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=-nsites&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=78",
"results": [
{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zn",
"density": 4.38616560011278,
"density_atomic": 0.0822466527591464,
"volume": 1896.733724311373,
"volume_molar": 7.322049661565463,
"formula_full": "Zn28 Cd8 P24 O96",
"formula_reduced": "Zn7Cd2(PO4)6",
"formula_anonymous": "A2B6C7D24",
"energy": -1009.74725987,
"energy_per_atom": -6.472738845320513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.79525987,
"band_gap": 3.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.055000Z",
"spacegroup": 1
},
{
"id": "mp-680761",
"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.909408974334761,
"density_atomic": 0.07290680454908186,
"volume": 2139.717972346171,
"volume_molar": 8.260053087288735,
"formula_full": "Cd36 P24 O96",
"formula_reduced": "Cd3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -989.49604205,
"energy_per_atom": -6.342923346474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.54404205,
"band_gap": 2.6444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.133000Z",
"spacegroup": 14
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-683967",
"created_at": "2022-09-04T14:44:59.440607Z",
"structure_string": "Cd28 Te28 Cl32 O68\n1.0\n6.811308 0.000000 0.000000\n0.000000 14.796595 0.000000\n0.000000 0.000000 28.555541\nCd Te Cl O\n28 28 32 68\ndirect\n0.389106 0.410107 0.082258 Cd\n0.094773 0.889341 0.149492 Cd\n0.103728 0.926938 0.010010 Cd\n0.362566 0.078106 0.308115 Cd\n0.362566 0.421894 0.808115 Cd\n0.096232 0.901351 0.733896 Cd\n0.903768 0.098649 0.233896 Cd\n0.903768 0.401351 0.733896 Cd\n0.382763 0.073893 0.444663 Cd\n0.905227 0.110659 0.649492 Cd\n0.637434 0.921894 0.808115 Cd\n0.896272 0.426938 0.010010 Cd\n0.610894 0.910107 0.082258 Cd\n0.863421 0.433382 0.870991 Cd\n0.103728 0.573062 0.510010 Cd\n0.637434 0.578106 0.308115 Cd\n0.617237 0.573893 0.444663 Cd\n0.863421 0.066618 0.370991 Cd\n0.382763 0.426107 0.944663 Cd\n0.896272 0.073062 0.510010 Cd\n0.389106 0.089893 0.582258 Cd\n0.094773 0.610659 0.649492 Cd\n0.617237 0.926107 0.944663 Cd\n0.136579 0.933382 0.870991 Cd\n0.136579 0.566618 0.370991 Cd\n0.096232 0.598649 0.233896 Cd\n0.905227 0.389341 0.149492 Cd\n0.610894 0.589893 0.582258 Cd\n0.041027 0.881238 0.433802 Te\n0.026346 0.604458 0.785216 Te\n0.424398 0.407079 0.235415 Te\n0.578042 0.888598 0.518597 Te\n0.958973 0.118762 0.933802 Te\n0.973654 0.395542 0.285216 Te\n0.575602 0.907079 0.235415 Te\n0.964201 0.095608 0.099199 Te\n0.958973 0.381238 0.433802 Te\n0.428155 0.081318 0.151842 Te\n0.421958 0.111402 0.018597 Te\n0.421958 0.388598 0.518597 Te\n0.489758 0.380432 0.381420 Te\n0.026346 0.895542 0.285216 Te\n0.973654 0.104458 0.785216 Te\n0.571845 0.581318 0.151842 Te\n0.571845 0.918682 0.651842 Te\n0.489758 0.119568 0.881420 Te\n0.510242 0.880432 0.381420 Te\n0.035799 0.904392 0.599199 Te\n0.035799 0.595608 0.099199 Te\n0.041027 0.618762 0.933802 Te\n0.510242 0.619568 0.881420 Te\n0.575602 0.592921 0.735415 Te\n0.578042 0.611402 0.018597 Te\n0.964201 0.404392 0.599199 Te\n0.428155 0.418682 0.651842 Te\n0.424398 0.092921 0.735415 Te\n0.214005 0.312993 0.006727 Cl\n0.216311 0.307260 0.749331 Cl\n0.785995 0.812993 0.006727 Cl\n0.221264 0.296063 0.135592 Cl\n0.718250 0.189967 0.567507 Cl\n0.262832 0.743943 0.190796 Cl\n0.189331 0.322265 0.879118 Cl\n0.216311 0.192740 0.249331 Cl\n0.737168 0.243943 0.190796 Cl\n0.715908 0.337895 0.941660 Cl\n0.284092 0.837895 0.941660 Cl\n0.783689 0.692740 0.249331 Cl\n0.785995 0.687007 0.506727 Cl\n0.310256 0.677128 0.311932 Cl\n0.281750 0.689967 0.567507 Cl\n0.778736 0.796063 0.135592 Cl\n0.715908 0.162105 0.441660 Cl\n0.221264 0.203937 0.635592 Cl\n0.689744 0.177128 0.311932 Cl\n0.689744 0.322872 0.811932 Cl\n0.810669 0.822265 0.879118 Cl\n0.262832 0.756057 0.690796 Cl\n0.189331 0.177735 0.379118 Cl\n0.810669 0.677735 0.379118 Cl\n0.778736 0.703937 0.635592 Cl\n0.783689 0.807260 0.749331 Cl\n0.310256 0.822872 0.811932 Cl\n0.284092 0.662105 0.441660 Cl\n0.718250 0.310033 0.067507 Cl\n0.281750 0.810033 0.067507 Cl\n0.214005 0.187007 0.506727 Cl\n0.737168 0.256057 0.690796 Cl\n0.500593 0.988328 0.018150 O\n0.212067 0.621776 0.877500 O\n0.837432 0.585434 0.999378 O\n0.531521 0.115675 0.948690 O\n0.967117 0.981322 0.805925 O\n0.398530 0.953534 0.150767 O\n0.961258 0.926523 0.222629 O\n0.787933 0.121776 0.877500 O\n0.398400 0.965580 0.723326 O\n0.051201 0.433143 0.660085 O\n0.398530 0.546466 0.650767 O\n0.162568 0.414566 0.499378 O\n0.499407 0.011672 0.518150 O\n0.279492 0.097065 0.794563 O\n0.492176 0.508459 0.373566 O\n0.948799 0.933143 0.660085 O\n0.499407 0.488328 0.018150 O\n0.657463 0.430374 0.272791 O\n0.967117 0.518678 0.305925 O\n0.957556 0.526496 0.578323 O\n0.342537 0.930374 0.272791 O\n0.601600 0.034420 0.223326 O\n0.601470 0.453534 0.150767 O\n0.342537 0.569626 0.772791 O\n0.910615 0.995079 0.947181 O\n0.664945 0.433051 0.613413 O\n0.910615 0.504921 0.447181 O\n0.948799 0.566857 0.160085 O\n0.038742 0.426523 0.222629 O\n0.601600 0.465580 0.723326 O\n0.492176 0.991541 0.873566 O\n0.042444 