831847878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.49490196,
"band_gap": 1.4871000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.997442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.842000Z",
"spacegroup": 2
},
{
"id": "mp-654906",
"created_at": "2022-09-04T14:47:57.174622Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.727884 0.000000 0.000000\n-2.011150 9.728871 0.000000\n-2.955059 -5.436612 7.845454\nMn H C S N\n2 42 14 6 2\ndirect\n0.182839 0.107518 0.462361 Mn\n0.817161 0.892482 0.537639 Mn\n0.883098 0.002584 0.881114 H\n0.462431 0.665105 0.475286 H\n0.614870 0.117901 0.738079 H\n0.288401 0.486001 0.554723 H\n0.813938 0.533618 0.618540 H\n0.536451 0.528449 0.700592 H\n0.843488 0.760806 0.868545 H\n0.362828 0.348800 0.777995 H\n0.069888 0.798321 0.236663 H\n0.156512 0.239194 0.131455 H\n0.116902 0.997416 0.118886 H\n0.591820 0.883094 0.200855 H\n0.151467 0.640849 0.368076 H\n0.036141 0.855739 0.072026 H\n0.577840 0.083366 0.314435 H\n0.038820 0.745227 0.822111 H\n0.186062 0.466382 0.381460 H\n0.848533 0.359151 0.631924 H\n0.463549 0.471551 0.299408 H\n0.733192 0.256028 0.115761 H\n0.514800 0.867683 0.072505 H\n0.871943 0.593386 0.854072 H\n0.128057 0.406614 0.145928 H\n0.422160 0.916634 0.685565 H\n0.537569 0.334895 0.524714 H\n0.746244 0.338007 0.461231 H\n0.961180 0.254773 0.177889 H\n0.385891 0.729525 0.696128 H\n0.408180 0.116906 0.799145 H\n0.637172 0.651200 0.222005 H\n0.485200 0.132317 0.927495 H\n0.253756 0.661993 0.538769 H\n0.963859 0.144261 0.927974 H\n0.715215 0.368688 0.824093 H\n0.614109 0.270475 0.303872 H\n0.385130 0.882099 0.261921 H\n0.930112 0.201679 0.763337 H\n0.558489 0.633574 0.094873 H\n0.441511 0.366426 0.905127 H\n0.284785 0.631312 0.175907 H\n0.711599 0.513999 0.445277 H\n0.266808 0.743972 0.884239 H\n0.475262 0.400263 0.776049 C\n0.062490 0.279660 0.198515 C\n0.521641 0.162531 0.797949 C\n0.242618 0.594689 0.308036 C\n0.027816 0.875811 0.175553 C\n0.654184 0.385247 0.516951 C\n0.757382 0.405311 0.691964 C\n0.345816 0.614753 0.483049 C\n0.524738 0.599737 0.223951 C\n0.606389 0.204899 0.236720 C\n0.393611 0.795101 0.763280 C\n0.972184 0.124189 0.824447 C\n0.478359 0.837469 0.202051 C\n0.937510 0.720340 0.801485 C\n0.806973 0.839017 0.329975 S\n0.554360 0.783520 0.807053 S\n0.193027 0.160983 0.670025 S\n0.967277 0.179460 0.427354 S\n0.445640 0.216480 0.192947 S\n0.032723 0.820540 0.572646 S\n0.602300 0.338274 0.695489 N\n0.397700 0.661726 0.304511 N\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638231057477,
"density_atomic": 0.08888838733675243,
"volume": 742.5041895513292,
"volume_molar": 6.7749465823754935,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -222.71703064,
"energy_per_atom": -3.374500464242424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.97703064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8880104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.712000Z",
"spacegroup": 2
},
{
"id": "mp-1225968",
"created_at": "2022-09-04T14:39:34.170195Z",
"structure_string": "Mn4 H120 C24 Se20 N24\n1.0\n0.000000 -0.000000 -8.832382\n0.000000 -12.832935 0.000000\n-20.525192 0.000000 0.000000\nMn H C Se N\n4 120 24 20 24\ndirect\n0.750000 0.750000 0.080699 Mn\n0.750000 0.250000 0.419301 Mn\n0.250000 0.250000 0.919301 Mn\n0.250000 0.750000 0.580699 Mn\n0.933067 0.673808 0.938682 H\n0.933067 0.326192 0.561318 H\n0.566933 0.826192 0.938682 H\n0.566933 0.173808 0.561318 H\n0.066933 0.326192 0.061318 H\n0.066933 0.673808 0.438682 H\n0.433067 0.173808 0.061318 H\n0.433067 0.826192 0.438682 H\n0.535898 0.667474 0.167885 H\n0.535898 0.332526 0.332115 H\n0.964102 0.832526 0.167885 H\n0.964102 0.167474 