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=energy&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=112",
"results": [
{
"id": "mp-707290",
"created_at": "2022-09-04T14:44:26.822579Z",
"structure_string": "Nb20 Pb28 O78\n1.0\n9.505797 0.000000 0.000000\n0.000000 12.929455 0.000000\n0.000000 2.912492 16.958893\nNb Pb O\n20 28 78\ndirect\n0.778714 0.229715 0.914798 Nb\n0.969595 0.525209 0.823037 Nb\n0.573257 0.496808 0.817065 Nb\n0.545726 0.984396 0.016277 Nb\n0.797965 0.499625 0.658063 Nb\n0.299837 0.994441 0.841309 Nb\n0.054877 0.496765 0.489805 Nb\n0.081088 0.006053 0.681808 Nb\n0.480533 0.985715 0.675249 Nb\n0.804814 0.717902 0.419528 Nb\n0.304814 0.282098 0.580472 Nb\n0.980533 0.014285 0.324751 Nb\n0.581088 0.993947 0.318192 Nb\n0.554877 0.503235 0.510195 Nb\n0.799837 0.005559 0.158691 Nb\n0.297965 0.500375 0.341937 Nb\n0.045726 0.015604 0.983723 Nb\n0.073257 0.503192 0.182935 Nb\n0.469595 0.474791 0.176963 Nb\n0.278714 0.770285 0.085202 Nb\n0.242345 0.283298 0.874440 Pb\n0.753064 0.488670 0.015410 Pb\n0.535983 0.270462 0.759050 Pb\n0.950439 0.744785 0.934203 Pb\n0.545241 0.734608 0.933658 Pb\n0.287552 0.518207 0.686723 Pb\n0.783198 0.759107 0.729923 Pb\n0.282701 0.740178 0.775460 Pb\n0.751507 0.979792 0.825071 Pb\n0.075392 0.770170 0.573583 Pb\n0.463944 0.755628 0.575767 Pb\n0.025915 0.237767 0.749885 Pb\n0.266667 0.780062 0.376872 Pb\n0.775234 0.991168 0.513032 Pb\n0.275234 0.008832 0.486968 Pb\n0.766667 0.219938 0.623128 Pb\n0.525915 0.762233 0.250115 Pb\n0.963944 0.244372 0.424233 Pb\n0.575392 0.229830 0.426417 Pb\n0.251507 0.020208 0.174929 Pb\n0.782701 0.259822 0.224540 Pb\n0.283198 0.240893 0.270077 Pb\n0.787552 0.481793 0.313277 Pb\n0.045241 0.265392 0.066342 Pb\n0.450439 0.255215 0.065797 Pb\n0.035983 0.729538 0.240950 Pb\n0.253064 0.511330 0.984590 Pb\n0.742345 0.716702 0.125560 Pb\n0.647566 0.131418 0.964144 O\n0.978698 0.156923 0.942268 O\n0.409265 0.399915 0.814426 O\n0.856995 0.328582 0.974063 O\n0.421188 0.445133 0.076071 O\n0.076133 0.458608 0.083413 O\n0.658956 0.343605 0.863179 O\n0.124443 0.436497 0.851407 O\n0.763557 0.559903 0.782668 O\n0.752204 0.684049 0.006989 O\n0.768953 0.794024 0.853598 O\n0.265175 0.856335 0.875279 O\n0.005550 0.510905 0.592147 O\n0.421144 0.560498 0.569742 O\n0.729979 0.948960 0.066069 O\n0.043918 0.654442 0.776386 O\n0.465226 0.605362 0.757345 O\n0.932210 0.430278 0.738009 O\n0.620650 0.438148 0.704094 O\n0.128964 0.064349 0.784321 O\n0.440155 0.066492 0.765879 O\n0.932115 0.924623 0.722357 O\n0.556288 0.860379 0.726466 O\n0.231119 0.550208 0.440587 O\n0.920032 0.942343 0.929832 O\n0.501697 0.969723 0.910375 O\n0.782617 0.639223 0.625228 O\n0.260115 0.709078 0.648152 O\n0.269866 0.815903 0.494878 O\n0.271457 0.935126 0.718513 O\n0.643899 0.069443 0.650836 O\n0.643570 0.648122 0.472578 O\n0.979150 0.652549 0.452468 O\n0.290045 0.298838 0.684080 O\n0.811264 0.187831 0.811230 O\n0.608598 0.047093 0.416192 O\n0.947172 0.056204 0.425606 O\n0.498415 0.857354 0.358050 O\n0.824066 0.861964 0.418966 O\n0.324066 0.138036 0.581034 O\n0.998415 0.142646 0.641950 O\n0.447172 0.943796 0.574394 O\n0.108598 0.952907 0.583808 O\n0.311264 0.812169 0.188770 O\n0.790045 0.701162 0.315920 O\n0.479150 0.347451 0.547532 O\n0.143570 0.351878 0.527422 O\n0.143899 0.930557 0.349164 O\n0.771457 0.064874 0.281487 O\n0.769866 0.184097 0.505122 O\n0.760115 0.290922 0.351848 O\n0.282617 0.360777 0.374772 O\n0.001697 0.030277 0.089625 O\n0.420032 0.057657 0.070168 O\n0.731119 0.449792 0.559413 O\n0.056288 0.139621 0.273534 O\n0.432115 0.075377 0.277643 O\n0.940155 0.933508 0.234121 O\n0.628964 0.935651 0.215679 O\n0.120650 0.561852 0.295906 O\n0.432210 0.569722 0.261991 O\n0.965226 0.394638 0.242655 O\n0.543918 0.345558 0.223614 O\n0.229979 0.051040 0.933931 O\n0.921144 0.439502 0.430258 O\n0.505550 0.489095 0.407853 O\n0.765175 0.143665 0.124721 O\n0.268953 0.205976 0.146402 O\n0.252204 0.315951 0.993011 O\n0.263557 0.440097 0.217332 O\n0.624443 0.563503 0.148593 O\n0.158956 0.656395 0.136821 O\n0.576133 0.541392 0.916587 O\n0.921188 0.554867 0.923929 O\n0.356995 0.671418 0.025937 O\n0.909265 0.600085 0.185574 O\n0.478698 0.843077 0.057732 O\n0.147566 0.868582 0.035856 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.096553626273506,
"density_atomic": 0.06045111150309308,
"volume": 2084.328920793342,
"volume_molar": 9.962001707266984,
"formula_full": "Nb20 Pb28 O78",
"formula_reduced": "Nb10Pb14O39",
"formula_anonymous": "A10B14C39",
"energy": -983.72723354,
"energy_per_atom": -7.8073589963492065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.14123354,
"band_gap": 2.1847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.425000Z",
"spacegroup": 4
},
{
"id": "mp-1210853",
"created_at": "2022-09-04T14:40:10.968684Z",
"structure_string": "Pb6 C72 S12 F60\n1.0\n-0.002607 0.000000 -10.645458\n0.000000 -13.852446 0.000000\n-14.728336 0.000000 1.451668\nPb C S F\n6 72 12 60\ndirect\n0.845805 0.663758 0.487884 Pb\n0.154195 0.336242 0.512116 Pb\n0.654195 0.163758 0.512116 Pb\n0.345805 0.836242 0.487884 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.938550 0.766955 0.805627 C\n0.061450 0.233045 0.194373 C\n0.561450 0.266955 0.194373 C\n0.438550 0.733045 0.805627 C\n0.840268 0.841741 0.666005 C\n0.159732 0.158259 0.333995 C\n0.659732 0.341741 0.333995 C\n0.340268 0.658259 0.666005 C\n0.782824 0.892361 0.815308 C\n0.217176 0.107639 0.184692 C\n0.717176 0.392361 0.184692 C\n0.282824 0.607639 0.815308 C\n0.770977 0.899661 0.721212 C\n0.229023 0.100339 0.278788 C\n0.729023 0.399661 0.278788 C\n0.270977 0.600339 0.721212 C\n0.620205 0.671049 0.293005 C\n0.379795 0.328951 0.706995 C\n0.879795 0.171049 0.706995 C\n0.120205 0.828951 0.293005 C\n0.450934 0.392888 0.764942 C\n0.549066 0.607112 0.235058 C\n0.049066 0.892888 0.235058 C\n0.950934 0.107112 0.764942 C\n0.792979 0.545748 0.703323 C\n0.207021 0.454252 0.296677 C\n0.707021 0.045748 0.296677 C\n0.292979 0.954252 0.703323 C\n0.440625 0.396461 0.858010 C\n0.559375 0.603539 0.141990 C\n0.059375 0.896461 0.141990 C\n0.940625 0.103539 0.858010 C\n0.775058 0.554144 0.796000 C\n0.224942 0.445856 0.204000 C\n0.724942 0.054144 0.204000 C\n0.275058 0.945856 0.796000 C\n0.856065 0.164973 0.896103 C\n0.143935 0.835027 0.103897 C\n0.643935 0.664973 0.103897 C\n0.356065 0.335027 0.896103 C\n0.782358 0.228726 0.840163 C\n0.217642 0.771274 0.159837 C\n0.717642 0.728726 0.159837 C\n0.282358 0.271274 0.840163 C\n0.924724 0.775930 0.711572 C\n0.075276 0.224070 0.288428 C\n0.575276 0.275930 0.288428 C\n0.424724 0.724070 0.711572 C\n0.940875 0.439361 0.839140 C\n0.059125 0.560639 0.160860 C\n0.559125 0.939361 0.160860 C\n0.440875 0.060639 0.839140 C\n0.889404 0.483084 0.682183 C\n0.110596 0.516916 0.317817 C\n0.610596 