0.026496 0.578323 O\n0.507824 0.491541 0.873566 O\n0.507824 0.008459 0.373566 O\n0.468479 0.615675 0.948690 O\n0.720508 0.902935 0.294563 O\n0.657463 0.069626 0.772791 O\n0.335055 0.566949 0.113413 O\n0.664945 0.066949 0.113413 O\n0.601470 0.046466 0.650767 O\n0.089385 0.495079 0.947181 O\n0.038742 0.073477 0.722629 O\n0.162568 0.085434 0.999378 O\n0.787933 0.378224 0.377500 O\n0.398400 0.534420 0.223326 O\n0.212067 0.878224 0.377500 O\n0.828290 0.587374 0.893408 O\n0.289255 0.405864 0.588149 O\n0.171710 0.412626 0.393408 O\n0.710745 0.594136 0.088149 O\n0.335055 0.933051 0.613413 O\n0.531521 0.384325 0.448690 O\n0.279492 0.402935 0.294563 O\n0.468479 0.884325 0.448690 O\n0.051201 0.066857 0.160085 O\n0.042444 0.473504 0.078323 O\n0.720508 0.597065 0.794563 O\n0.289255 0.094136 0.088149 O\n0.032883 0.018678 0.305925 O\n0.837432 0.914566 0.499378 O\n0.828290 0.912626 0.393408 O\n0.500593 0.511672 0.518150 O\n0.961258 0.573477 0.722629 O\n0.032883 0.481322 0.805925 O\n0.710745 0.905864 0.588149 O\n0.171710 0.087374 0.893408 O\n0.089385 0.004921 0.447181 O\n0.957556 0.973504 0.078323 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 5.159862516174298,
"density_atomic": 0.05420531842015546,
"volume": 2877.9463814014543,
"volume_molar": 11.109870646495002,
"formula_full": "Cd28 Te28 Cl32 O68",
"formula_reduced": "Cd7Te7Cl8O17",
"formula_anonymous": "A7B7C8D17",
"energy": -746.031705,
"energy_per_atom": -4.7822545192307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.667705,
"band_gap": 3.3398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.438000Z",
"spacegroup": 29
},
{
"id": "mp-1212295",
"created_at": "2022-09-04T14:47:24.750334Z",
"structure_string": "Mn48 Al108\n1.0\n0.000000 -12.406774 0.000000\n-14.743460 0.000000 0.000000\n0.000000 0.000000 -12.486358\nMn Al\n48 108\ndirect\n0.936879 0.874594 0.840825 Mn\n0.063121 0.125406 0.159175 Mn\n0.063121 0.625406 0.340825 Mn\n0.436879 0.125406 0.159175 Mn\n0.936879 0.374594 0.659175 Mn\n0.563121 0.874594 0.840825 Mn\n0.563121 0.374594 0.659175 Mn\n0.436879 0.625406 0.340825 Mn\n0.750000 0.667099 0.655381 Mn\n0.250000 0.332900 0.344619 Mn\n0.250000 0.832901 0.155381 Mn\n0.750000 0.167100 0.844619 Mn\n0.750000 0.457480 0.352771 Mn\n0.250000 0.542520 0.647229 Mn\n0.250000 0.042520 0.852771 Mn\n0.750000 0.957480 0.147229 Mn\n0.750000 0.776361 0.478039 Mn\n0.250000 0.223639 0.521961 Mn\n0.250000 0.723639 0.978039 Mn\n0.750000 0.276361 0.021961 Mn\n0.750000 0.944276 0.754879 Mn\n0.250000 0.055724 0.245121 Mn\n0.250000 0.555724 0.254879 Mn\n0.750000 0.444276 0.745121 Mn\n0.750000 0.946321 0.544045 Mn\n0.250000 0.053679 0.455955 Mn\n0.250000 0.553679 0.044045 Mn\n0.750000 0.446321 0.955955 Mn\n0.750000 0.767025 0.826559 Mn\n0.250000 0.232975 0.173441 Mn\n0.250000 0.732975 0.326559 Mn\n0.750000 0.267025 0.673441 Mn\n0.442572 0.822498 0.650957 Mn\n0.557428 0.177502 0.349043 Mn\n0.557428 0.677502 0.150957 Mn\n0.942572 0.177502 0.349043 Mn\n0.442572 0.322498 0.849043 Mn\n0.057428 0.822498 0.650957 Mn\n0.057428 0.322498 0.849043 Mn\n0.942572 0.677502 0.150957 Mn\n0.938984 0.682367 0.540732 Mn\n0.061016 0.317633 0.459268 Mn\n0.061016 0.817633 0.040732 Mn\n0.438984 0.317633 0.459268 Mn\n0.938984 0.182367 0.959268 Mn\n0.561016 0.682367 0.540732 Mn\n0.561016 0.182367 0.959268 Mn\n0.438984 0.817633 0.040732 Mn\n0.851848 0.817618 0.653152 Al\n0.148152 0.182382 0.346848 Al\n0.148152 0.682382 0.153152 Al\n0.351848 0.182382 0.346848 Al\n0.851848 0.317618 0.846848 Al\n0.648152 0.817618 0.653152 Al\n0.648152 0.317618 0.846848 Al\n0.351848 0.682382 0.153152 Al\n0.750000 0.904253 0.338402 Al\n0.250000 0.095747 0.661598 Al\n0.250000 0.595747 0.838402 Al\n0.750000 0.404253 0.161598 Al\n0.932973 0.978321 0.653949 Al\n0.067027 0.021679 0.346051 Al\n0.067027 0.521679 0.153949 Al\n0.432973 0.021679 0.346051 Al\n0.932973 0.478321 0.846051 Al\n0.567027 0.978321 0.653949 Al\n0.567027 0.478321 0.846051 Al\n0.432973 0.521679 0.153949 Al\n0.932566 0.693946 0.766417 Al\n0.067434 0.306054 0.233583 Al\n0.067434 0.806054 0.266417 Al\n0.432566 0.306054 0.233583 Al\n0.932566 0.193946 0.733583 Al\n0.567434 0.693946 0.766417 Al\n0.567434 0.193946 0.733583 Al\n0.432566 0.806054 0.266417 Al\n0.377121 0.664338 0.663186 Al\n0.622879 0.335662 0.336814 Al\n0.622879 0.835662 0.163186 Al\n0.877121 0.335662 0.336814 Al\n0.377121 0.164338 0.836814 Al\n0.122879 0.664338 0.663186 Al\n0.122879 0.164338 0.836814 Al\n0.877121 0.835662 0.163186 Al\n0.371711 0.947629 0.541079 Al\n0.628289 0.052371 0.458921 Al\n0.628289 0.552371 0.041079 Al\n0.871711 0.052371 0.458921 Al\n0.371711 0.447629 0.958921 Al\n0.128289 0.947629 0.541079 Al\n0.128289 0.447629 0.958921 Al\n0.871711 0.552371 0.041079 Al\n0.377284 0.949033 0.763010 Al\n0.622716 0.050967 0.236990 Al\n0.622716 0.550967 0.263010 Al\n0.877284 0.050967 0.236990 Al\n0.377284 0.449033 0.736990 Al\n0.122716 0.949033 0.763010 Al\n0.122716 0.449033 0.736990 Al\n0.877284 0.550967 0.263010 Al\n0.933741 0.866638 0.469483 Al\n0.066259 0.133362 0.530517 Al\n0.066259 0.633362 0.969483 Al\n0.433741 0.133362 0.530517 Al\n0.933741 0.366638 0.030517 Al\n0.566259 0.866638 0.469483 Al\n0.566259 