0.332115 H\n0.464102 0.332526 0.832115 H\n0.464102 0.667474 0.667885 H\n0.035898 0.167474 0.832115 H\n0.035898 0.832526 0.667885 H\n0.933059 0.569547 0.087989 H\n0.933059 0.430453 0.412011 H\n0.566941 0.930453 0.087989 H\n0.566941 0.069547 0.412011 H\n0.066941 0.430453 0.912011 H\n0.066941 0.569547 0.587989 H\n0.433059 0.069547 0.912011 H\n0.433059 0.930453 0.587989 H\n0.860540 0.852897 0.970077 H\n0.860540 0.147103 0.529923 H\n0.639460 0.647103 0.970077 H\n0.639460 0.352897 0.529923 H\n0.139460 0.147103 0.029923 H\n0.139460 0.852897 0.470077 H\n0.360540 0.352897 0.029923 H\n0.360540 0.647103 0.470077 H\n0.813580 0.549344 0.028837 H\n0.813580 0.450656 0.471163 H\n0.686420 0.950656 0.028837 H\n0.686420 0.049344 0.471163 H\n0.186420 0.450656 0.971163 H\n0.186420 0.549344 0.528837 H\n0.313580 0.049344 0.971163 H\n0.313580 0.950656 0.528837 H\n0.617259 0.492490 0.101440 H\n0.617259 0.507510 0.398560 H\n0.882741 0.007510 0.101440 H\n0.882741 0.992490 0.398560 H\n0.382741 0.507510 0.898560 H\n0.382741 0.492490 0.601440 H\n0.117259 0.992490 0.898560 H\n0.117259 0.007510 0.601440 H\n0.482602 0.778236 0.251705 H\n0.482602 0.221764 0.248295 H\n0.017398 0.721764 0.251705 H\n0.017398 0.278236 0.248295 H\n0.517398 0.221764 0.748295 H\n0.517398 0.778236 0.751705 H\n0.982602 0.278236 0.748295 H\n0.982602 0.721764 0.751705 H\n0.518015 0.887882 0.201430 H\n0.518015 0.112118 0.298570 H\n0.981985 0.612118 0.201430 H\n0.981985 0.387882 0.298570 H\n0.481985 0.112118 0.798570 H\n0.481985 0.887882 0.701430 H\n0.018015 0.387882 0.798570 H\n0.018015 0.612118 0.701430 H\n0.072188 0.771649 0.924001 H\n0.072188 0.228351 0.575999 H\n0.427812 0.728351 0.924001 H\n0.427812 0.271649 0.575999 H\n0.927812 0.228351 0.075999 H\n0.927812 0.771649 0.424001 H\n0.572188 0.271649 0.075999 H\n0.572188 0.728351 0.424001 H\n0.672702 0.815752 0.233818 H\n0.672702 0.184248 0.266182 H\n0.827298 0.684248 0.233818 H\n0.827298 0.315752 0.266182 H\n0.327298 0.184248 0.766182 H\n0.327298 0.815752 0.733818 H\n0.172702 0.315752 0.766182 H\n0.172702 0.684248 0.733818 H\n0.739901 0.517857 0.168141 H\n0.739901 0.482143 0.331859 H\n0.760099 0.982143 0.168141 H\n0.760099 0.017857 0.331859 H\n0.260099 0.482143 0.831859 H\n0.260099 0.517857 0.668141 H\n0.239901 0.017857 0.831859 H\n0.239901 0.982143 0.668141 H\n0.460783 0.763685 0.128263 H\n0.460783 0.236315 0.371737 H\n0.039217 0.736315 0.128263 H\n0.039217 0.263685 0.371737 H\n0.539217 0.236315 0.871737 H\n0.539217 0.763685 0.628263 H\n0.960783 0.263685 0.871737 H\n0.960783 0.736315 0.628263 H\n0.992228 0.854174 0.025459 H\n0.992228 0.145826 0.474541 H\n0.507772 0.645826 0.025459 H\n0.507772 0.354174 0.474541 H\n0.007772 0.145826 0.974541 H\n0.007772 0.854174 0.525459 H\n0.492228 0.354174 0.974541 H\n0.492228 0.645826 0.525459 H\n0.086593 0.687725 0.993695 H\n0.086593 0.312275 0.506305 H\n0.413407 0.812275 0.993695 H\n0.413407 0.187725 0.506305 H\n0.913407 0.312275 0.006305 H\n0.913407 0.687725 0.493695 H\n0.586593 0.187725 0.006305 H\n0.586593 0.812275 0.493695 H\n0.785150 0.417229 0.111731 H\n0.785150 0.582771 0.388269 H\n0.714850 0.082771 0.111731 H\n0.714850 0.917229 0.388269 H\n0.214850 0.582771 0.888269 H\n0.214850 0.417229 0.611731 H\n0.285150 0.917229 0.888269 H\n0.285150 0.082771 0.611731 H\n0.736690 0.495954 0.116418 C\n0.736690 0.504046 0.383582 C\n0.763310 0.004046 0.116418 C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 Se\n0.759709 0.557412 0.584428 Se\n0.759709 0.442588 0.915572 Se\n0.740291 0.942588 0.584428 Se\n0.740291 0.057412 0.915572 Se\n0.432900 0.500000 0.250000 Se\n0.067100 0.000000 0.250000 Se\n0.567100 0.500000 0.750000 Se\n0.932900 0.000000 0.750000 