0.983084 0.317817 C\n0.389404 0.016916 0.682183 C\n0.866849 0.825191 0.858179 C\n0.133151 0.174809 0.141821 C\n0.633151 0.325191 0.141821 C\n0.366849 0.674809 0.858179 C\n0.846722 0.501954 0.863193 C\n0.153278 0.498046 0.136806 C\n0.653278 0.001954 0.136806 C\n0.346722 0.998046 0.863193 C\n0.794913 0.230882 0.747404 C\n0.205087 0.769118 0.252596 C\n0.705087 0.730882 0.252596 C\n0.294913 0.269118 0.747404 C\n0.961898 0.430338 0.747986 C\n0.038102 0.569662 0.252014 C\n0.538102 0.930338 0.252014 C\n0.461898 0.069662 0.747986 C\n0.599845 0.679561 0.408921 S\n0.400155 0.320439 0.591079 S\n0.900155 0.179561 0.591079 S\n0.099845 0.820439 0.408921 S\n0.697089 0.611700 0.622330 S\n0.302911 0.388300 0.377670 S\n0.802911 0.111700 0.377670 S\n0.197089 0.888300 0.622330 S\n0.812352 0.851692 0.547655 S\n0.187648 0.148308 0.452345 S\n0.687648 0.351692 0.452345 S\n0.312352 0.648308 0.547655 S\n0.511385 0.459418 0.910652 F\n0.488615 0.540582 0.089348 F\n0.988615 0.959418 0.089348 F\n0.011385 0.040582 0.910652 F\n0.713678 0.949642 0.865399 F\n0.286322 0.050358 0.134601 F\n0.786322 0.449642 0.134601 F\n0.213678 0.550358 0.865399 F\n0.948185 0.631336 0.275981 F\n0.051815 0.368664 0.724019 F\n0.551815 0.131336 0.724019 F\n0.448185 0.868664 0.275981 F\n0.989707 0.612452 0.097013 F\n0.010293 0.387548 0.902987 F\n0.510293 0.112452 0.902987 F\n0.489707 0.887548 0.097013 F\n0.779955 0.792799 0.305364 F\n0.220045 0.207201 0.694636 F\n0.720045 0.292799 0.694636 F\n0.279955 0.707201 0.305364 F\n0.519868 0.798252 0.846504 F\n0.480132 0.201748 0.153496 F\n0.980132 0.298252 0.153496 F\n0.019868 0.701748 0.846504 F\n0.685744 0.614767 0.821903 F\n0.314256 0.385233 0.178097 F\n0.814256 0.114767 0.178097 F\n0.185744 0.885233 0.821903 F\n0.877609 0.816029 0.948921 F\n0.122391 0.183971 0.051079 F\n0.622391 0.316029 0.051079 F\n0.377609 0.683971 0.948921 F\n0.844651 0.162718 0.985719 F\n0.155349 0.837282 0.014281 F\n0.655349 0.662718 0.014281 F\n0.344651 0.337282 0.985719 F\n0.966968 0.954190 0.270101 F\n0.033032 0.045810 0.729899 F\n0.533032 0.454190 0.729899 F\n0.466968 0.545810 0.270101 F\n0.914656 0.472339 0.594063 F\n0.085344 0.527661 0.405938 F\n0.585344 0.972339 0.405938 F\n0.414656 0.027661 0.594063 F\n0.825891 0.511108 0.951002 F\n0.174109 0.488892 0.048998 F\n0.674109 0.011108 0.048998 F\n0.325891 0.988892 0.951002 F\n0.994153 0.715608 0.662978 F\n0.005847 0.284392 0.337022 F\n0.505847 0.215608 0.337022 F\n0.494153 0.784392 0.662978 F\n0.687418 0.964920 0.681616 F\n0.312582 0.035080 0.318384 F\n0.812582 0.464920 0.318384 F\n0.187418 0.535080 0.681616 F\n0.699509 0.288038 0.875817 F\n0.300491 0.711962 0.124183 F\n0.800491 0.788038 0.124183 F\n0.199509 0.211962 0.875817 F\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Pb",
"C",
"S",
"F"
],
"chemical_system": "C-F-Pb-S",
"density": 2.777270749843143,
"density_atomic": 0.06906154287335282,
"volume": 2171.975802438625,
"volume_molar": 8.719962673066236,
"formula_full": "Pb6 C72 S12 F60",
"formula_reduced": "PbC12(SF5)2",
"formula_anonymous": "AB2C10D12",
"energy": -983.58722128,
"energy_per_atom": -6.557248141866666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -949.83122128,
"band_gap": 2.0828,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.950000Z",
"spacegroup": 14
},
{
"id": "mp-558075",
"created_at": "2022-09-04T14:47:40.089348Z",
"structure_string": "K16 U8 Mo16 O80\n1.0\n13.726912 0.000000 0.000000\n0.000000 12.476969 0.000000\n0.000000 1.097649 13.216413\nK U Mo O\n16 8 16 80\ndirect\n0.677294 0.036258 0.191439 K\n0.956510 0.271217 0.181585 K\n0.822706 0.036258 0.691439 K\n0.130154 0.239857 0.718350 K\n0.630154 0.760143 0.781650 K\n0.869846 0.760143 0.281650 K\n0.177294 0.963742 0.308561 K\n0.158507 0.538584 0.213798 K\n0.043490 0.728783 0.818415 K\n0.543490 0.271217 0.681585 K\n0.841493 0.461416 0.786202 K\n0.658507 0.461416 0.286202 K\n0.369846 0.239857 0.218350 K\n0.322706 0.963742 0.808561 K\n0.456510 0.728783 0.318415 K\n0.341493 0.538584 0.713798 K\n0.182686 0.153910 0.031538 U\n0.682686 0.846090 0.468462 U\n0.819428 0.331611 0.511770 U\n0.680572 0.331611 0.011770 U\n0.180572 0.668389 0.488230 U\n0.817314 0.846090 0.968462 U\n0.319428 0.668389 0.988230 U\n0.317314 0.153910 0.531538 U\n0.086160 0.849686 0.064715 Mo\n0.586160 0.150314 0.435285 Mo\n0.096262 0.358269 0.449475 Mo\n0.624335 0.555341 0.576726 Mo\n0.612181 0.056057 0.899729 Mo\n0.124335 0.444659 0.923274 Mo\n0.387819 0.943943 0.100271 Mo\n0.375665 0.444659 0.423274 Mo\n0.403738 0.358269 0.949475 Mo\n0.887819 0.056057 0.399729 Mo\n0.596262 0.641731 0.050525 Mo\n0.903738 0.641731 0.550525 Mo\n0.112181 0.943943 0.600271 Mo\n0.913840 0.150314 0.935285 Mo\n0.875665 0.555341 0.076726 Mo\n0.413840 0.849686 0.564715 Mo\n0.145753 0.848463 0.506656 O\n0.804846 0.464096 0.003814 O\n0.008218 0.682959 0.473222 O\n0.459119 0.800063 0.683679 O\n0.800479 0.299006 0.647496 O\n0.596430 0.684928 0.507005 O\n0.702374 0.706121 0.988949 O\n0.657352 0.031168 0.416851 O\n0.515412 0.490780 0.620183 O\n0.829142 0.822938 0.834389 O\n0.329142 0.177062 0.665611 O\n0.419368 0.323683 0.825363 O\n0.157352 0.968832 0.083149 O\n0.805540 0.874856 0.101653 O\n0.305540 0.125144 0.398347 O\n0.854247 0.151537 0.493344 O\n0.665118 0.248650 0.485486 O\n0.040881 0.800063 0.183679 O\n0.797626 0.706121 0.488949 O\n0.308373 0.418377 0.314204 O\n0.903570 0.684928 0.007005 O\n0.985098 0.955974 0.610583 O\n0.354247 0.848463 0.006656 O\n0.665309 0.364630 0.875811 O\n0.165309 0.635370 0.624189 O\n0.194460 0.125144 0.898347 O\n0.699521 0.299006 0.147496 O\n0.491782 0.682959 0.973222 O\n0.112721 0.502171 0.443024 O\n0.297626 0.293879 0.011051 O\n0.842648 0.031168 0.916851 O\n0.166660 0.078332 0.573279 O\n0.510848 0.880501 0.474573 O\n0.489152 0.119499 0.525427 O\n0.080632 0.323683 0.325363 O\n0.666660 0.921668 0.926721 O\n0.304846 0.535904 0.496186 O\n0.645753 0.151537 0.993344 O\n0.834691 0.364630 0.375811 O\n0.195154 0.535904 0.996186 O\n0.334882 0.751350 0.514514 O\n0.959119 0.199937 0.816321 O\n0.694460 0.874856 0.601653 O\n0.695154 0.464096 0.503814 O\n0.346769 0.892480 0.220947 O\n0.403570 0.315072 0.492995 O\n0.153231 0.892480 0.720947 O\n0.165118 0.751350 0.014514 O\n0.484588 0.509220 0.379817 O\n0.010848 0.119499 0.025427 O\n0.991782 0.317041 0.526778 O\n0.342648 0.968832 0.583149 O\n0.653231 0.107520 0.779053 O\n0.540881 0.199937 0.316321 O\n0.989152 0.880501 0.974573 O\n0.508218 0.317041 0.026778 O\n0.014902 0.044026 0.389417 O\n0.834882 0.248650 0.985486 O\n0.202374 0.293879 0.511051 O\n0.887279 0.497829 0.556976 O\n0.612721 0.497829 0.056976 O\n0.300479 0.700994 0.852504 O\n0.334691 0.635370 0.124189 O\n0.387279 0.502171 0.943024 O\n0.846769 0.107520 0.279053 O\n0.096430 0.315072 0.992995 O\n0.015412 0.509220 0.879817 O\n0.808373 0.581623 0.185796 O\n0.333340 0.078332 0.073279 O\n0.919368 0.676317 0.674637 O\n0.691627 0.581623 0.685796 O\n0.670858 0.822938 0.334389 O\n0.514902 0.955974 0.110583 O\n0.199521 0.700994 0.352504 O\n0.485098 0.044026 0.889417 O\n0.833340 0.921668 0.426721 O\n0.580632 0.676317 0.174637 O\n0.191627 0.418377 0.814204 O\n0.984588 0.490780 0.120183 O\n0.170858 0.177062 0.165611 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"K",