0.366638 0.030517 Al\n0.433741 0.633362 0.969483 Al\n0.750000 0.897092 0.954156 Al\n0.250000 0.102908 0.045844 Al\n0.250000 0.602908 0.454156 Al\n0.750000 0.397092 0.545844 Al\n0.919493 0.477599 0.449135 Al\n0.080507 0.522401 0.550865 Al\n0.080507 0.022401 0.949135 Al\n0.419493 0.522401 0.550865 Al\n0.919493 0.977599 0.050865 Al\n0.580507 0.477599 0.449135 Al\n0.580507 0.977599 0.050865 Al\n0.419493 0.022401 0.949135 Al\n0.382366 0.777166 0.842755 Al\n0.617634 0.222834 0.157245 Al\n0.617634 0.722834 0.342755 Al\n0.882366 0.222834 0.157245 Al\n0.382366 0.277166 0.657245 Al\n0.117634 0.777166 0.842755 Al\n0.117634 0.277166 0.657245 Al\n0.882366 0.722834 0.342755 Al\n0.750000 0.682175 0.155975 Al\n0.250000 0.317825 0.844025 Al\n0.250000 0.817825 0.655975 Al\n0.750000 0.182175 0.344025 Al\n0.880024 0.740494 0.973081 Al\n0.119976 0.259506 0.026919 Al\n0.119976 0.759506 0.473081 Al\n0.380024 0.259506 0.026919 Al\n0.880024 0.240494 0.526919 Al\n0.619976 0.740494 0.973081 Al\n0.619976 0.240494 0.526919 Al\n0.380024 0.759506 0.473081 Al\n0.750000 0.597415 0.849945 Al\n0.250000 0.402585 0.150055 Al\n0.250000 0.902585 0.349945 Al\n0.750000 0.097415 0.650055 Al\n0.750000 0.603918 0.463823 Al\n0.250000 0.396082 0.536177 Al\n0.250000 0.896082 0.963823 Al\n0.750000 0.103918 0.036177 Al\n0.883154 0.541709 0.648322 Al\n0.116846 0.458291 0.351678 Al\n0.116846 0.958291 0.148322 Al\n0.383154 0.458291 0.351678 Al\n0.883154 0.041709 0.851678 Al\n0.616846 0.541709 0.648322 Al\n0.616846 0.041709 0.851678 Al\n0.383154 0.958291 0.148322 Al\n",
"nsites": 156,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 4.035792086649246,
"density_atomic": 0.06830154516245837,
"volume": 2283.989324530606,
"volume_molar": 8.816990517090149,
"formula_full": "Mn48 Al108",
"formula_reduced": "Mn4Al9",
"formula_anonymous": "A4B9",
"energy": -880.59764651,
"energy_per_atom": -5.644856708397436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.59764651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0580876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.411000Z",
"spacegroup": 62
},
{
"id": "mp-1213393",
"created_at": "2022-09-04T14:48:03.802804Z",
"structure_string": "H54 C36 N66\n1.0\n5.478213 9.176414 0.000000\n-5.478213 9.176414 0.000000\n0.000000 1.114760 16.171506\nH C N\n54 36 66\ndirect\n0.576522 0.020693 0.411633 H\n0.423478 0.979307 0.588367 H\n0.979307 0.423478 0.088367 H\n0.020693 0.576522 0.911633 H\n0.221112 0.211104 0.165816 H\n0.778888 0.788896 0.834184 H\n0.788896 0.778888 0.334184 H\n0.211104 0.221112 0.665816 H\n0.399441 0.601844 0.999283 H\n0.600559 0.398156 0.000717 H\n0.398156 0.600559 0.500717 H\n0.601844 0.399441 0.499283 H\n0.264561 0.959477 0.126580 H\n0.735439 0.040523 0.873420 H\n0.040523 0.735439 0.373420 H\n0.959477 0.264561 0.626580 H\n0.190673 0.004122 0.344569 H\n0.809327 0.995878 0.655431 H\n0.995878 0.809327 0.155431 H\n0.004122 0.190673 0.844569 H\n0.317203 0.055516 0.373520 H\n0.682797 0.944484 0.626480 H\n0.944484 0.682797 0.126480 H\n0.055516 0.317203 0.873520 H\n0.712281 0.019391 0.187387 H\n0.287719 0.980609 0.812613 H\n0.980609 0.287719 0.312613 H\n0.019391 0.712281 0.687387 H\n0.200689 0.841836 0.158538 H\n0.799311 0.158164 0.841462 H\n0.158164 0.799311 0.341462 H\n0.841836 0.200689 0.658538 H\n0.600378 0.204822 0.181510 H\n0.399622 0.795178 0.818490 H\n0.795178 0.399622 0.318490 H\n0.204822 0.600378 0.681510 H\n0.387584 0.143282 0.210379 H\n0.612416 0.856718 0.789621 H\n0.856718 0.612416 0.289621 H\n0.143282 0.387584 0.710379 H\n0.793048 0.883459 0.033106 H\n0.206952 0.116541 0.966894 H\n0.116541 0.206952 0.466894 H\n0.883459 0.793048 0.533106 H\n0.332739 0.784034 0.003922 H\n0.667261 0.215966 0.996078 H\n0.215966 0.667261 0.496078 H\n0.784034 0.332739 0.503922 H\n0.567361 0.432639 0.250000 H\n0.432639 0.567361 0.750000 H\n0.612130 0.992712 0.022136 H\n0.387870 0.007288 0.977864 H\n0.007288 0.387870 0.477864 H\n0.992712 0.612130 0.522136 H\n0.049577 0.048004 0.129523 C\n0.950423 0.951996 0.870477 C\n0.951996 0.950423 0.370477 C\n0.048004 0.049577 0.629523 C\n0.675003 0.781621 0.048462 C\n0.324997 0.218379 0.951538 C\n0.218379 0.324997 0.451538 C\n0.781621 0.675003 0.548462 C\n0.403238 0.860418 0.324076 C\n0.596762 0.139582 0.675924 C\n0.139582 0.596762 0.175924 C\n0.860418 0.403238 0.824076 C\n0.640901 0.717136 0.310499 C\n0.359099 0.282864 0.689501 C\n0.282864 0.359099 0.189501 C\n0.717136 0.640901 0.810499 C\n0.811324 0.135764 0.148028 C\n0.188676 0.864236 0.851972 C\n0.864236 0.188676 0.351972 C\n0.135764 0.811324 0.648028 C\n0.457846 0.230811 0.434854 C\n0.542154 0.769189 0.565146 C\n0.769189 0.542154 0.065146 C\n0.230811 0.457846 0.934854 C\n0.716513 0.098646 0.391811 C\n0.283487 0.901354 0.608189 C\n0.901354 0.283487 0.108189 C\n0.098646 0.716513 0.891811 C\n0.538583 0.675526 0.032843 C\n0.461417 0.324474 0.967157 C\n0.324474 0.461417 0.467157 C\n0.675526 0.538583 0.532843 C\n0.487683 0.638531 0.277301 C\n0.512317 0.361469 0.722699 C\n0.361470 0.512317 0.222699 C\n0.638531 0.487683 0.777301 C\n0.692319 0.899610 0.045202 N\n0.307681 0.100390 0.954798 N\n0.100390 0.307681 0.454798 N\n0.899610 