Se\n0.818904 0.573345 0.076734 N\n0.818904 0.426655 0.423266 N\n0.681096 0.926655 0.076734 N\n0.681096 0.073345 0.423266 N\n0.181096 0.426655 0.923266 N\n0.181096 0.573345 0.576734 N\n0.318904 0.073345 0.923266 N\n0.318904 0.926655 0.576734 N\n0.918486 0.804948 0.001665 N\n0.918486 0.195052 0.498335 N\n0.581514 0.695052 0.001665 N\n0.581514 0.304948 0.498335 N\n0.081514 0.195052 0.998335 N\n0.081514 0.804948 0.501665 N\n0.418486 0.304948 0.998335 N\n0.418486 0.695052 0.501665 N\n0.555928 0.743289 0.154441 N\n0.555928 0.256711 0.345559 N\n0.944072 0.756711 0.154441 N\n0.944072 0.243289 0.345559 N\n0.444072 0.256711 0.845559 N\n0.444072 0.743289 0.654441 N\n0.055928 0.243289 0.845559 N\n0.055928 0.756711 0.654441 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.8160600412037715,
"density_atomic": 0.08252968012019261,
"volume": 2326.435770990262,
"volume_molar": 7.296939417709626,
"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
"formula_anonymous": "AB5C6D6E30",
"energy": -991.43551441,
"energy_per_atom": -5.163726637552084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -973.33151441,
"band_gap": 0.8027,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
},
{
"id": "mp-1205136",
"created_at": "2022-09-04T14:46:13.794194Z",
"structure_string": "Mn2 H60 C12 Se8 N12\n1.0\n6.143664 6.274576 0.000000\n-6.143664 6.274576 0.000000\n0.000000 3.944304 13.782452\nMn H C Se N\n2 60 12 8 12\ndirect\n0.334712 0.665288 0.750000 Mn\n0.665288 0.334712 0.250000 Mn\n0.482694 0.387933 0.825414 H\n0.612067 0.517306 0.674586 H\n0.517306 0.612067 0.174586 H\n0.387933 0.482694 0.325414 H\n0.425943 0.482569 0.911363 H\n0.517431 0.574057 0.588637 H\n0.574057 0.517431 0.088637 H\n0.482569 0.425943 0.411363 H\n0.150394 0.371214 0.915889 H\n0.628786 0.849606 0.584111 H\n0.849606 0.628786 0.084111 H\n0.371214 0.150394 0.415889 H\n0.286361 0.253844 0.973435 H\n0.746156 0.713639 0.526565 H\n0.713639 0.746156 0.026565 H\n0.253844 0.286361 0.473435 H\n0.265181 0.237934 0.854641 H\n0.762066 0.734819 0.645359 H\n0.734819 0.762066 0.145359 H\n0.237934 0.265181 0.354641 H\n0.090079 0.467764 0.743188 H\n0.532236 0.909921 0.756812 H\n0.909921 0.532236 0.256812 H\n0.467764 0.090079 0.243188 H\n0.258120 0.395992 0.698851 H\n0.604008 0.741880 0.801149 H\n0.741880 0.604008 0.301149 H\n0.395992 0.258120 0.198851 H\n0.091781 0.433874 0.580590 H\n0.566126 0.908219 0.919410 H\n0.908219 0.566126 0.419410 H\n0.433874 0.091781 0.080590 H\n0.262435 0.555038 0.540156 H\n0.444962 0.737565 0.959844 H\n0.737565 0.444962 0.459844 H\n0.555038 0.262435 0.040156 H\n0.082820 0.633131 0.588243 H\n0.366869 0.917180 0.911757 H\n0.917180 0.366869 0.411757 H\n0.633131 0.082820 0.088243 H\n0.047000 0.619559 0.878291 H\n0.380441 0.953000 0.621709 H\n0.953000 0.380441 0.121709 H\n0.619559 0.047000 0.378291 H\n0.175880 0.660993 0.938485 H\n0.339007 0.824120 0.561515 H\n0.824120 0.339007 0.061515 H\n0.660993 0.175880 0.438485 H\n0.154510 0.945147 0.846841 H\n0.054853 0.845490 0.653159 H\n0.845490 0.054853 0.153159 H\n0.945147 0.154510 0.346841 H\n0.978062 0.869820 0.830650 H\n0.130180 0.021938 0.669350 H\n0.021938 0.130180 0.169350 H\n0.869820 0.978062 0.330650 H\n0.009871 0.865919 0.949912 H\n0.134081 0.990129 0.550088 H\n0.990129 0.134081 0.050088 H\n0.865919 0.009871 0.449912 H\n0.155449 0.529949 0.595560 C\n0.470051 0.844551 0.904440 C\n0.844551 0.470051 0.404440 C\n0.529949 0.155449 0.095560 C\n0.065843 0.852609 0.876401 C\n0.147391 0.934157 0.623599 C\n0.934157 0.147391 0.123599 C\n0.852609 0.065843 0.376401 C\n0.265676 0.319713 0.903492 C\n0.680287 0.734324 0.596508 C\n0.734324 0.680287 0.096508 C\n0.319713 0.265676 0.403492 C\n0.801720 