"U",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-U",
"density": 3.920890291074151,
"density_atomic": 0.05301340494665031,
"volume": 2263.5784311677626,
"volume_molar": 11.359656611493532,
"formula_full": "K16 U8 Mo16 O80",
"formula_reduced": "K2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -983.57533538,
"energy_per_atom": -8.196461128166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.38333538,
"band_gap": 2.2231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.473000Z",
"spacegroup": 14
},
{
"id": "mp-1198202",
"created_at": "2022-09-04T14:45:34.847376Z",
"structure_string": "Mg16 Si2 W18 O98\n1.0\n6.810195 -11.795604 0.000000\n6.810195 11.795604 0.000000\n0.000000 0.000000 14.334873\nMg Si W O\n16 2 18 98\ndirect\n0.590978 0.408439 0.296405 Mg\n0.817461 0.409022 0.296405 Mg\n0.591561 0.182539 0.296405 Mg\n0.182539 0.591561 0.796405 Mg\n0.408439 0.590978 0.796405 Mg\n0.409022 0.817461 0.796405 Mg\n0.534755 0.767351 0.442018 Mg\n0.232595 0.465245 0.442018 Mg\n0.232649 0.767405 0.442018 Mg\n0.767405 0.232649 0.942018 Mg\n0.767351 0.534755 0.942018 Mg\n0.465245 0.232595 0.942018 Mg\n0.000000 0.000000 0.069749 Mg\n0.000000 0.000000 0.569749 Mg\n0.333333 0.666667 0.591813 Mg\n0.666667 0.333333 0.091813 Mg\n0.333333 0.666667 0.988530 Si\n0.666667 0.333333 0.488530 Si\n0.671320 0.600611 0.495255 W\n0.929291 0.328680 0.495255 W\n0.399389 0.070709 0.495255 W\n0.070709 0.399389 0.995255 W\n0.600611 0.671320 0.995255 W\n0.328680 0.929291 0.995255 W\n0.929251 0.601289 0.494959 W\n0.672038 0.070749 0.494959 W\n0.398711 0.327962 0.494959 W\n0.327962 0.398711 0.994959 W\n0.601289 0.929251 0.994959 W\n0.070749 0.672038 0.994959 W\n0.241247 0.482182 0.188882 W\n0.240936 0.758753 0.188882 W\n0.517818 0.759064 0.188882 W\n0.759064 0.517818 0.688882 W\n0.482182 0.241247 0.688882 W\n0.758753 0.240936 0.688882 W\n0.711081 0.637391 0.987313 O\n0.926310 0.288919 0.987313 O\n0.362609 0.073690 0.987313 O\n0.073690 0.362609 0.487313 O\n0.637391 0.711081 0.487313 O\n0.288919 0.926310 0.487313 O\n0.073319 0.711485 0.486550 O\n0.638166 0.926681 0.486550 O\n0.288515 0.361834 0.486550 O\n0.361834 0.288515 0.986550 O\n0.711485 0.073319 0.986550 O\n0.926681 0.638166 0.986550 O\n0.842008 0.684937 0.478047 O\n0.842930 0.157992 0.478047 O\n0.315063 0.157070 0.478047 O\n0.157070 0.315063 0.978047 O\n0.684937 0.842008 0.978047 O\n0.157992 0.842930 0.978047 O\n0.953498 0.477089 0.526381 O\n0.523591 0.046502 0.526381 O\n0.522911 0.476409 0.526381 O\n0.476409 0.522911 0.026381 O\n0.477089 0.953498 0.026381 O\n0.046502 0.523591 0.026381 O\n0.095420 0.389433 0.132051 O\n0.294013 0.904580 0.132051 O\n0.610567 0.705987 0.132051 O\n0.705987 0.610567 0.632051 O\n0.389433 0.095420 0.632051 O\n0.904580 0.294013 0.632051 O\n0.891560 0.551509 0.375189 O\n0.659948 0.108440 0.375189 O\n0.448491 0.340052 0.375189 O\n0.340052 0.448491 0.875189 O\n0.551509 0.891560 0.875189 O\n0.108440 0.659948 0.875189 O\n0.077014 0.906743 0.070275 O\n0.829729 0.922986 0.070275 O\n0.093257 0.170271 0.070275 O\n0.170271 0.093257 0.570275 O\n0.906743 0.077014 0.570275 O\n0.922986 0.829729 0.570275 O\n0.659035 0.551174 0.375517 O\n0.892139 0.340965 0.375517 O\n0.448826 0.107861 0.375517 O\n0.107861 0.448826 0.875517 O\n0.551174 0.659035 0.875517 O\n0.340965 0.892139 0.875517 O\n0.278125 0.722647 0.699101 O\n0.444521 0.721875 0.699101 O\n0.277353 0.555479 0.699101 O\n0.555479 0.277353 0.199101 O\n0.722647 0.278125 0.199101 O\n0.721875 0.444521 0.199101 O\n0.396688 0.603203 0.200238 O\n0.206515 0.603312 0.200238 O\n0.396797 0.793485 0.200238 O\n0.793485 0.396797 0.700238 O\n0.603203 0.396688 0.700238 O\n0.603312 0.206515 0.700238 O\n0.216320 0.432735 0.306435 O\n0.216414 0.783680 0.306435 O\n0.567265 0.783586 0.306435 O\n0.783586 0.567265 0.806435 O\n0.432735 0.216320 0.806435 O\n0.783680 0.216414 0.806435 O\n0.293089 0.388761 0.131782 O\n0.095672 0.706911 0.131782 O\n0.611239 0.904328 0.131782 O\n0.904328 0.611239 0.631782 O\n0.388761 0.293089 0.631782 O\n0.706911 0.095672 0.631782 O\n0.387873 0.776278 0.480421 O\n0.388406 0.612127 0.480421 O\n0.223722 0.611594 0.480421 O\n0.611594 0.223722 0.980421 O\n0.776278 0.387873 0.980421 O\n0.612127 0.388406 0.980421 O\n0.510050 0.481340 0.218441 O\n0.971290 0.489950 0.218441 O\n0.518660 0.028710 0.218441 O\n0.028710 0.518660 0.718441 O\n0.481340 0.510050 0.718441 O\n0.489950 0.971290 0.718441 O\n0.952630 0.882597 0.961261 O\n0.929967 0.047370 0.961261 O\n0.117403 0.070033 0.961261 O\n0.070033 0.117403 0.461261 O\n0.882597 0.952630 0.461261 O\n0.047370 0.929967 0.461261 O\n0.266813 0.534121 0.029174 O\n0.267309 0.733187 0.029174 O\n0.465879 0.732691 0.029174 O\n0.732691 0.465879 0.529174 O\n0.534121 0.266813 0.529174 O\n0.733187 0.267309 0.529174 O\n0.333333 0.666667 0.875095 O\n0.666667 0.333333 0.375095 O\n",
"nsites": 134,
"nelements": 4,
"elements": [
"Mg",
"Si",
"W",
"O"
],
"chemical_system": "Mg-O-Si-W",
"density": 3.837333513859955,
"density_atomic": 0.05818368475176355,
"volume": 2303.0511142720034,
"volume_molar": 10.35022237882153,
"formula_full": "Mg16 Si2 W18 O98",
"formula_reduced": "Mg8SiW9O49",
"formula_anonymous": "AB8C9D49",
"energy": -983.46443685,
"energy_per_atom": -7.339286842164179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.25443685,
"band_gap": 0.0749999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.3076474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.603000Z",
"spacegroup": 159
},
{
"id": "mp-555958",
"created_at": "2022-09-04T14:40:32.634747Z",