0.692319 0.545202 N\n0.294021 0.985566 0.345739 N\n0.705979 0.014434 0.654261 N\n0.014434 0.705979 0.154261 N\n0.985566 0.294021 0.845739 N\n0.940473 0.018926 0.145589 N\n0.059527 0.981074 0.854411 N\n0.981074 0.059527 0.354411 N\n0.018926 0.940473 0.645589 N\n0.372501 0.760792 0.295777 N\n0.627499 0.239208 0.704223 N\n0.239208 0.627499 0.204223 N\n0.760792 0.372501 0.795777 N\n0.656424 0.790907 0.566425 N\n0.343576 0.209093 0.433575 N\n0.209093 0.343576 0.933575 N\n0.790907 0.656424 0.066425 N\n0.535094 0.845449 0.331213 N\n0.464906 0.154551 0.668787 N\n0.154551 0.464906 0.168787 N\n0.845449 0.535094 0.831213 N\n0.697551 0.118178 0.171070 N\n0.302449 0.881822 0.828930 N\n0.881822 0.302449 0.328930 N\n0.118178 0.697551 0.671070 N\n0.584455 0.111813 0.415138 N\n0.415545 0.888187 0.584862 N\n0.888187 0.415545 0.084862 N\n0.111813 0.584455 0.915138 N\n0.821386 0.962474 0.389144 N\n0.178614 0.037526 0.610856 N\n0.037526 0.178614 0.110856 N\n0.962474 0.821386 0.889144 N\n0.412632 0.685586 0.016753 N\n0.587368 0.314414 0.983247 N\n0.314414 0.587368 0.483247 N\n0.685586 0.412632 0.516753 N\n0.474427 0.525573 0.250000 N\n0.525573 0.474427 0.750000 N\n0.544180 0.799291 0.036031 N\n0.455820 0.200709 0.963969 N\n0.200709 0.455820 0.463969 N\n0.799291 0.544180 0.536031 N\n0.456896 0.350361 0.455568 N\n0.543104 0.649639 0.544432 N\n0.649639 0.543104 0.044432 N\n0.350361 0.456896 0.955568 N\n0.182441 0.936969 0.130115 N\n0.817559 0.063031 0.869885 N\n0.063031 0.817559 0.369885 N\n0.936969 0.182441 0.630115 N\n0.392456 0.375032 0.215373 N\n0.607544 0.624968 0.784627 N\n0.624968 0.607544 0.284627 N\n0.375032 0.392456 0.715373 N\n0.729268 0.214857 0.371773 N\n0.270732 0.785143 0.628227 N\n0.785143 0.270732 0.128227 N\n0.214857 0.729268 0.871773 N\n0.303629 0.224973 0.183076 N\n0.696371 0.775027 0.816924 N\n0.775027 0.696371 0.316924 N\n0.224973 0.303629 0.683076 N\n",
"nsites": 156,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4413271690425729,
"density_atomic": 0.09594718190672469,
"volume": 1625.894548436616,
"volume_molar": 6.276516558719192,
"formula_full": "H54 C36 N66",
"formula_reduced": "H9C6N11",
"formula_anonymous": "A6B9C11",
"energy": -1112.81384793,
"energy_per_atom": -7.133422102115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.98784793,
"band_gap": 3.6852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1895033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.515000Z",
"spacegroup": 15
},
{
"id": "mp-720863",
"created_at": "2022-09-04T14:42:40.507152Z",
"structure_string": "Co4 H76 S12 N20 O44\n1.0\n16.018497 0.000000 0.000000\n0.000000 6.726096 0.000000\n0.000000 1.358474 13.492774\nCo H S N O\n4 76 12 20 44\ndirect\n0.390469 0.480679 0.247493 Co\n0.890469 0.519321 0.252507 Co\n0.609531 0.519321 0.752507 Co\n0.109531 0.480679 0.747493 Co\n0.241580 0.848850 0.918298 H\n0.741580 0.151150 0.581702 H\n0.758420 0.151150 0.081702 H\n0.258420 0.848850 0.418298 H\n0.307109 0.914623 0.833594 H\n0.807109 0.085377 0.666406 H\n0.692891 0.085377 0.166406 H\n0.192891 0.914623 0.333594 H\n0.308974 0.823968 0.258722 H\n0.808974 0.176032 0.241278 H\n0.691026 0.176032 0.741278 H\n0.191026 0.823968 0.758722 H\n0.352683 0.835381 0.147376 H\n0.852683 0.164619 0.352624 H\n0.647317 0.164619 0.852624 H\n0.147317 0.835381 0.647376 H\n0.301236 0.514516 0.092313 H\n0.801236 0.485484 0.407687 H\n0.698764 0.485484 0.907687 H\n0.198764 0.514516 0.592313 H\n0.339208 0.286033 0.103939 H\n0.839208 0.713967 0.396061 H\n0.660792 0.713967 0.896061 H\n0.160792 0.286033 0.603939 H\n0.399335 0.477011 0.059893 H\n0.899335 0.522989 0.440107 H\n0.600665 0.522989 0.940107 H\n0.100665 0.477011 0.559893 H\n0.552237 0.474180 0.242216 H\n0.052237 0.525820 0.257784 H\n0.447763 0.525820 0.757784 H\n0.947763 0.474180 0.742216 H\n0.516335 0.524136 0.128160 H\n0.016335 0.475864 0.371840 H\n0.483665 0.475864 0.871840 H\n0.983665 0.524136 0.628160 H\n0.519850 0.703654 0.203740 H\n0.019850 0.296346 0.296260 H\n0.480150 0.296346 0.796260 H\n0.980150 0.703654 0.703740 H\n0.232613 0.518530 0.286141 H\n0.732613 0.481470 0.213859 H\n0.767387 0.481470 0.713859 H\n0.267387 0.518530 0.786141 H\n0.250978 0.284805 0.264525 H\n0.750978 0.715195 0.235475 H\n0.749022 0.715195 0.735475 H\n0.249022 0.284805 0.764525 H\n0.275162 0.356067 0.374859 H\n0.775162 0.643933 0.125141 H\n0.724838 0.643933 0.625141 H\n0.224838 0.356067 0.874859 H\n0.487671 0.556499 0.387571 H\n0.987671 0.443501 0.112429 H\n0.512329 0.443501 0.612429 H\n0.012329 0.556499 0.887571 H\n0.400879 0.677075 0.397890 H\n0.900879 0.322925 0.102110 H\n0.599121 0.322925 0.602110 H\n0.099121 0.677075 0.897890 H\n0.404927 0.435334 0.435008 H\n0.904927 0.564666 0.064992 H\n0.595073 0.564666 0.564992 H\n0.095073 0.435334 0.935008 H\n0.492445 0.169775 0.280571 H\n0.992445 0.830225 0.219429 H\n0.507555 0.830225 0.719429 H\n0.007555 0.169775 0.780571 H\n0.407271 0.087512 0.232757 H\n0.907271 0.912488 0.267243 H\n0.592729 0.912488 0.767243 H\n0.092729 0.087512 0.732757 H\n0.409213 0.130493 0.350309 H\n0.909213 0.869507 0.149691 H\n0.590787 0.869507 0.649691 H\n0.090787 0.130493 0.850309 H\n0.149285 0.112066 0.096403 