0.485373 0.860611 Se\n0.514627 0.198280 0.639389 Se\n0.198280 0.514627 0.139389 Se\n0.485373 0.801720 0.360611 Se\n0.789815 0.228556 0.830608 Se\n0.771444 0.210185 0.669392 Se\n0.210185 0.771444 0.169392 Se\n0.228556 0.789815 0.330608 Se\n0.192399 0.494801 0.693584 N\n0.505199 0.807601 0.806416 N\n0.807601 0.505199 0.306416 N\n0.494801 0.192399 0.193584 N\n0.135244 0.697847 0.875267 N\n0.302153 0.864756 0.624733 N\n0.864756 0.302153 0.124733 N\n0.697847 0.135244 0.375267 N\n0.387335 0.440376 0.858196 N\n0.559624 0.612665 0.641804 N\n0.612665 0.559624 0.141804 N\n0.440376 0.387335 0.358196 N\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.741245556532162,
"density_atomic": 0.08846256534092241,
"volume": 1062.5963608192583,
"volume_molar": 6.807558357358854,
"formula_full": "Mn2 H60 C12 Se8 N12",
"formula_reduced": "MnH30C6(Se2N3)2",
"formula_anonymous": "AB4C6D6E30",
"energy": -487.58789466,
"energy_per_atom": -5.187105262340426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.47989466,
"band_gap": 1.1282,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.972000Z",
"spacegroup": 15
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1194998",
"created_at": "2022-09-04T14:40:33.594891Z",
"structure_string": "Mn2 H16 N4 O4 F8\n1.0\n-0.093428 0.000000 -5.779731\n0.000000 -6.029948 0.000000\n-8.560561 0.000000 0.460154\nMn H N O F\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.025710 0.670874 0.274402 H\n0.474290 0.170874 0.725598 H\n0.974290 0.329126 0.725598 H\n0.525710 0.829126 0.274402 H\n0.862418 0.454198 0.331810 H\n0.637582 0.954198 0.668190 H\n0.137582 0.545802 0.668190 H\n0.362418 0.045802 0.331810 H\n0.044290 0.418277 0.179718 H\n0.455710 0.918277 0.820282 H\n0.955710 0.581723 0.820282 H\n0.544290 0.081723 0.179718 H\n0.344947 0.474583 0.343371 H\n0.155053 0.974583 0.656629 H\n0.655053 0.525417 0.656629 H\n0.844947 0.025417 0.343371 H\n0.020526 0.496076 0.287406 N\n0.479474 0.996076 0.712594 N\n0.979474 0.503924 0.712594 N\n0.520526 0.003924 0.287406 N\n0.197245 0.423016 0.395590 O\n0.302755 0.923016 0.604410 O\n0.802755 0.576984 0.604410 O\n0.697245 0.076984 0.395590 O\n0.531394 0.565630 0.247546 F\n0.968606 0.065630 0.752454 F\n0.468606 0.434370 0.752454 F\n0.031394 0.934370 0.247546 F\n0.295323 0.792911 0.963170 F\n0.204677 0.292911 0.036830 F\n0.704677 0.207089 0.036830 F\n0.795323 0.707089 0.963170 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-Mn-N-O",
"density": 2.213337570615236,
"density_atomic": 0.11386186752329015,
"volume": 298.6074331957131,
"volume_molar": 5.2889882196672975,
"formula_full": "Mn2 H16 N4 O4 F8",
"formula_reduced": "MnH8N2(OF2)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -186.64047756,
"energy_per_atom": -5.489425810588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.41647756,
"band_gap": 3.4884,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.209000Z",
"spacegroup": 14
},
{
"id": "mp-561026",
"created_at": "2022-09-04T14:46:25.465042Z",
"structure_string": "Mn4 H40 S8 N16 O32\n1.0\n5.321414 0.007897 -1.363601\n4.263967 5.941830 13.457133\n2.085647 -11.660804 0.470325\nMn H S N O\n4 40 8 16 32\ndirect\n0.999463 0.000021 0.499987 Mn\n0.499622 0.499927 0.749884 Mn\n0.000815 0.999994 0.999862 Mn\n0.499738 0.500018 0.250227 Mn\n0.366088 0.406937 0.478237 H\n0.366125 0.406945 0.978246 H\n0.865759 0.906736 0.728236 H\n0.865740 0.906730 0.228220 H\n0.134254 0.093271 0.271800 H\n0.134294 0.093297 0.771818 H\n0.633951 0.593074 0.521765 H\n0.633889 0.593075 0.021797 H\n0.211629 0.353762 0.570836 H\n0.211610 0.353774 0.070818 H\n0.711296 0.853648 0.820965 H\n0.711312 0.853654 0.320964 H\n0.288711 0.146342 