"structure_string": "Ba8 Li12 P28 O84\n1.0\n8.713830 0.000000 0.000000\n0.000000 11.791901 0.000000\n0.000000 4.544619 17.676500\nBa Li P O\n8 12 28 84\ndirect\n0.555871 0.472590 0.181384 Ba\n0.944129 0.472590 0.681384 Ba\n0.444129 0.527410 0.818616 Ba\n0.931624 0.034556 0.803766 Ba\n0.568376 0.034556 0.303766 Ba\n0.068376 0.965444 0.196234 Ba\n0.055871 0.527410 0.318616 Ba\n0.431624 0.965444 0.696234 Ba\n0.646587 0.515844 0.535009 Li\n0.135353 0.001245 0.544679 Li\n0.353413 0.484156 0.464991 Li\n0.364647 0.001245 0.044679 Li\n0.146587 0.484156 0.964991 Li\n0.853413 0.515844 0.035009 Li\n0.864647 0.998755 0.455321 Li\n0.774541 0.364345 0.845311 Li\n0.635353 0.998755 0.955321 Li\n0.274541 0.635655 0.654689 Li\n0.225459 0.635655 0.154689 Li\n0.725459 0.364345 0.345311 Li\n0.059738 0.753786 0.744394 P\n0.836304 0.882150 0.637798 P\n0.903071 0.704444 0.113619 P\n0.120781 0.842710 0.000989 P\n0.106067 0.217245 0.613933 P\n0.940262 0.246214 0.255606 P\n0.363349 0.668982 0.991159 P\n0.393933 0.217245 0.113933 P\n0.663696 0.882150 0.137798 P\n0.143115 0.386796 0.137874 P\n0.879219 0.157290 0.999011 P\n0.379219 0.842710 0.500989 P\n0.636651 0.331018 0.008841 P\n0.403071 0.295556 0.386381 P\n0.606067 0.782755 0.886067 P\n0.163696 0.117850 0.362202 P\n0.336304 0.117850 0.862202 P\n0.863349 0.331018 0.508841 P\n0.596929 0.704444 0.613619 P\n0.440262 0.753786 0.244394 P\n0.356885 0.386796 0.637874 P\n0.096929 0.295556 0.886381 P\n0.620781 0.157290 0.499011 P\n0.136651 0.668982 0.491159 P\n0.643115 0.613204 0.362126 P\n0.559738 0.246214 0.755606 P\n0.893933 0.782755 0.386067 P\n0.856885 0.613204 0.862126 P\n0.314571 0.175554 0.389142 O\n0.635714 0.131332 0.759751 O\n0.848503 0.354813 0.256135 O\n0.518166 0.743416 0.966544 O\n0.293465 0.391414 0.391354 O\n0.786942 0.940572 0.698000 O\n0.795759 0.550303 0.805314 O\n0.481834 0.256584 0.033456 O\n0.841984 0.422457 0.552777 O\n0.133209 0.628243 0.575992 O\n0.805446 0.890868 0.387955 O\n0.704241 0.550303 0.305314 O\n0.685429 0.824446 0.610858 O\n0.814571 0.824446 0.110858 O\n0.935671 0.764304 0.676478 O\n0.018166 0.256584 0.533456 O\n0.158016 0.577543 0.447223 O\n0.482977 0.682929 0.678097 O\n0.194554 0.109132 0.612045 O\n0.633209 0.371757 0.924008 O\n0.981834 0.743416 0.466544 O\n0.694554 0.890868 0.887955 O\n0.305446 0.109132 0.112045 O\n0.048266 0.271324 0.180459 O\n0.658016 0.422457 0.052777 O\n0.082215 0.051183 0.432107 O\n0.994621 0.739063 0.035048 O\n0.494621 0.260937 0.464952 O\n0.651497 0.354813 0.756135 O\n0.017023 0.682929 0.178097 O\n0.286942 0.059428 0.802000 O\n0.364286 0.868668 0.240249 O\n0.706535 0.608586 0.608646 O\n0.206535 0.391414 0.891354 O\n0.417785 0.051183 0.932107 O\n0.435671 0.235696 0.823522 O\n0.549089 0.068986 0.561821 O\n0.502083 0.779242 0.821066 O\n0.950911 0.068986 0.061821 O\n0.799092 0.124171 0.934048 O\n0.497917 0.220758 0.178934 O\n0.700908 0.124171 0.434048 O\n0.185429 0.175554 0.889142 O\n0.917785 0.948817 0.567893 O\n0.366791 0.628243 0.075992 O\n0.765788 0.233796 0.038366 O\n0.718492 0.669037 0.899079 O\n0.299092 0.875829 0.565952 O\n0.982977 0.317071 0.821903 O\n0.234212 0.766204 0.961634 O\n0.451734 0.271324 0.680459 O\n0.135714 0.868668 0.740249 O\n0.713058 0.940572 0.198000 O\n0.218492 0.330963 0.600921 O\n0.002083 0.220758 0.678934 O\n0.341984 0.577543 0.947223 O\n0.951734 0.728676 0.819541 O\n0.734212 0.233796 0.538366 O\n0.554514 0.543686 0.428515 O\n0.997917 0.779242 0.321066 O\n0.049089 0.931014 0.938179 O\n0.445486 0.456314 0.571485 O\n0.213058 0.059428 0.302000 O\n0.945486 0.543686 0.928515 O\n0.054514 0.456314 0.071485 O\n0.450911 0.931014 0.438179 O\n0.548266 0.728676 0.319541 O\n0.281508 0.330963 0.100921 O\n0.564329 0.764304 0.176478 O\n0.582215 0.948817 0.067893 O\n0.866791 0.371757 0.424008 O\n0.793465 0.608586 0.108646 O\n0.517023 0.317071 0.321903 O\n0.151497 0.645187 0.743865 O\n0.204241 0.449697 0.194686 O\n0.295759 0.449697 0.694686 O\n0.348503 0.645187 0.243865 O\n0.265788 0.766204 0.461634 O\n0.200908 0.875829 0.065952 O\n0.505379 0.739063 0.535048 O\n0.064329 0.235696 0.323522 O\n0.864286 0.131332 0.259751 O\n0.781508 0.669037 0.399079 O\n0.005379 0.260937 0.964952 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Ba",
"Li",
"P",
"O"
],
"chemical_system": "Ba-Li-O-P",
"density": 3.1021265263827624,
"density_atomic": 0.07267495078119633,
"volume": 1816.3066996414564,
"volume_molar": 8.286405006493858,
"formula_full": "Ba8 Li12 P28 O84",
"formula_reduced": "Ba2Li3(PO3)7",
"formula_anonymous": "A2B3C7D21",
"energy": -983.0118218,
"energy_per_atom": -7.447059256060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.3038218,
"band_gap": 5.451099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.623000Z",
"spacegroup": 14
},
{
"id": "mp-735553",
"created_at": "2022-09-04T14:45:43.492793Z",
"structure_string": "V12 P8 H48 C12 N8 O60\n1.0\n8.496556 0.000000 0.000000\n0.000000 10.667649 0.000000\n0.000000 0.000000 16.905460\nV P H C N O\n12 8 48 12 8 60\ndirect\n0.320342 0.721940 0.250000 V\n0.179658 0.221940 0.250000 V\n0.679658 0.278060 0.750000 V\n0.820342 0.778060 0.750000 V\n0.712774 0.645514 0.568791 V\n0.787226 0.145514 0.931209 V\n0.287226 0.354486 0.068791 V\n0.212774 0.854486 0.431209 V\n0.287226 0.354486 0.431209 V\n0.212774 0.854486 0.068791 V\n0.712774 0.645514 0.931209 V\n0.787226 0.145514 0.568791 V\n0.466640 0.630223 0.413680 P\n0.033360 0.130223 0.086320 P\n0.533360 0.369777 0.913680 P\n0.966640 0.869777 0.586320 P\n0.533360 0.369777 0.586320 P\n0.966640 0.869777 0.913680 P\n0.466640 0.630223 0.086320 P\n0.033360 0.130223 0.413680 P\n0.789343 0.297470 0.250000 H\n0.710657 0.797470 0.250000 H\n0.210657 0.702530 0.750000 H\n0.289343 0.202530 0.750000 H\n0.863735 0.910191 0.250000 H\n0.636265 0.410191 0.250000 H\n0.136265 0.089809 0.750000 H\n0.363735 0.589809 0.750000 H\n0.533565 0.952538 0.176829 H\n0.966435 0.452538 0.323171 H\n0.466435 0.047462 0.676829 H\n0.033565 0.547462 0.823171 H\n0.466435 0.047462 0.823171 H\n0.033565 0.547462 0.676829 H\n0.533565 0.952538 0.323171 H\n0.966435 0.452538 0.176829 H\n0.689951 0.061530 0.175406 H\n0.810049 0.561530 0.324594 H\n0.310049 0.938470 0.675406 H\n0.189951 0.438470 0.824594 H\n0.310049 0.938470 0.824594 H\n0.189951 0.438470 0.675406 H\n0.689951 0.061530 0.324594 H\n0.810049 0.561530 0.175406 H\n0.843790 0.912745 0.098660 H\n0.656210 0.412745 0.401340 H\n0.156210 0.087255 0.598660 H\n0.343790 0.587255 0.901340 H\n0.156210 0.087255 0.901340 H\n0.343790 0.587255 0.598660 H\n0.843790 0.912745 0.401340 H\n0.656210 0.412745 0.098660 H\n0.677884 0.954868 0.053074 H\n0.822116 0.454868 0.446926 H\n0.322116 0.045132 0.553074 H\n0.177884 0.545132 0.946926 H\n0.322116 0.045132 0.946926 H\n0.177884 0.545132 0.553074 H\n0.677884 0.954868 0.446926 H\n0.822116 0.454868 0.053074 H\n0.691549 0.812774 0.093758 H\n0.808451 0.312774 0.406242 H\n0.308451 0.187226 0.593758 H\n0.191549 0.687226 0.906242 H\n0.308451 0.187226 0.906242 H\n0.191549 0.687226 0.593758 H\n0.691549 0.812774 0.406242 H\n0.808451 0.312774 0.093758 H\n0.765295 0.398982 0.250000 C\n0.734705 0.898982 0.250000 C\n0.234705 0.601018 0.750000 C\n0.265295 0.101018 0.750000 C\n0.837601 0.461032 0.177188 C\n0.662399 0.961032 0.322812 C\n0.162399 0.538968 0.677188 C\n0.337601 0.038968 0.822812 C\n0.162399 0.538968 0.822812 C\n0.337601 0.038968 0.677188 C\n0.837601 0.461032 0.322812 C\n0.662399 0.961032 0.177188 C\n0.722008 0.906353 0.101960 N\n0.777992 0.406353 0.398040 N\n0.277992 0.093647 0.601960 N\n0.222008 0.593647 0.898040 N\n0.277992 