S\n0.649285 0.887934 0.403597 S\n0.850715 0.887934 0.903597 S\n0.350715 0.112066 0.596403 S\n0.136879 0.781432 0.100122 S\n0.636879 0.218568 0.399878 S\n0.863121 0.218568 0.899878 S\n0.363121 0.781432 0.600122 S\n0.446807 0.919865 0.970089 S\n0.946807 0.080135 0.529911 S\n0.553193 0.080135 0.029911 S\n0.053193 0.919865 0.470089 S\n0.354192 0.432062 0.111248 N\n0.854192 0.567938 0.388752 N\n0.645808 0.567938 0.888752 N\n0.145808 0.432062 0.611248 N\n0.428915 0.183482 0.280703 N\n0.928915 0.816518 0.219297 N\n0.571085 0.816518 0.719297 N\n0.071085 0.183482 0.780703 N\n0.424252 0.543260 0.380616 N\n0.924252 0.456740 0.119384 N\n0.575748 0.456740 0.619384 N\n0.075748 0.543260 0.880616 N\n0.507810 0.554544 0.200095 N\n0.007810 0.445456 0.299905 N\n0.492190 0.445456 0.799905 N\n0.992190 0.554544 0.700095 N\n0.273731 0.401798 0.300250 N\n0.773731 0.598202 0.199750 N\n0.726269 0.598202 0.699750 N\n0.226269 0.401798 0.800250 N\n0.356087 0.776180 0.217487 O\n0.856087 0.223820 0.282513 O\n0.643913 0.223820 0.782513 O\n0.143913 0.776180 0.717487 O\n0.225922 0.135098 0.154594 O\n0.725922 0.864902 0.345406 O\n0.774078 0.864902 0.845406 O\n0.274078 0.135098 0.654594 O\n0.158279 0.184179 0.990735 O\n0.658279 0.815821 0.509265 O\n0.841721 0.815821 0.009265 O\n0.341721 0.184179 0.490735 O\n0.072973 0.178837 0.142221 O\n0.572973 0.821163 0.357779 O\n0.927027 0.821163 0.857779 O\n0.427027 0.178837 0.642221 O\n0.141814 0.705241 0.206188 O\n0.641814 0.294759 0.293812 O\n0.858186 0.294759 0.793812 O\n0.358186 0.705241 0.706188 O\n0.054362 0.750024 0.056638 O\n0.554362 0.249976 0.443362 O\n0.945638 0.249976 0.943362 O\n0.445638 0.750024 0.556638 O\n0.207202 0.714004 0.041222 O\n0.707202 0.285996 0.458778 O\n0.792798 0.285996 0.958778 O\n0.292798 0.714004 0.541222 O\n0.436715 0.006983 0.867502 O\n0.936715 0.993017 0.632498 O\n0.563285 0.993017 0.132498 O\n0.063285 0.006983 0.367502 O\n0.375671 0.960706 0.034780 O\n0.875671 0.039294 0.465220 O\n0.624329 0.039294 0.965220 O\n0.124329 0.960706 0.534780 O\n0.472428 0.708007 0.979882 O\n0.972428 0.291993 0.520118 O\n0.527572 0.291993 0.020118 O\n0.027572 0.708007 0.479882 O\n0.247391 0.892648 0.847319 O\n0.747391 0.107352 0.652681 O\n0.752609 0.107352 0.152681 O\n0.252609 0.892648 0.347319 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Co",
"H",
"S",
"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 1.9203861276398426,
"density_atomic": 0.10730958773820029,
"volume": 1453.737762748545,
"volume_molar": 5.611931689358476,
"formula_full": "Co4 H76 S12 N20 O44",
"formula_reduced": "CoH19S3N5O11",
"formula_anonymous": "AB3C5D11E19",
"energy": -880.11884443,
"energy_per_atom": -5.641787464294872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.11884443,
"band_gap": 2.5208,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.663000Z",
"spacegroup": 14
},
{
"id": "mp-1194668",
"created_at": "2022-09-04T14:42:16.699664Z",
"structure_string": "Mg12 H48 C48 O48\n1.0\n10.161384 0.000000 0.000000\n0.000000 11.529774 0.000000\n0.000000 11.210348 15.267519\nMg H C O\n12 48 48 48\ndirect\n0.929483 0.380675 0.864366 Mg\n0.570517 0.380675 0.364366 Mg\n0.070517 0.619325 0.135634 Mg\n0.429483 0.619325 0.635634 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.626000 0.437926 0.801950 Mg\n0.874000 0.437926 0.301950 Mg\n0.374000 0.562074 0.198050 Mg\n0.126000 0.562074 0.698050 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.064519 0.791063 0.737104 H\n0.435481 0.791063 0.237104 H\n0.935481 0.208937 0.262896 H\n0.564519 0.208937 0.762896 H\n0.617702 0.536680 0.924744 H\n0.882298 0.536680 0.424744 H\n0.382298 0.463320 0.075256 H\n0.117702 0.463320 0.575256 H\n0.714631 0.016018 0.973385 H\n0.785369 0.016018 0.473385 H\n0.285369 0.983982 0.026615 H\n0.214631 0.983982 0.526615 H\n0.271353 0.487838 0.873390 H\n0.228647 0.487838 0.373390 H\n0.728647 0.512162 0.126610 H\n0.771353 0.512162 0.626610 H\n0.137529 0.228025 0.084997 H\n0.362471 0.228025 0.584997 H\n0.862471 0.771975 0.915003 H\n0.637529 0.771975 0.415003 H\n0.239504 0.247692 0.787792 H\n0.260496 0.247692 0.287792 H\n0.760496 0.752308 0.212208 H\n0.739504 0.752308 0.712208 H\n0.265177 0.779657 0.837900 H\n0.234823 0.779657 0.337900 H\n0.734823 0.220343 0.162100 H\n0.765177 0.220343 0.662100 H\n0.425290 0.871955 0.714665 H\n0.074710 0.871955 0.214665 H\n0.574710 0.128045 0.285335 H\n0.925290 0.128045 0.785335 H\n0.642030 0.967498 0.718340 H\n0.857970 0.967498 0.218340 H\n0.357970 0.032502 0.281660 H\n0.142030 0.032502 0.781660 H\n0.703313 0.966152 0.846433 H\n0.796687 0.966152 0.346433 H\n0.296687 0.033848 0.153567 H\n0.203313 0.033848 0.653567 H\n0.542455 0.874009 0.969185 H\n0.957545 0.874009 0.469185 H\n0.457545 0.125991 0.030815 H\n0.042455 0.125991 0.530815 H\n0.324747 0.784293 0.963242 H\n0.175253 0.784293 0.463242 H\n0.675253 0.215707 0.036758 H\n0.824747 0.215707 0.536758 H\n0.361170 0.821150 0.839078 C\n0.138830 0.821150 0.339078 C\n0.638830 0.178850 0.160922 C\n0.861170 0.178850 0.660922 C\n0.450710 0.872374 0.770489 C\n0.049290 0.872374 0.270489 C\n0.549290 0.127626 0.229511 C\n0.950710 0.127626 0.729511 C\n0.573283 0.925665 