0.179076 H\n0.288731 0.146363 0.679076 H\n0.788383 0.646252 0.429158 H\n0.788333 0.646233 0.929175 H\n0.765190 0.138547 0.219011 H\n0.765196 0.138571 0.719064 H\n0.264841 0.638628 0.468926 H\n0.264873 0.638620 0.968933 H\n0.735132 0.361383 0.531080 H\n0.735121 0.361387 0.031101 H\n0.234862 0.861459 0.780990 H\n0.234828 0.861484 0.281015 H\n0.574572 0.309498 0.616308 H\n0.574600 0.309473 0.116274 H\n0.074875 0.809686 0.866528 H\n0.074874 0.809691 0.366517 H\n0.925177 0.190339 0.133527 H\n0.925167 0.190348 0.633541 H\n0.425433 0.690458 0.383636 H\n0.425419 0.690506 0.883720 H\n0.420216 0.290098 0.446187 H\n0.420187 0.290116 0.946199 H\n0.920021 0.789935 0.696485 H\n0.920045 0.789919 0.196506 H\n0.079993 0.210083 0.303532 H\n0.080032 0.210104 0.803541 H\n0.579780 0.709902 0.553796 H\n0.579765 0.709898 0.053815 H\n0.976338 0.388079 0.315735 S\n0.976464 0.388133 0.815818 S\n0.475086 0.888020 0.566343 S\n0.475290 0.888006 0.066335 S\n0.524781 0.112011 0.433672 S\n0.525020 0.111991 0.933677 S\n0.023429 0.611822 0.684101 S\n0.023550 0.611909 0.184251 S\n0.931790 0.132594 0.160788 N\n0.931775 0.132617 0.660827 N\n0.431533 0.632698 0.410875 N\n0.431535 0.632698 0.910862 N\n0.568447 0.367285 0.589124 N\n0.568445 0.367289 0.089152 N\n0.068280 0.867399 0.839208 N\n0.068240 0.867424 0.339234 N\n0.120651 0.146199 0.235269 N\n0.120668 0.146219 0.735277 N\n0.620254 0.646114 0.485420 N\n0.620225 0.646105 0.985437 N\n0.379742 0.353888 0.514565 N\n0.379755 0.353901 0.014583 N\n0.879373 0.853797 0.764760 N\n0.879357 0.853806 0.264765 N\n0.772056 0.055206 0.394148 O\n0.772246 0.055152 0.894231 O\n0.269429 0.554225 0.644256 O\n0.269380 0.554194 0.144290 O\n0.730536 0.445805 0.355747 O\n0.730532 0.445765 0.855727 O\n0.227837 0.944804 0.605715 O\n0.228028 0.944863 0.105860 O\n0.322518 0.051103 0.411546 O\n0.322666 0.051095 0.911378 O\n0.820261 0.551297 0.661526 O\n0.819985 0.551551 0.161704 O\n0.179844 0.448477 0.338326 O\n0.179873 0.448558 0.838365 O\n0.677311 0.948962 0.588596 O\n0.677745 0.948841 0.088417 O\n0.492910 0.166187 0.563369 O\n0.492910 0.166183 0.063390 O\n0.992059 0.665889 0.813899 O\n0.992566 0.665909 0.314080 O\n0.007306 0.334112 0.185899 O\n0.007825 0.334131 0.686006 O\n0.507210 0.833818 0.436643 O\n0.507076 0.833817 0.936634 O\n0.518122 0.176059 0.360136 O\n0.518310 0.176009 0.860081 O\n0.018142 0.676291 0.611025 O\n0.018328 0.676497 0.111326 O\n0.981581 0.323501 0.388666 O\n0.981892 0.323587 0.888778 O\n0.481805 0.823993 0.639921 O\n0.481737 0.823932 0.139862 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.225163116424196,
"density_atomic": 0.10697280433678336,
"volume": 934.8170370963556,
"volume_molar": 5.629599782240396,
"formula_full": "Mn4 H40 S8 N16 O32",
"formula_reduced": "MnH10S2(NO2)4",
"formula_anonymous": "AB2C4D8E10",
"energy": -609.51344595,
"energy_per_atom": -6.0951344595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.08144595,
"band_gap": 4.367800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0024547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.692000Z",
"spacegroup": 2
},
{
"id": "mp-759076",
"created_at": "2022-09-04T14:46:59.839697Z",