0.093647 0.898040 N\n0.222008 0.593647 0.601960 N\n0.722008 0.906353 0.398040 N\n0.777992 0.406353 0.101960 N\n0.448676 0.484979 0.414403 O\n0.051324 0.984979 0.085597 O\n0.551324 0.515021 0.914403 O\n0.948676 0.015021 0.585597 O\n0.551324 0.515021 0.585597 O\n0.948676 0.015021 0.914403 O\n0.448676 0.484979 0.085597 O\n0.051324 0.984979 0.414403 O\n0.623432 0.665027 0.454984 O\n0.876568 0.165027 0.045016 O\n0.376568 0.334973 0.954984 O\n0.123432 0.834973 0.545016 O\n0.376568 0.334973 0.545016 O\n0.123432 0.834973 0.954984 O\n0.623432 0.665027 0.045016 O\n0.876568 0.165027 0.454984 O\n0.324552 0.694469 0.453830 O\n0.175448 0.194469 0.046170 O\n0.675448 0.305531 0.953830 O\n0.824552 0.805531 0.546170 O\n0.675448 0.305531 0.546170 O\n0.824552 0.805531 0.953830 O\n0.324552 0.694469 0.046170 O\n0.175448 0.194469 0.453830 O\n0.483256 0.673479 0.326170 O\n0.016744 0.173479 0.173830 O\n0.516744 0.326521 0.826170 O\n0.983256 0.826521 0.673830 O\n0.516744 0.326521 0.673830 O\n0.983256 0.826521 0.826170 O\n0.483256 0.673479 0.173830 O\n0.016744 0.173479 0.326170 O\n0.254299 0.831701 0.171903 O\n0.245701 0.331701 0.328097 O\n0.745701 0.168299 0.671903 O\n0.754299 0.668299 0.828097 O\n0.745701 0.168299 0.828097 O\n0.754299 0.668299 0.671903 O\n0.254299 0.831701 0.328097 O\n0.245701 0.331701 0.171903 O\n0.194247 0.610213 0.250000 O\n0.305753 0.110213 0.250000 O\n0.805753 0.389787 0.750000 O\n0.694247 0.889787 0.750000 O\n0.351645 0.951183 0.038914 O\n0.148355 0.451183 0.461086 O\n0.648355 0.048817 0.538914 O\n0.851645 0.548817 0.961086 O\n0.648355 0.048817 0.961086 O\n0.851645 0.548817 0.538914 O\n0.351645 0.951183 0.461086 O\n0.148355 0.451183 0.038914 O\n0.025777 0.736185 0.092536 O\n0.474223 0.236185 0.407464 O\n0.974223 0.263815 0.592536 O\n0.525777 0.763815 0.907464 O\n0.974223 0.263815 0.907464 O\n0.525777 0.763815 0.592536 O\n0.025777 0.736185 0.407464 O\n0.474223 0.236185 0.092536 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-V",
"density": 2.301369174796623,
"density_atomic": 0.09658797948586,
"volume": 1532.2817682677219,
"volume_molar": 6.234876008439137,
"formula_full": "V12 P8 H48 C12 N8 O60",
"formula_reduced": "V3P2H12C3N2O15",
"formula_anonymous": "A2B2C3D3E12F15",
"energy": -982.97287685,
"energy_per_atom": -6.641708627364865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.46487685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.8437456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.875000Z",
"spacegroup": 62
},
{
"id": "mp-1200015",
"created_at": "2022-09-04T14:46:02.120049Z",
"structure_string": "Bi24 N24 O108\n1.0\n13.784689 0.000000 0.000000\n0.000000 9.450281 0.000000\n0.000000 8.780341 18.005221\nBi N O\n24 24 108\ndirect\n0.113307 0.888504 0.135781 Bi\n0.613307 0.111496 0.364219 Bi\n0.886693 0.111496 0.864219 Bi\n0.386693 0.888504 0.635781 Bi\n0.402115 0.872342 0.146799 Bi\n0.902115 0.127658 0.353201 Bi\n0.597885 0.127658 0.853201 Bi\n0.097885 0.872342 0.646799 Bi\n0.269720 0.847549 0.992367 Bi\n0.769720 0.152451 0.507633 Bi\n0.730280 0.152451 0.007633 Bi\n0.230280 0.847549 0.492367 Bi\n0.240944 0.547833 0.276817 Bi\n0.740944 0.452167 0.223183 Bi\n0.759056 0.452167 0.723183 Bi\n0.259056 0.547833 0.776817 Bi\n0.383963 0.494337 0.134712 Bi\n0.883963 0.505663 0.365288 Bi\n0.616037 0.505663 0.865288 Bi\n0.116037 0.494337 0.634712 Bi\n0.120719 0.495493 0.125065 Bi\n0.620719 0.504507 0.374935 Bi\n0.879281 0.504507 0.874935 Bi\n0.379281 0.495493 0.625065 Bi\n0.392314 0.483296 0.454362 N\n0.892314 0.516704 0.045638 N\n0.607686 0.516704 0.545638 N\n0.107686 0.483296 0.954362 N\n0.395981 0.257492 0.051518 N\n0.895981 0.742508 0.448482 N\n0.604019 0.742508 0.948482 N\n0.104019 0.257492 0.551518 N\n0.149123 0.701715 0.378849 N\n0.649123 0.298285 0.121151 N\n0.850877 0.298285 0.621151 N\n0.350877 0.701715 0.878849 N\n0.058589 0.132840 0.212543 N\n0.558589 0.867160 0.287457 N\n0.941411 0.867160 0.787457 N\n0.441411 0.132840 0.712543 N\n0.377183 0.114383 0.319301 N\n0.877183 0.885617 0.180699 N\n0.622817 0.885617 0.680699 N\n0.122817 0.114383 0.819301 N\n0.143145 0.202310 0.382092 N\n0.643145 0.797690 0.117908 N\n0.856855 0.797690 0.617908 N\n0.356855 0.202310 0.882092 N\n0.259280 0.931370 0.083445 O\n0.759280 0.068630 0.416555 O\n0.740720 0.068630 0.916555 O\n0.240720 0.931370 0.583445 O\n0.121830 0.625459 0.194432 O\n0.621830 0.374541 0.305568 O\n0.878170 0.374541 0.805568 O\n0.378170 0.625459 0.694432 O\n0.378519 0.612354 0.207807 O\n0.878519 0.387646 0.292193 O\n0.621481 0.387646 0.792193 O\n0.121481 0.612354 0.707807 O\n0.256107 0.592648 0.061255 O\n0.756107 0.407352 0.438745 O\n0.743893 0.407352 0.938745 O\n0.243893 0.592648 0.561255 O\n0.246440 0.405852 0.204410 O\n0.746440 0.594148 0.295590 O\n0.753560 0.594148 0.795590 O\n0.253560 0.405852 0.704410 O\n0.251460 0.820912 0.214485 O\n0.751460 0.179088 0.285515 O\n0.748540 0.179088 0.785515 O\n0.248540 0.820912 0.714485 O\n0.403895 0.767236 0.065503 O\n0.903895 0.232764 0.434497 O\n0.596105 0.232764 0.934497 O\n0.096105 0.767236 0.565503 O\n0.110398 0.792078 0.049632 O\n0.610398 0.207922 0.450368 O\n0.889602 0.207922 0.950368 O\n0.389602 0.792078 0.549632 O\n0.346628 0.378323 0.506716 O\n0.846628 0.621677 0.993284 O\n0.653372 0.621677 0.493284 O\n0.153372 0.378323 0.006716 O\n0.424044 0.602730 0.459535 O\n0.924044 0.397270 0.040465 O\n0.575956 0.397270 0.540465 O\n0.075956 0.602730 0.959535 O\n0.408207 0.467033 0.395497 O\n0.908207 0.532967 0.104503 O\n0.591793 0.532967 0.604503 O\n0.091793 0.467033 0.895497 O\n0.404718 0.402299 0.011878 O\n0.904718 0.597701 0.488122 O\n0.595282 0.597701 0.988122 O\n0.095282 0.402299 0.511878 O\n0.422722 0.159817 0.027313 O\n0.922722 0.840183 0.472687 O\n0.577278 0.840183 0.972687 O\n0.077278 0.159817 0.527313 O\n0.361246 0.205251 0.116768 O\n0.861246 0.794749 0.383232 O\n0.638754 0.794749 0.883232 O\n0.138754 0.205251 0.616768 O\n0.240626 0.708678 0.376367 O\n0.740626 0.291322 0.123633 O\n0.759374 0.291322 0.623633 O\n0.259374 0.708678 0.876367 O\n0.102338 0.751930 0.418298 O\n0.602338 0.248070 0.081702 O\n0.897662 0.248070 0.581702 O\n0.397662 0.751930 0.918298 O\n0.103561 0.643332 0.341306 O\n0.603561 0.356668 0.158694 O\n0.896439 0.356668 0.658694 O\n0.396439 0.643332 0.841306 O\n0.029078 0.994426 0.247633 O\n0.529078 0.005574 0.252367 O\n0.970922 0.005574 0.752367 O\n0.470922 0.994426 0.747633 O\n0.028367 0.241298 0.229521 O\n0.528367 0.758702 0.270479 O\n0.971633 0.758702 0.770479 O\n0.471633 0.241298 0.729521 O\n0.118679 0.170232 0.159177 O\n0.618679 0.829768 0.340823 O\n0.881321 0.829768 0.840823 O\n0.381321 0.170232 0.659177 O\n0.396031 0.997834 0.380281 O\n0.896031 0.002166 0.119719 O\n0.603969 0.002166 0.619719 O\n0.103969 0.997834 0.880281 O\n0.434080 0.231775 0.293788 O\n0.934080 0.768225 0.206212 O\n0.565920 0.768225 0.706212 O\n0.065920 0.231775 0.793788 O\n0.302026 0.111995 0.284640 O\n0.802026 0.888005 0.215360 O\n0.697974 0.888005 0.715360 O\n0.197974 0.111995 0.784640 O\n0.094333 0.075516 0.403027 O\n0.594333 0.924484 0.096973 O\n0.905667 0.924484 0.596973 O\n0.405667 0.075516 0.903027 O\n0.229454 0.198189 0.403271 O\n0.729454 0.801811 0.096729 O\n0.770546 0.801811 0.596729 O\n0.270546 0.198189 0.903271 O\n0.103384 0.331864 0.339546 O\n0.603384 0.668136 0.160454 O\n0.896616 0.668136 0.660454 O\n0.396616 0.331864 0.839546 O\n0.052618 0.055745 0.012055 O\n0.552618 0.944255 0.487945 O\n0.947382 0.944255 0.987945 O\n0.447382 0.055745 0.512055 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Bi",