0.772696 C\n0.926717 0.925665 0.272696 C\n0.426717 0.074335 0.227304 C\n0.073283 0.074335 0.727304 C\n0.607031 0.926038 0.844196 C\n0.892969 0.926038 0.344196 C\n0.392969 0.073962 0.155804 C\n0.107031 0.073962 0.655804 C\n0.517496 0.874696 0.912887 C\n0.982504 0.874696 0.412887 C\n0.482504 0.125304 0.087113 C\n0.017496 0.125304 0.587113 C\n0.394590 0.823218 0.909941 C\n0.105410 0.823218 0.409941 C\n0.605410 0.176782 0.090059 C\n0.894590 0.176782 0.590059 C\n0.037726 0.683200 0.796276 C\n0.462274 0.683200 0.296276 C\n0.962274 0.316800 0.203724 C\n0.537726 0.316800 0.703724 C\n0.721925 0.505939 0.928204 C\n0.778075 0.505939 0.428204 C\n0.278075 0.494061 0.071796 C\n0.221925 0.494061 0.571796 C\n0.734952 0.132775 0.931653 C\n0.765048 0.132775 0.431653 C\n0.265048 0.867225 0.068347 C\n0.234952 0.867225 0.568347 C\n0.348468 0.498939 0.828420 C\n0.151532 0.498939 0.328420 C\n0.651532 0.501061 0.171580 C\n0.848468 0.501061 0.671580 C\n0.083522 0.222969 0.036319 C\n0.416478 0.222969 0.536319 C\n0.916478 0.777031 0.963681 C\n0.583522 0.777031 0.463681 C\n0.155245 0.229577 0.830482 C\n0.344755 0.229577 0.330482 C\n0.844755 0.770423 0.169518 C\n0.655245 0.770423 0.669518 C\n0.020630 0.584131 0.785267 O\n0.479370 0.584131 0.285267 O\n0.979370 0.415869 0.214733 O\n0.520630 0.415869 0.714733 O\n0.026658 0.666655 0.867514 O\n0.473342 0.666655 0.367514 O\n0.973342 0.333345 0.132486 O\n0.526658 0.333345 0.632486 O\n0.753978 0.466929 0.878969 O\n0.746022 0.466929 0.378969 O\n0.246022 0.533071 0.121031 O\n0.253978 0.533071 0.621031 O\n0.798156 0.511372 0.978025 O\n0.701844 0.511372 0.478025 O\n0.201844 0.488628 0.021975 O\n0.298156 0.488628 0.521975 O\n0.855561 0.169180 0.929851 O\n0.644439 0.169180 0.429851 O\n0.144439 0.830820 0.070149 O\n0.355561 0.830820 0.570149 O\n0.640873 0.217674 0.890790 O\n0.859127 0.217674 0.390790 O\n0.359127 0.782326 0.109210 O\n0.140873 0.782326 0.609210 O\n0.814240 0.441181 0.751608 O\n0.685760 0.441181 0.251608 O\n0.185760 0.558819 0.248392 O\n0.314240 0.558819 0.748392 O\n0.461411 0.452417 0.859239 O\n0.038589 0.452417 0.359239 O\n0.538589 0.547583 0.140761 O\n0.961411 0.547583 0.640761 O\n0.019877 0.337845 0.977457 O\n0.480123 0.337845 0.477457 O\n0.980123 0.662155 0.022543 O\n0.519877 0.662155 0.522543 O\n0.089456 0.109234 0.042121 O\n0.410544 0.109234 0.542121 O\n0.910544 0.890766 0.957879 O\n0.589456 0.890766 0.457879 O\n0.094114 0.343507 0.810001 O\n0.405886 0.343507 0.310001 O\n0.905886 0.656493 0.189999 O\n0.594114 0.656493 0.689999 O\n0.128257 0.103076 0.893152 O\n0.371743 0.103076 0.393152 O\n0.871743 0.896924 0.106848 O\n0.628257 0.896924 0.606848 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.5638124556563113,
"density_atomic": 0.08721325002938846,
"volume": 1788.7190300491302,
"volume_molar": 6.905075499388803,
"formula_full": "Mg12 H48 C48 O48",
"formula_reduced": "MgH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy": -1042.81696343,
"energy_per_atom": -6.684724124551282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1009.84096343,
"band_gap": 4.4273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.851000Z",
"spacegroup": 14
},
{
"id": "mp-765147",
"created_at": "2022-09-04T14:43:55.302039Z",
"structure_string": "Cr8 H84 I28 N24 O12\n1.0\n8.409587 0.000000 0.000000\n0.000000 11.595352 0.000000\n0.000000 0.000000 27.320371\nCr H I N O\n8 84 28 24 12\ndirect\n0.250000 0.765942 0.104787 Cr\n0.250000 0.891574 0.189334 Cr\n0.750000 0.391574 0.310666 Cr\n0.750000 0.265942 0.395213 Cr\n0.250000 0.734058 0.604787 Cr\n0.250000 0.608426 0.689334 Cr\n0.750000 0.108426 0.810666 Cr\n0.750000 0.234058 0.895213 Cr\n0.250000 0.787921 0.006118 H\n0.347806 0.894632 0.033234 H\n0.152194 0.894632 0.033234 H\n0.078406 0.616577 0.051190 H\n0.421594 0.616577 0.051190 H\n0.540129 0.685641 0.089785 H\n0.959871 0.685641 0.089785 H\n0.072320 0.579393 0.109543 H\n0.427680 0.579393 0.109543 H\n0.509157 0.891640 0.130119 H\n0.990843 0.891640 0.130119 H\n0.152257 0.096028 0.168764 H\n0.347743 0.096028 0.168764 H\n0.250000 0.652868 0.194524 H\n0.250000 0.110700 0.221860 H\n0.534548 0.907028 0.229899 H\n0.965452 0.907028 0.229899 H\n0.903638 0.431734 0.226157 H\n0.596362 0.431734 0.226157 H\n0.559531 0.297842 0.245011 H\n0.940469 0.297842 0.245011 H\n0.059531 0.797842 0.254989 H\n0.440469 0.797842 0.254989 H\n0.096362 0.931734 0.273843 H\n0.403638 0.931734 0.273843 H\n0.034548 0.407028 0.270101 H\n0.465452 0.407028 0.270101 H\n0.750000 0.610700 0.278140 H\n0.750000 0.152868 0.305476 H\n0.652257 0.596028 0.331236 H\n0.847743 0.596028 0.331236 H\n0.009157 0.391640 0.369881 H\n0.490843 0.391640 0.369881 H\n0.572320 0.079393 0.390457 H\n0.927680 0.079393 0.390457 H\n0.040129 0.185641 0.410215 H\n0.459871 0.185641 0.410215 H\n0.578406 0.116577 0.448810 H\n0.921594 0.116577 0.448810 H\n0.652194 0.394632 0.466766 H\n0.847806 0.394632 0.466766 H\n0.750000 0.287921 0.493882 H\n0.250000 0.712079 0.506118 H\n0.152194 0.605368 0.533234 H\n0.347806 0.605368 0.533234 H\n0.078406 0.883423 0.551190 H\n0.421594 0.883423 0.551190 H\n0.540129 0.814359 0.589785 H\n0.959871 0.814359 0.589785 H\n0.072320 0.920607 0.609543 