"structure_string": "Mn8 H32 S12 N8 O48\n1.0\n10.315002 0.000000 0.000000\n0.000000 10.315002 0.000000\n0.000000 0.000000 10.315002\nMn H S N O\n8 32 12 8 48\ndirect\n0.583431 0.416569 0.916569 Mn\n0.656480 0.843520 0.156480 Mn\n0.843520 0.156480 0.656480 Mn\n0.916569 0.583431 0.416569 Mn\n0.083431 0.083431 0.083431 Mn\n0.156480 0.656480 0.843520 Mn\n0.343520 0.343520 0.343520 Mn\n0.416569 0.916569 0.583431 Mn\n0.508666 0.508666 0.508666 H\n0.524316 0.576344 0.657254 H\n0.576344 0.657254 0.524316 H\n0.657254 0.524316 0.576344 H\n0.644286 0.144286 0.355714 H\n0.657121 0.213569 0.209708 H\n0.713569 0.290292 0.342879 H\n0.709708 0.842879 0.786431 H\n0.790292 0.157121 0.286431 H\n0.786431 0.709708 0.842879 H\n0.842879 0.786431 0.709708 H\n0.855714 0.855714 0.855714 H\n0.842746 0.475684 0.076344 H\n0.923656 0.342746 0.024316 H\n0.975684 0.423656 0.157254 H\n0.991334 0.491334 0.008666 H\n0.008666 0.991334 0.491334 H\n0.024316 0.923656 0.342746 H\n0.076344 0.842746 0.475684 H\n0.157254 0.975684 0.423656 H\n0.144286 0.355714 0.644286 H\n0.157121 0.286431 0.790292 H\n0.213569 0.209708 0.657121 H\n0.209708 0.657121 0.213569 H\n0.290292 0.342879 0.713569 H\n0.286431 0.790292 0.157121 H\n0.342879 0.713569 0.290292 H\n0.355714 0.644286 0.144286 H\n0.342746 0.024316 0.923656 H\n0.423656 0.157254 0.975684 H\n0.475684 0.076344 0.842746 H\n0.491334 0.008666 0.991334 H\n0.531039 0.236465 0.625363 S\n0.625363 0.531039 0.236465 S\n0.736465 0.874637 0.468961 S\n0.763535 0.125363 0.968961 S\n0.874637 0.468961 0.736465 S\n0.968961 0.763535 0.125363 S\n0.031039 0.263535 0.374637 S\n0.125363 0.968961 0.763535 S\n0.236465 0.625363 0.531039 S\n0.263535 0.374637 0.031039 S\n0.374637 0.031039 0.263535 S\n0.468961 0.736465 0.874637 S\n0.566298 0.566298 0.566298 N\n0.701642 0.201642 0.298358 N\n0.798358 0.798358 0.798358 N\n0.933702 0.433702 0.066298 N\n0.066298 0.933702 0.433702 N\n0.201642 0.298358 0.701642 N\n0.298358 0.701642 0.201642 N\n0.433702 0.066298 0.933702 N\n0.500374 0.598379 0.845897 O\n0.508797 0.313674 0.745519 O\n0.522951 0.444318 0.288281 O\n0.555682 0.788281 0.977049 O\n0.581309 0.668238 0.248409 O\n0.598379 0.845897 0.500374 O\n0.654103 0.499626 0.098379 O\n0.668238 0.248409 0.581309 O\n0.686326 0.245519 0.991203 O\n0.711719 0.022951 0.055682 O\n0.745519 0.508797 0.313674 O\n0.748409 0.918691 0.331762 O\n0.751591 0.081309 0.831762 O\n0.754481 0.491203 0.813674 O\n0.788281 0.977049 0.555682 O\n0.813674 0.754481 0.491203 O\n0.831762 0.751591 0.081309 O\n0.845897 0.500374 0.598379 O\n0.901621 0.154103 0.000374 O\n0.918691 0.331762 0.748409 O\n0.944318 0.211719 0.477049 O\n0.977049 0.555682 0.788281 O\n0.991203 0.686326 0.245519 O\n0.999626 0.401621 0.345897 O\n0.000374 0.901621 0.154103 O\n0.008797 0.186326 0.254481 O\n0.022951 0.055682 0.711719 O\n0.055682 0.711719 0.022951 O\n0.081309 0.831762 0.751591 O\n0.098379 0.654103 0.499626 O\n0.154103 0.000374 0.901621 O\n0.168238 0.251591 0.418691 O\n0.186326 0.254481 0.008797 O\n0.211719 0.477049 0.944318 O\n0.245519 0.991203 0.686326 O\n0.248409 0.581309 0.668238 O\n0.251591 0.418691 0.168238 O\n0.254481 0.008797 0.186326 O\n0.288281 0.522951 0.444318 O\n0.313674 0.745519 0.508797 O\n0.331762 0.748409 0.918691 O\n0.345897 0.999626 0.401621 O\n0.401621 0.345897 0.999626 O\n0.418691 0.168238 0.251591 O\n0.444318 0.288281 0.522951 O\n0.477049 0.944318 0.211719 O\n0.491203 0.813674 0.754481 O\n0.499626 0.098379 0.654103 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.6274336122047157,
"density_atomic": 0.09840469190271281,
"volume": 1097.5086442704737,
"volume_molar": 6.11976994547552,
"formula_full": "Mn8 H32 S12 N8 O48",
"formula_reduced": "Mn2H8S3(NO6)2",
"formula_anonymous": "A2B2C3D8E12",
"energy": -699.0022764199999,
"energy_per_atom": -6.472243300185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.79427642,
"band_gap": 4.3865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.892000Z",
"spacegroup": 198
},
{
"id": "mp-831268",
"created_at": "2022-09-04T14:42:26.505094Z",