"N",
"O"
],
"chemical_system": "Bi-N-O",
"density": 5.012094347245782,
"density_atomic": 0.0665096170738669,
"volume": 2345.525457269485,
"volume_molar": 9.054541320410387,
"formula_full": "Bi24 N24 O108",
"formula_reduced": "Bi2N2O9",
"formula_anonymous": "A2B2C9",
"energy": -982.39027234,
"energy_per_atom": -6.297373540641026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.19427234,
"band_gap": 0.0106,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7829235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.731000Z",
"spacegroup": 14
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-560239",
"created_at": "2022-09-04T14:42:42.204129Z",
"structure_string": "K12 Ti12 P20 O80\n1.0\n6.367798 0.000000 0.000000\n0.000000 14.877594 0.000000\n0.000000 0.000000 18.342340\nK Ti P O\n12 12 20 80\ndirect\n0.342697 0.747266 0.178056 K\n0.621429 0.519989 0.847200 K\n0.657303 0.247266 0.821944 K\n0.362173 0.468722 0.145768 K\n0.637827 0.468722 0.645768 K\n0.378571 0.519989 0.347200 K\n0.637827 0.968722 0.854232 K\n0.621429 0.019989 0.652800 K\n0.378571 0.019989 0.152800 K\n0.657303 0.747266 0.678056 K\n0.362173 0.968722 0.354232 K\n0.342697 0.247266 0.321944 K\n0.753980 0.854996 0.053147 Ti\n0.750402 0.250174 0.148474 Ti\n0.248931 0.116983 0.957538 Ti\n0.246020 0.354996 0.946853 Ti\n0.249598 0.750174 0.851526 Ti\n0.249598 0.250174 0.648474 Ti\n0.751069 0.116983 0.457538 Ti\n0.248931 0.616983 0.542462 Ti\n0.753980 0.354996 0.446853 Ti\n0.751069 0.616983 0.042462 Ti\n0.750402 0.750174 0.351526 Ti\n0.246020 0.854996 0.553147 Ti\n0.135854 0.098074 0.779911 P\n0.253365 0.089255 0.512592 P\n0.254741 0.884549 0.005752 P\n0.254741 0.384549 0.494248 P\n0.866347 0.407847 0.272249 P\n0.866347 0.907847 0.227751 P\n0.864146 0.598074 0.220089 P\n0.747576 0.245215 0.604060 P\n0.746635 0.089255 0.012592 P\n0.133653 0.907847 0.727751 P\n0.745259 0.384549 0.994248 P\n0.133653 0.407847 0.772249 P\n0.747576 0.745215 0.895940 P\n0.745259 0.884549 0.505752 P\n0.864146 0.098074 0.279911 P\n0.135854 0.598074 0.720089 P\n0.252424 0.745215 0.395940 P\n0.253365 0.589255 0.987408 P\n0.746635 0.589255 0.487408 P\n0.252424 0.245215 0.104060 P\n0.248729 0.676370 0.759733 O\n0.262324 0.984572 0.986904 O\n0.053032 0.112453 0.468932 O\n0.248561 0.079759 0.853464 O\n0.250747 0.734009 0.570114 O\n0.248561 0.579759 0.646536 O\n0.944032 0.861353 0.550131 O\n0.736835 0.326625 0.064185 O\n0.049375 0.746840 0.349716 O\n0.248729 0.176370 0.740267 O\n0.751271 0.676370 0.259733 O\n0.946968 0.112453 0.968932 O\n0.898054 0.401986 0.772849 O\n0.749911 0.877828 0.158159 O\n0.562736 0.113182 0.960283 O\n0.246567 0.362751 0.707118 O\n0.736593 0.155323 0.562548 O\n0.736835 0.826625 0.435815 O\n0.440068 0.860014 0.056772 O\n0.562777 0.251003 0.658944 O\n0.900333 0.102533 0.783871 O\n0.751271 0.176370 0.240267 O\n0.950625 0.746840 0.849716 O\n0.753433 0.362751 0.207118 O\n0.946968 0.612453 0.531068 O\n0.739095 0.988748 0.031010 O\n0.751439 0.579759 0.146536 O\n0.950625 0.246840 0.650284 O\n0.739095 0.488748 0.468990 O\n0.101946 0.401986 0.272849 O\n0.263165 0.826625 0.935815 O\n0.266411 0.143548 0.584941 O\n0.256136 0.828880 0.445934 O\n0.733589 0.643548 0.415059 O\n0.263407 0.655323 0.437452 O\n0.440068 0.360014 0.443228 O\n0.246567 0.862751 0.792882 O\n0.211165 0.512552 0.769513 O\n0.055968 0.361353 0.449869 O\n0.055968 0.861353 0.050131 O\n0.788835 0.512552 0.269513 O\n0.437223 0.251003 0.158944 O\n0.944032 0.361353 0.949869 O\n0.743864 0.328880 0.554066 O\n0.562777 0.751003 0.841056 O\n0.898054 0.901986 0.727151 O\n0.101946 0.901986 0.227151 O\n0.250747 0.234009 0.929886 O\n0.099667 0.102533 0.283871 O\n0.049375 0.246840 0.150284 O\n0.437264 0.113182 0.460283 O\n0.262324 0.484572 0.513096 O\n0.263407 0.155323 0.062548 O\n0.250089 0.877828 0.658159 O\n0.737676 0.484572 0.013096 O\n0.260905 0.988748 0.531010 O\n0.250089 0.377828 0.841841 O\n0.260905 0.488748 0.968990 O\n0.559932 0.860014 0.556772 O\n0.266411 0.643548 0.915059 O\n0.437264 0.613182 0.039717 O\n0.559932 0.360014 0.943228 O\n0.562736 0.613182 0.539717 O\n0.753433 0.862751 0.292882 O\n0.743864 0.828880 0.945934 O\n0.099667 0.602533 0.216129 O\n0.737676 0.984572 0.486904 O\n0.900333 0.602533 0.716129 O\n0.749911 0.377828 0.341841 O\n0.751439 0.079759 0.353464 O\n0.736593 0.655323 0.937452 O\n0.437223 0.751003 0.341056 O\n0.749253 0.734009 0.070114 O\n0.788835 0.012552 0.230487 O\n0.263165 0.326625 0.564185 O\n0.256136 0.328880 0.054066 O\n0.211165 0.012552 0.730487 O\n0.053032 0.612453 0.031068 O\n0.749253 0.234009 0.429886 O\n0.733589 0.143548 0.084941 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti",
"density": 2.81231678342646,
"density_atomic": 0.07135837714523377,
"volume": 1737.7076800335042,
"volume_molar": 8.439290523302262,
"formula_full": "K12 Ti12 P20 O80",
"formula_reduced": "K3Ti3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -981.86163865,
"energy_per_atom": -7.918239021370968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.90163865,
"band_gap": 2.5785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4166226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.800000Z",
"spacegroup": 29
},
{
"id": "mp-1205251",
"created_at": "2022-09-04T14:42:41.550036Z",