H\n0.427680 0.920607 0.609543 H\n0.509157 0.608360 0.630119 H\n0.990843 0.608360 0.630119 H\n0.152257 0.403972 0.668764 H\n0.347743 0.403972 0.668764 H\n0.250000 0.847132 0.694524 H\n0.250000 0.389300 0.721860 H\n0.534548 0.592972 0.729899 H\n0.965452 0.592972 0.729899 H\n0.596362 0.068266 0.726157 H\n0.903638 0.068266 0.726157 H\n0.559531 0.202158 0.745011 H\n0.940469 0.202158 0.745011 H\n0.059531 0.702158 0.754989 H\n0.440469 0.702158 0.754989 H\n0.096362 0.568266 0.773843 H\n0.403638 0.568266 0.773843 H\n0.034548 0.092972 0.770101 H\n0.465452 0.092972 0.770101 H\n0.750000 0.889300 0.778140 H\n0.750000 0.347132 0.805476 H\n0.652257 0.903972 0.831236 H\n0.847743 0.903972 0.831236 H\n0.009157 0.108360 0.869881 H\n0.490843 0.108360 0.869881 H\n0.572320 0.420607 0.890457 H\n0.927680 0.420607 0.890457 H\n0.040129 0.314359 0.910215 H\n0.459871 0.314359 0.910215 H\n0.578406 0.383423 0.948810 H\n0.921594 0.383423 0.948810 H\n0.652194 0.105368 0.966766 H\n0.847806 0.105368 0.966766 H\n0.750000 0.212079 0.993882 H\n0.750000 0.664790 0.188400 I\n0.250000 0.164790 0.311600 I\n0.750000 0.835210 0.688400 I\n0.250000 0.335210 0.811600 I\n0.750000 0.874936 0.034787 I\n0.750000 0.445681 0.038003 I\n0.250000 0.258587 0.057517 I\n0.750000 0.269919 0.113170 I\n0.250000 0.386073 0.150918 I\n0.750000 0.088195 0.192154 I\n0.250000 0.588195 0.307846 I\n0.750000 0.886073 0.349082 I\n0.250000 0.769919 0.386830 I\n0.750000 0.758587 0.442483 I\n0.250000 0.945681 0.461997 I\n0.250000 0.374936 0.465213 I\n0.750000 0.625064 0.534787 I\n0.750000 0.054319 0.538003 I\n0.250000 0.241413 0.557517 I\n0.750000 0.230081 0.613170 I\n0.250000 0.113927 0.650918 I\n0.750000 0.411805 0.692154 I\n0.250000 0.911805 0.807846 I\n0.750000 0.613927 0.849082 I\n0.250000 0.730081 0.886830 I\n0.750000 0.741413 0.942483 I\n0.250000 0.554319 0.961997 I\n0.250000 0.125064 0.965213 I\n0.250000 0.842249 0.035693 N\n0.070294 0.648762 0.086122 N\n0.429706 0.648762 0.086122 N\n0.250000 0.069927 0.188119 N\n0.073493 0.881555 0.243643 N\n0.426507 0.881555 0.243643 N\n0.573493 0.381555 0.256357 N\n0.926507 0.381555 0.256357 N\n0.750000 0.569927 0.311881 N\n0.570294 0.148762 0.413878 N\n0.929706 0.148762 0.413878 N\n0.750000 0.342249 0.464307 N\n0.250000 0.657751 0.535693 N\n0.070294 0.851238 0.586122 N\n0.429706 0.851238 0.586122 N\n0.250000 0.430073 0.688119 N\n0.073493 0.618445 0.743643 N\n0.426507 0.618445 0.743643 N\n0.573493 0.118445 0.756357 N\n0.926507 0.118445 0.756357 N\n0.750000 0.930073 0.811881 N\n0.570294 0.351238 0.913878 N\n0.929706 0.351238 0.913878 N\n0.750000 0.157751 0.964307 N\n0.106897 0.892836 0.129860 O\n0.393103 0.892836 0.129860 O\n0.250000 0.723600 0.175228 O\n0.750000 0.223600 0.324772 O\n0.606897 0.392836 0.370140 O\n0.893103 0.392836 0.370140 O\n0.106897 0.607164 0.629860 O\n0.393103 0.607164 0.629860 O\n0.250000 0.776400 0.675228 O\n0.750000 0.276400 0.824772 O\n0.606897 0.107164 0.870140 O\n0.893103 0.107164 0.870140 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Cr",
"H",
"I",
"N",
"O"
],
"chemical_system": "Cr-H-I-N-O",
"density": 2.8560765221323328,
"density_atomic": 0.0585570784816338,
"volume": 2664.067334727582,
"volume_molar": 10.284223387081754,
"formula_full": "Cr8 H84 I28 N24 O12",
"formula_reduced": "Cr2H21I7(N2O)3",
"formula_anonymous": "A2B3C6D7E21",
"energy": -779.6324608699999,
"energy_per_atom": -4.997643979935897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -736.12046087,
"band_gap": 2.2596,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.001481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.302000Z",
"spacegroup": 62
},
{
"id": "mp-1247676",
"created_at": "2022-09-04T14:41:48.094991Z",
"structure_string": "Sr12 Ca20 Mn32 O92\n1.0\n10.925037 -0.005407 -0.021689\n-0.007346 15.448903 -0.023600\n-0.020970 -0.016776 10.871774\nSr Ca Mn O\n12 20 32 92\ndirect\n0.008357 0.121699 0.501591 Sr\n0.007055 0.121167 0.995239 Sr\n0.011245 0.625735 0.498721 Sr\n0.498456 0.380602 0.996640 Sr\n0.489703 0.381268 0.505760 Sr\n0.490701 0.871630 0.992949 Sr\n0.240342 0.385592 0.254221 Sr\n0.234567 0.377579 0.742575 Sr\n0.232427 0.871553 0.243127 Sr\n0.240961 0.117845 0.258777 Sr\n0.262487 0.121625 0.740058 Sr\n0.263973 0.627739 0.251682 Sr\n0.019241 0.626492 0.994822 Ca\n0.523714 0.130848 0.509673 Ca\n0.530684 0.121463 0.972462 Ca\n0.521230 0.624748 0.496796 Ca\n0.519384 0.625338 0.995186 Ca\n0.482565 0.865461 0.518660 Ca\n0.967694 0.384605 0.998385 Ca\n0.979398 0.377912 0.503688 Ca\n0.980050 0.872306 0.005667 Ca\n0.972868 0.871434 0.503949 Ca\n0.227574 0.871777 0.751473 Ca\n0.745647 0.386880 0.250049 Ca\n0.734379 0.379280 0.748096 Ca\n0.746761 0.863926 0.250080 Ca\n0.732649 0.872240 0.746247 Ca\n0.272184 0.624974 0.755833 Ca\n0.776028 0.119740 0.252743 Ca\n0.769482 0.123943 0.756083 Ca\n0.766343 0.624544 0.253153 Ca\n0.767905 0.625923 0.754044 Ca\n0.995459 0.995119 0.251112 Mn\n0.995429 0.996139 0.754626 Mn\n0.999142 0.501185 0.248212 Mn\n0.999485 0.501295 0.750470 Mn\n0.514251 0.985735 0.241706 Mn\n0.501195 0.998158 0.746700 Mn\n0.502091 0.505196 0.249116 Mn\n0.502108 0.503985 0.748666 Mn\n0.251434 0.000416 0.999096 Mn\n0.236094 