"structure_string": "Mn2 H24 S4 N4 O20\n1.0\n5.441139 0.000000 0.000000\n0.000000 6.252487 0.000000\n0.000000 0.660066 15.508780\nMn H S N O\n2 24 4 4 20\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.392560 0.863334 0.787245 H\n0.780455 0.798387 0.627603 H\n0.107440 0.863334 0.287245 H\n0.719545 0.798387 0.127603 H\n0.934833 0.783970 0.541241 H\n0.565167 0.783970 0.041241 H\n0.303212 0.686533 0.933143 H\n0.196788 0.686533 0.433143 H\n0.417960 0.596900 0.783624 H\n0.284437 0.601520 0.529014 H\n0.082040 0.596900 0.283624 H\n0.215563 0.601520 0.029014 H\n0.784437 0.398480 0.970986 H\n0.917960 0.403100 0.716376 H\n0.715563 0.398480 0.470986 H\n0.582040 0.403100 0.216376 H\n0.803212 0.313467 0.566857 H\n0.696788 0.313467 0.066857 H\n0.434833 0.216030 0.958759 H\n0.065167 0.216030 0.458759 H\n0.280455 0.201613 0.872397 H\n0.892560 0.136666 0.712755 H\n0.219545 0.201613 0.372397 H\n0.607440 0.136666 0.212755 H\n0.766095 0.745956 0.825913 S\n0.733905 0.745956 0.325913 S\n0.266095 0.254044 0.674087 S\n0.233905 0.254044 0.174087 S\n0.458356 0.727577 0.819302 N\n0.041644 0.727577 0.319302 N\n0.958356 0.272423 0.680698 N\n0.541644 0.272423 0.180698 N\n0.808127 0.932697 0.879475 O\n0.691873 0.932697 0.379475 O\n0.869016 0.785403 0.738806 O\n0.765439 0.793556 0.564305 O\n0.630984 0.785403 0.238806 O\n0.734561 0.793556 0.064305 O\n0.267780 0.727989 0.993160 O\n0.232220 0.727989 0.493160 O\n0.843937 0.541505 0.865648 O\n0.656063 0.541505 0.365648 O\n0.343937 0.458495 0.634352 O\n0.156063 0.458495 0.134352 O\n0.767780 0.272011 0.506840 O\n0.732220 0.272011 0.006840 O\n0.265439 0.206444 0.935695 O\n0.369016 0.214597 0.761194 O\n0.234561 0.206444 0.435695 O\n0.130984 0.214597 0.261194 O\n0.308127 0.067303 0.620525 O\n0.191873 0.067303 0.120525 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.009009035074896,
"density_atomic": 0.10234662043045227,
"volume": 527.618789686316,
"volume_molar": 5.884064109466353,
"formula_full": "Mn2 H24 S4 N4 O20",
"formula_reduced": "MnH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -318.0194101,
"energy_per_atom": -5.889248335185186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.4994101,
"band_gap": 2.5769,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.752000Z",
"spacegroup": 14
},
{
"id": "mp-1210871",
"created_at": "2022-09-04T14:40:57.757464Z",
"structure_string": "Mn2 H40 S4 N4 O28\n1.0\n-6.122295 0.000000 1.819045\n0.038286 0.000000 -9.351198\n0.000000 -12.655143 0.000000\nMn H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.562330 0.770826 0.602539 H\n0.437670 0.229174 0.397461 H\n0.437670 0.729174 0.102539 H\n0.562330 0.270826 0.897461 H\n0.127912 0.831868 0.579897 H\n0.872088 0.168132 0.420103 H\n0.872088 0.668132 0.079897 H\n0.127912 0.331868 0.920103 H\n0.846018 0.901051 0.936242 H\n0.153982 0.098949 0.063758 H\n0.153982 0.598949 0.436242 H\n0.846018 0.401051 0.563758 H\n0.952950 0.569362 0.177143 H\n0.047050 0.430638 0.822857 H\n0.047050 0.930638 0.677143 H\n0.952950 0.069362 0.322857 H\n0.832559 0.521814 0.648913 H\n0.167441 0.478186 0.351087 H\n0.167441 0.978186 0.148913 H\n0.832559 0.021814 0.851087 H\n0.404544 0.738546 0.879871 H\n0.595456 0.261454 0.120129 H\n0.595456 0.761454 0.379871 H\n0.404544 0.238546 0.620129 H\n0.823504 0.733329 0.411691 H\n0.176496 0.266671 0.588309 H\n0.176496 0.766671 0.911691 H\n0.823504 0.233329 0.088309 H\n0.887467 0.727572 0.207585 H\n0.112533 0.272428 0.792415 H\n0.112533 0.772428 0.707585 H\n0.887467 0.227572 0.292415 H\n0.309214 0.930310 0.669502 H\n0.690786 0.069690 0.330498 H\n0.690786 0.569690 0.169502 H\n0.309214 0.430310 0.830498 H\n0.510012 0.647355 0.692537 H\n0.489988 0.352645 0.307463 H\n0.489988 0.852645 0.192537 H\n0.510012 0.147355 0.807463 H\n0.765671 0.586099 0.868872 S\n0.234329 0.413901 0.131128 S\n0.234329 0.913901 0.368872 S\n0.765671 