"structure_string": "Si4 B2 H36 C62 S2 O6 F46\n1.0\n10.637004 0.000000 0.000000\n3.114692 13.361414 0.000000\n2.055425 5.416383 14.375628\nSi B H C S O F\n4 2 36 62 2 6 46\ndirect\n0.234815 0.295118 0.985440 Si\n0.765185 0.704882 0.014560 Si\n0.019301 0.256224 0.340770 Si\n0.980699 0.743776 0.659230 Si\n0.771720 0.225897 0.741154 B\n0.228280 0.774103 0.258846 B\n0.374002 0.430631 0.927574 H\n0.625998 0.569369 0.072426 H\n0.261240 0.448280 0.845560 H\n0.738760 0.551720 0.154440 H\n0.208810 0.491308 0.942265 H\n0.791190 0.508692 0.057735 H\n0.331796 0.105124 0.016972 H\n0.668204 0.894876 0.983028 H\n0.345352 0.184491 0.896522 H\n0.654648 0.815509 0.103478 H\n0.451627 0.186714 0.974564 H\n0.548373 0.813286 0.025436 H\n0.999219 0.353178 0.009583 H\n0.000781 0.646822 0.990417 H\n0.035387 0.291455 0.924583 H\n0.964613 0.708545 0.075417 H\n0.045015 0.210228 0.044364 H\n0.954985 0.789772 0.955636 H\n0.166211 0.132081 0.463407 H\n0.833789 0.867919 0.536593 H\n0.002033 0.117963 0.492119 H\n0.997967 0.882037 0.507881 H\n0.094838 0.062474 0.411146 H\n0.905162 0.937526 0.588854 H\n0.994292 0.451778 0.300888 H\n0.005708 0.548222 0.699112 H\n0.914270 0.389453 0.408843 H\n0.085730 0.610547 0.591157 H\n0.084185 0.379094 0.402831 H\n0.915815 0.620906 0.597169 H\n0.905426 0.179480 0.259328 H\n0.094574 0.820520 0.740672 H\n0.797995 0.250471 0.323465 H\n0.202005 0.749529 0.676535 H\n0.867313 0.322971 0.213967 H\n0.132687 0.677029 0.786033 H\n0.931926 0.211418 0.721768 C\n0.068074 0.788582 0.278232 C\n0.016816 0.132133 0.695133 C\n0.983184 0.867867 0.304867 C\n0.151036 0.124412 0.682809 C\n0.848964 0.875588 0.317191 C\n0.207928 0.196568 0.700381 C\n0.792072 0.803432 0.299619 C\n0.128459 0.275012 0.730202 C\n0.871541 0.724988 0.269798 C\n0.995458 0.280352 0.739749 C\n0.004542 0.719648 0.260251 C\n0.758695 0.196081 0.856423 C\n0.241305 0.803919 0.143577 C\n0.811340 0.092639 0.914776 C\n0.188660 0.907361 0.085224 C\n0.818238 0.060535 0.010791 C\n0.181762 0.939465 0.989209 C\n0.772362 0.134856 0.054715 C\n0.227638 0.865144 0.945285 C\n0.719414 0.238957 0.000487 C\n0.280586 0.761043 0.999513 C\n0.713743 0.266967 0.904412 C\n0.286257 0.733033 0.095588 C\n0.707184 0.147494 0.706609 C\n0.292816 0.852506 0.293391 C\n0.627358 0.076024 0.760020 C\n0.372642 0.923976 0.239980 C\n0.574879 0.013154 0.726414 C\n0.425121 0.986846 0.273586 C\n0.597490 0.022100 0.633531 C\n0.402510 0.977900 0.366469 C\n0.672267 0.095135 0.575969 C\n0.327733 0.904865 0.424031 C\n0.724128 0.154471 0.613419 C\n0.275872 0.845529 0.386581 C\n0.694797 0.348566 0.680453 C\n0.305203 0.651434 0.319547 C\n0.747282 0.425025 0.605074 C\n0.252718 0.574975 0.394926 C\n0.676837 0.524569 0.553007 C\n0.323163 0.475431 0.446993 C\n0.545586 0.552289 0.574426 C\n0.454414 0.447711 0.425574 C\n0.487435 0.478719 0.647875 C\n0.512565 0.521281 0.352125 C\n0.561791 0.380339 0.697539 C\n0.438209 0.619661 0.302461 C\n0.358733 0.356728 0.204038 C\n0.641267 0.643272 0.795962 C\n0.273283 0.429391 0.919752 C\n0.726717 0.570609 0.080248 C\n0.352130 0.181788 0.967554 C\n0.647870 0.818212 0.032446 C\n0.062077 0.286759 0.992259 C\n0.937923 0.713241 0.007741 C\n0.077469 0.130199 0.435563 C\n0.922531 0.869801 0.564437 C\n0.003080 0.380938 0.364816 C\n0.996920 0.619062 0.635184 C\n0.886079 0.252013 0.277240 C\n0.113921 0.747987 0.722760 C\n0.207774 0.333176 0.170066 S\n0.792226 0.666824 0.829934 S\n0.262216 0.271329 0.106873 O\n0.737784 0.728671 0.893127 O\n0.161539 0.254719 0.258520 O\n0.838461 0.745281 0.741480 O\n0.121421 0.432851 0.130929 O\n0.878579 0.567149 0.869071 O\n0.416499 0.416411 0.126333 F\n0.583501 0.583589 0.873667 F\n0.437771 0.263610 0.244111 F\n0.562229 0.736390 0.755889 F\n0.322282 0.409177 0.263820 F\n0.677718 0.590823 0.736180 F\n0.972989 0.054260 0.679277 F\n0.027011 0.945740 0.320723 F\n0.226469 0.046781 0.654603 F\n0.773531 0.953219 0.345397 F\n0.337159 0.190211 0.689951 F\n0.662841 0.809789 0.310049 F\n0.181474 0.345220 0.749926 F\n0.818526 0.654780 0.250074 F\n0.925230 0.360714 0.768446 F\n0.074770 0.639286 0.231554 F\n0.861193 0.014814 0.877736 F\n0.138807 0.985186 0.122264 F\n0.870146 0.958204 0.061740 F\n0.129854 0.041796 0.938260 F\n0.780784 0.107055 0.147249 F\n0.219216 0.892945 0.852751 F\n0.675217 0.313414 0.041426 F\n0.324783 0.686586 0.958574 F\n0.661792 0.371793 0.859221 F\n0.338208 0.628207 0.140779 F\n0.593348 0.063241 0.851109 F\n0.406652 0.936759 0.148891 F\n0.499491 0.944965 0.783427 F\n0.500509 0.055035 0.216573 F\n0.547661 0.962116 0.599765 F\n0.452339 0.037884 0.400235 F\n0.695052 0.106623 0.484813 F\n0.304948 0.893377 0.515187 F\n0.798400 0.222506 0.552436 F\n0.201600 0.777494 0.447564 F\n0.874381 0.407297 0.576060 F\n0.125619 0.592703 0.423940 F\n0.735877 0.594697 0.481797 F\n0.264123 0.405303 0.518203 F\n0.476003 0.648296 0.525339 F\n0.523997 0.351704 0.474661 F\n0.359376 0.504584 0.670111 F\n0.640624 0.495416 0.329889 F\n0.497123 0.312953 0.767826 F\n0.502877 0.687047 0.232174 F\n",
"nsites": 158,
"nelements": 7,
"elements": [
"Si",
"B",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-S-Si",
"density": 1.5839987437396499,
"density_atomic": 0.07733187098763097,
"volume": 2043.1420833626498,
"volume_molar": 7.787398239676918,
"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
"formula_reduced": "Si2BH18C31SO3F23",
"formula_anonymous": "ABC2D3E18F23G31",
"energy": -981.71361592,
"energy_per_atom": -6.2133773159493675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.33961592,
"band_gap": 3.5495,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.528000Z",
"spacegroup": 2
},
{
"id": "mp-1209045",
"created_at": "2022-09-04T14:40:14.307510Z",
"structure_string": "U8 P24 O88\n1.0\n8.768458 0.000000 0.000000\n0.000000 10.181497 0.000000\n0.000000 1.383984 21.032926\nU P O\n8 24 88\ndirect\n0.878760 0.799627 0.597374 U\n0.121240 0.200373 0.402626 U\n0.378760 0.200373 0.902626 U\n0.621240 0.799627 0.097374 U\n0.119084 0.711913 0.856173 U\n0.880916 0.288087 0.143827 U\n0.619084 0.288087 0.643827 U\n0.380916 0.711913 0.356173 U\n0.251075 0.362107 0.552587 P\n0.748925 0.637893 0.447413 P\n0.751075 0.637893 0.947413 P\n0.248925 0.362107 0.052587 P\n0.788324 0.853240 0.767075 P\n0.211676 0.146760 0.232925 P\n0.288324 0.146760 0.732925 P\n0.711676 0.853240 0.267075 P\n0.220413 0.878180 0.690918 P\n0.779587 0.121820 0.309082 P\n0.720413 0.121820 0.809082 P\n0.279587 0.878180 0.190918 P\n0.049282 0.300302 0.666430 P\n0.950718 0.699698 0.333570 P\n0.549282 0.699698 0.833570 P\n0.450718 0.300302 0.166430 P\n0.446063 0.800857 0.597135 P\n0.553937 0.199143 0.402865 P\n0.946063 0.199143 0.902865 P\n0.053937 0.800857 0.097135 P\n0.224270 0.649293 0.522203 P\n0.775730 0.350707 0.477797 P\n0.724270 0.350707 0.977797 P\n0.275730 0.649293 0.022203 P\n0.112959 0.184965 0.715092 O\n0.887041 0.815035 0.284908 O\n0.612959 0.815035 0.784908 O\n0.387041 0.184965 0.215092 O\n0.782572 0.688537 0.511062 O\n0.217428 0.311463 0.488938 O\n0.282572 0.311463 0.988938 O\n0.717428 0.688537 0.011062 O\n0.916817 0.646802 0.642233 O\n0.083183 0.353198 0.357767 O\n0.416817 0.353198 0.857767 O\n0.583183 0.646802 0.142233 O\n0.073568 0.432958 0.692139 O\n0.926432 0.567042 0.307861 O\n0.573568 0.567042 0.807861 O\n0.426432 0.432958 0.192139 O\n0.179881 0.507700 0.555321 O\n0.820119 0.492300 0.444679 O\n0.679881 0.492300 0.944679 O\n0.320119 0.507700 0.055321 O\n0.145654 0.279436 0.603105 O\n0.854346 0.720564 0.396895 O\n0.645654 0.720564 0.896895 O\n0.354346 0.279436 0.103105 O\n0.798154 0.882587 