0.991171 0.510476 Mn\n0.249655 0.502952 0.000247 Mn\n0.249887 0.503414 0.502373 Mn\n0.752213 0.997272 0.997681 Mn\n0.745184 0.999019 0.501342 Mn\n0.749924 0.504615 0.000729 Mn\n0.750544 0.501327 0.500891 Mn\n0.258195 0.246736 0.973584 Mn\n0.250280 0.250544 0.495852 Mn\n0.250848 0.749550 0.996990 Mn\n0.249599 0.750055 0.503586 Mn\n0.750085 0.249555 0.999791 Mn\n0.752299 0.249412 0.505870 Mn\n0.751701 0.749005 0.999871 Mn\n0.748242 0.749192 0.500120 Mn\n0.990619 0.252848 0.260320 Mn\n0.994399 0.252297 0.749103 Mn\n0.998612 0.748749 0.248539 Mn\n0.999761 0.750445 0.751577 Mn\n0.522989 0.256189 0.262413 Mn\n0.505463 0.250145 0.744653 Mn\n0.502930 0.747618 0.250734 Mn\n0.500940 0.747491 0.749672 Mn\n0.103310 0.262966 0.605946 O\n0.105245 0.765896 0.104046 O\n0.105930 0.773825 0.607767 O\n0.595519 0.248057 0.107511 O\n0.604028 0.261694 0.603655 O\n0.614743 0.770760 0.114415 O\n0.608332 0.764441 0.605623 O\n0.396349 0.222258 0.364270 O\n0.406499 0.235698 0.896501 O\n0.396782 0.731729 0.397069 O\n0.395517 0.729091 0.891828 O\n0.886451 0.235570 0.401029 O\n0.888624 0.237915 0.894583 O\n0.887210 0.735273 0.389165 O\n0.895039 0.731596 0.896218 O\n0.145353 0.244071 0.346829 O\n0.134323 0.236666 0.859389 O\n0.139587 0.737057 0.359092 O\n0.146604 0.732561 0.851299 O\n0.648901 0.218835 0.359307 O\n0.645221 0.229448 0.855237 O\n0.645102 0.728430 0.356767 O\n0.643438 0.729669 0.857676 O\n0.358645 0.259219 0.638244 O\n0.363331 0.765203 0.140219 O\n0.355235 0.769483 0.647443 O\n0.863246 0.273144 0.138705 O\n0.851374 0.272255 0.644809 O\n0.859733 0.768380 0.139428 O\n0.857065 0.770727 0.642684 O\n0.362267 0.491439 0.138906 O\n0.358937 0.489856 0.642482 O\n0.365818 0.999103 0.158331 O\n0.355520 0.979078 0.639889 O\n0.858839 0.482344 0.139749 O\n0.857328 0.480985 0.642450 O\n0.854579 0.979920 0.143757 O\n0.853606 0.976937 0.641762 O\n0.136421 0.005097 0.364123 O\n0.142052 0.015530 0.860506 O\n0.140376 0.515687 0.358079 O\n0.145144 0.515489 0.853893 O\n0.618776 0.031399 0.359287 O\n0.645249 0.016971 0.853222 O\n0.643353 0.518722 0.357852 O\n0.643060 0.522081 0.858718 O\n0.395128 0.017679 0.892875 O\n0.392952 0.519677 0.391453 O\n0.393348 0.515882 0.891517 O\n0.879191 0.017391 0.386141 O\n0.889185 0.011233 0.891027 O\n0.888501 0.513019 0.389271 O\n0.893939 0.517687 0.897341 O\n0.103830 0.484050 0.104357 O\n0.104148 0.482269 0.606878 O\n0.108132 0.983320 0.111682 O\n0.101712 0.977652 0.611721 O\n0.615054 0.487209 0.113040 O\n0.612257 0.489532 0.609791 O\n0.608253 0.992249 0.102715 O\n0.598557 0.983583 0.597936 O\n0.004322 0.376422 0.279750 O\n-0.000060 0.377176 0.786661 O\n0.994437 0.873427 0.285253 O\n0.007235 0.873177 0.791510 O\n0.500895 0.377099 0.267947 O\n0.510638 0.376177 0.770206 O\n0.506958 0.874822 0.296976 O\n0.513710 0.873273 0.771772 O\n0.497897 0.123539 0.719900 O\n0.500426 0.628162 0.211919 O\n0.492191 0.626332 0.712768 O\n0.999501 0.127677 0.224860 O\n0.987740 0.123400 0.726386 O\n0.989050 0.625061 0.214563 O\n0.986849 0.625872 0.722485 O\n0.246027 0.135896 0.036200 O\n0.259994 0.114604 0.506271 O\n0.237918 0.625060 0.024996 O\n0.242530 0.627859 0.538378 O\n0.752695 0.123379 0.033747 O\n0.747246 0.123620 0.542472 O\n0.741711 0.626486 0.038151 O\n0.747639 0.625803 0.536984 O\n0.259742 0.376700 0.477650 O\n0.255108 0.363489 0.005653 O\n0.268715 0.875526 0.467469 O\n0.258641 0.875697 0.970843 O\n0.748082 0.374685 0.464549 O\n0.743651 0.376007 0.967816 O\n0.751190 0.875265 0.462282 O\n0.753185 0.873463 0.963423 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.59989366758162,
"density_atomic": 0.08501712411812072,
"volume": 1834.9244533755034,
"volume_molar": 7.083444450123934,
"formula_full": "Sr12 Ca20 Mn32 O92",
"formula_reduced": "Sr3Ca5Mn8O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1195.50672123,
"energy_per_atom": -7.663504623269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1078.92672123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.633000Z",
"spacegroup": 1
},
{
"id": "mp-646967",
"created_at": "2022-09-04T14:41:19.060141Z",
"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Mg-O-P",
"density": 2.854325297043192,
"density_atomic": 0.07799144855400403,
"volume": 2000.2192918878804,
"volume_molar": 7.721539824754066,
"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -1166.31619738,
"energy_per_atom": -7.4763858806410255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1100.36419738,
"band_gap": 5.4999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.387185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 15
},
{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.2781594728786971,
"density_atomic": 0.08677438336731953,
"volume": 1797.7655841084527,
"volume_molar": 6.939998333964564,
"formula_full": "Fe4 H96 C32 N8 Cl16",
"formula_reduced": "FeH24C8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -799.87014514,
"energy_per_atom": -5.12737272525641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.15814514,
"band_gap": 2.4297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0582884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.192000Z",
"spacegroup": 62
}
]
}