0.086099 0.631128 S\n0.851138 0.634892 0.158900 N\n0.148862 0.365108 0.841100 N\n0.148862 0.865108 0.658900 N\n0.851138 0.134892 0.341100 N\n0.716896 0.946564 0.569507 O\n0.283104 0.053436 0.430493 O\n0.283104 0.553436 0.069507 O\n0.716896 0.446564 0.930493 O\n0.806824 0.995237 0.926779 O\n0.193176 0.004763 0.073221 O\n0.193176 0.504763 0.426779 O\n0.806824 0.495237 0.573221 O\n0.915586 0.578989 0.778165 O\n0.084414 0.421011 0.221835 O\n0.084414 0.921011 0.278165 O\n0.915586 0.078989 0.721835 O\n0.472481 0.666922 0.619062 O\n0.527519 0.333078 0.380938 O\n0.527519 0.833078 0.119062 O\n0.472481 0.166922 0.880938 O\n0.882419 0.715682 0.937698 O\n0.117581 0.284318 0.062302 O\n0.117581 0.784318 0.437698 O\n0.882419 0.215682 0.562302 O\n0.558544 0.610396 0.826461 O\n0.441456 0.389604 0.173540 O\n0.441456 0.889604 0.326460 O\n0.558544 0.110396 0.673539 O\n0.331051 0.816467 0.892855 O\n0.668949 0.183533 0.107145 O\n0.668949 0.683533 0.392855 O\n0.331051 0.316467 0.607145 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 1.7955328600572444,
"density_atomic": 0.10778905623647954,
"volume": 723.6356150004225,
"volume_molar": 5.58696863138681,
"formula_full": "Mn2 H40 S4 N4 O28",
"formula_reduced": "MnH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -445.7476198400001,
"energy_per_atom": -5.714713074871796,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.73161984,
"band_gap": 4.0467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.066000Z",
"spacegroup": 14
},
{
"id": "mp-1196995",
"created_at": "2022-09-04T14:44:04.091399Z",
"structure_string": "Mn4 H16 S4 N8 O16\n1.0\n6.698796 0.000000 0.000000\n0.000000 7.997792 0.000000\n0.000000 0.000000 9.189764\nMn H S N O\n4 16 4 8 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.303767 0.376059 0.676457 H\n0.196233 0.123941 0.676457 H\n0.803767 0.623941 0.823543 H\n0.696233 0.876059 0.823543 H\n0.696233 0.623941 0.323543 H\n0.803767 0.876059 0.323543 H\n0.196233 0.376059 0.176457 H\n0.303767 0.123941 0.176457 H\n0.380876 0.366114 0.506916 H\n0.119124 0.133886 0.506916 H\n0.880876 0.633886 0.993084 H\n0.619124 0.866114 0.993084 H\n0.619124 0.633886 0.493084 H\n0.880876 0.866114 0.493084 H\n0.119124 0.366114 0.006916 H\n0.380876 0.133886 0.006916 H\n0.750000 0.250000 0.759672 S\n0.250000 0.750000 0.740328 S\n0.250000 0.750000 0.240328 S\n0.750000 0.250000 0.259672 S\n0.261418 0.341021 0.573237 N\n0.238582 0.158979 0.573237 N\n0.761418 0.658979 0.926763 N\n0.738582 0.841021 0.926763 N\n0.738582 0.658979 0.426763 N\n0.761418 0.841021 0.426763 N\n0.238582 0.341021 0.073237 N\n0.261418 0.158979 0.073237 N\n0.926700 0.208308 0.852018 O\n0.573300 0.291692 0.852018 O\n0.426700 0.791692 0.647982 O\n0.073300 0.708308 0.647982 O\n0.073300 0.791692 0.147982 O\n0.426700 0.708308 0.147982 O\n0.573300 0.208308 0.352018 O\n0.926700 0.291692 0.352018 O\n0.799593 0.398267 0.668351 O\n0.700407 0.101733 0.668351 O\n0.299594 0.601733 0.831649 O\n0.200406 0.898267 0.831649 O\n0.200406 0.601733 0.331649 O\n0.299594 0.898267 0.331649 O\n0.700407 0.398267 0.168351 O\n0.799593 0.101733 0.168351 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.4694353060355714,
"density_atomic": 0.09749223380977731,
"volume": 492.3469093308043,
"volume_molar": 6.17704664737721,
"formula_full": "Mn4 H16 S4 N8 O16",
"formula_reduced": "MnH4S(NO2)2",
"formula_anonymous": "ABC2D4E4",
"energy": -309.97576939000004,
"energy_per_atom": -6.457828528958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.42376939,
"band_gap": 3.58,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0009587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.537000Z",
"spacegroup": 56
}
]
}