0.696775 O\n0.201846 0.117413 0.303225 O\n0.298154 0.117413 0.803225 O\n0.701846 0.882587 0.196775 O\n0.413041 0.361445 0.575344 O\n0.586959 0.638555 0.424656 O\n0.913041 0.638555 0.924656 O\n0.086959 0.361445 0.075344 O\n0.846759 0.953092 0.553237 O\n0.153241 0.046908 0.446763 O\n0.346759 0.046908 0.946763 O\n0.653241 0.953092 0.053237 O\n0.811419 0.985795 0.803132 O\n0.188581 0.014205 0.196868 O\n0.311419 0.014205 0.696868 O\n0.688581 0.985795 0.303132 O\n0.378026 0.681651 0.560622 O\n0.621974 0.318349 0.439378 O\n0.878026 0.318349 0.939378 O\n0.121974 0.681651 0.060622 O\n0.230581 0.634991 0.954433 O\n0.769419 0.365009 0.045567 O\n0.730581 0.365009 0.545567 O\n0.269419 0.634991 0.454433 O\n0.890996 0.750511 0.798598 O\n0.109004 0.249489 0.201402 O\n0.390996 0.249489 0.701402 O\n0.609004 0.750511 0.298598 O\n0.136182 0.550592 0.827719 O\n0.863818 0.449408 0.172281 O\n0.636182 0.449408 0.672281 O\n0.363818 0.550592 0.327719 O\n0.095072 0.899721 0.642593 O\n0.904928 0.100279 0.357407 O\n0.595072 0.100279 0.857407 O\n0.404928 0.899721 0.142593 O\n0.353490 0.788857 0.663435 O\n0.646510 0.211143 0.336565 O\n0.853490 0.211143 0.836565 O\n0.146510 0.788857 0.163435 O\n0.096413 0.872567 0.885481 O\n0.903587 0.127433 0.114519 O\n0.596413 0.127433 0.614519 O\n0.403587 0.872567 0.385481 O\n0.098299 0.742203 0.536408 O\n0.901701 0.257797 0.463592 O\n0.598299 0.257797 0.963592 O\n0.401701 0.742203 0.036408 O\n0.179320 0.818976 0.755299 O\n0.820680 0.181024 0.244701 O\n0.679320 0.181024 0.744701 O\n0.320680 0.818976 0.255299 O\n0.386470 0.735255 0.847547 O\n0.613530 0.264745 0.152453 O\n0.886470 0.264745 0.652453 O\n0.113530 0.735255 0.347547 O\n0.421893 0.931509 0.560702 O\n0.578107 0.068491 0.439298 O\n0.921893 0.068491 0.939298 O\n0.078107 0.931509 0.060702 O\n0.889897 0.767672 0.112225 O\n0.110103 0.232328 0.887775 O\n0.389897 0.232328 0.387775 O\n0.610103 0.767672 0.612225 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 3.586444941792453,
"density_atomic": 0.0639067436062295,
"volume": 1877.7361077791272,
"volume_molar": 9.42332595931703,
"formula_full": "U8 P24 O88",
"formula_reduced": "UP3O11",
"formula_anonymous": "AB3C11",
"energy": -981.61222118,
"energy_per_atom": -8.180101843166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.15622118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0164747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.579000Z",
"spacegroup": 14
},
{
"id": "mp-648774",
"created_at": "2022-09-04T14:43:59.295682Z",
"structure_string": "Zr48 Cl120\n1.0\n17.792129 0.000000 -6.290468\n-8.896065 15.408436 -6.290468\n0.000000 0.000000 18.871403\nZr Cl\n48 120\ndirect\n0.972677 0.953140 0.855472 Zr\n0.882794 0.027323 0.480463 Zr\n0.097669 0.453140 0.480463 Zr\n0.402331 0.019537 0.046860 Zr\n0.355472 0.453140 0.472677 Zr\n0.472677 0.355472 0.453140 Zr\n0.855472 0.382794 0.902331 Zr\n0.617206 0.019537 0.472677 Zr\n0.046860 0.402331 0.019537 Zr\n0.027323 0.046860 0.144528 Zr\n0.644528 0.597669 0.117206 Zr\n0.953140 0.855472 0.972677 Zr\n0.144528 0.617206 0.097669 Zr\n0.546860 0.527323 0.644528 Zr\n0.644528 0.546860 0.527323 Zr\n0.355472 0.402331 0.882794 Zr\n0.480463 0.882794 0.027323 Zr\n0.019537 0.046860 0.402331 Zr\n0.882794 0.355472 0.402331 Zr\n0.617206 0.097669 0.144528 Zr\n0.519537 0.117206 0.972677 Zr\n0.453140 0.480463 0.097669 Zr\n0.453140 0.472677 0.355472 Zr\n0.980463 0.527323 0.382794 Zr\n0.972677 0.519537 0.117206 Zr\n0.980463 0.953140 0.597669 Zr\n0.019537 0.472677 0.617206 Zr\n0.902331 0.546860 0.519537 Zr\n0.402331 0.882794 0.355472 Zr\n0.597669 0.117206 0.644528 Zr\n0.117206 0.644528 0.597669 Zr\n0.046860 0.144528 0.027323 Zr\n0.472677 0.617206 0.019537 Zr\n0.597669 0.980463 0.953140 Zr\n0.855472 0.972677 0.953140 Zr\n0.902331 0.855472 0.382794 Zr\n0.953140 0.597669 0.980463 Zr\n0.527323 0.382794 0.980463 Zr\n0.527323 0.644528 0.546860 Zr\n0.097669 0.144528 0.617206 Zr\n0.382794 0.980463 0.527323 Zr\n0.117206 0.972677 0.519537 Zr\n0.519537 0.902331 0.546860 Zr\n0.382794 0.902331 0.855472 Zr\n0.546860 0.519537 0.902331 Zr\n0.144528 0.027323 0.046860 Zr\n0.480463 0.097669 0.453140 Zr\n0.027323 0.480463 0.882794 Zr\n0.316285 0.521422 0.895203 Cl\n0.641409 0.230616 0.127460 Cl\n0.269384 0.858591 0.372540 Cl\n0.478578 0.873781 0.794863 Cl\n0.896844 0.127460 0.986051 Cl\n0.641409 0.910793 0.513949 Cl\n0.141409 0.627460 0.730616 Cl\n0.513949 0.372540 0.603156 Cl\n0.107061 0.303530 0.053530 Cl\n0.626219 0.104797 0.921082 Cl\n0.858591 0.372540 0.269384 Cl\n0.316285 0.294863 0.421082 Cl\n0.946470 0.892939 0.696470 Cl\n0.794863 0.478578 0.873781 Cl\n0.750000 0.196470 0.303530 Cl\n0.627460 0.396844 0.486051 Cl\n0.392939 0.446470 0.196470 Cl\n0.705137 0.578918 0.683715 Cl\n0.730616 0.089207 0.103156 Cl\n0.986051 0.896844 0.127460 Cl\n0.872540 0.358591 0.769384 Cl\n0.896844 0.269384 0.910793 Cl\n0.372540 0.269384 0.858591 Cl\n0.873781 0.794863 0.478578 Cl\n0.410793 0.141409 0.013949 Cl\n0.794863 0.816285 0.921082 Cl\n0.078918 0.373781 0.895203 Cl\n0.230616 0.127460 0.641409 Cl\n0.683715 0.705137 0.578918 Cl\n0.421082 0.316285 0.294863 Cl\n0.053530 0.446470 0.750000 Cl\n0.750000 0.053530 0.446470 Cl\n0.604797 0.978578 0.183715 Cl\n0.513949 0.641409 0.910793 Cl\n0.446470 0.196470 0.392939 Cl\n0.126219 0.205137 0.521422 Cl\n0.196470 0.303530 0.750000 Cl\n0.196470 0.392939 0.446470 Cl\n0.696470 0.946470 0.892939 Cl\n0.126219 0.421082 0.604797 Cl\n0.910793 0.896844 0.269384 Cl\n0.013949 0.103156 0.872540 Cl\n0.892939 0.696470 0.946470 Cl\n0.478578 0.104797 0.683715 Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 Cl\n0.769384 0.396844 0.410793 Cl\n0.089207 0.103156 0.730616 Cl\n0.910793 0.513949 0.641409 Cl\n0.627460 0.730616 0.141409 Cl\n0.921082 0.794863 0.816285 Cl\n0.696470 0.250000 0.803530 Cl\n0.183715 0.078918 0.205137 Cl\n0.978578 0.183715 0.604797 Cl\n0.250000 0.803530 0.696470 Cl\n0.127460 0.986051 0.896844 Cl\n0.873781 0.578918 0.395203 Cl\n0.183715 0.604797 0.978578 Cl\n0.089207 0.486051 0.358591 Cl\n0.803530 0.607061 0.553530 Cl\n0.978578 0.294863 0.373781 Cl\n0.986051 0.589207 0.858591 Cl\n0.521422 0.126219 0.205137 Cl\n0.127460 0.641409 0.230616 Cl\n0.578918 0.395203 0.873781 Cl\n0.553530 0.803530 0.607061 Cl\n0.104797 0.921082 0.626219 Cl\n0.895203 0.316285 0.521422 Cl\n0.446470 0.750000 0.053530 Cl\n0.205137 0.183715 0.078918 Cl\n0.626219 0.021422 0.705137 Cl\n0.269384 0.910793 0.896844 Cl\n0.141409 0.013949 0.410793 Cl\n0.872540 0.013949 0.103156 Cl\n0.395203 0.873781 0.578918 Cl\n0.421082 0.604797 0.126219 Cl\n0.053530 0.107061 0.303530 Cl\n0.486051 0.358591 0.089207 Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 2.77093160352719,
"density_atomic": 0.032472716056906284,
"volume": 5173.574015354648,
"volume_molar": 18.54523270996672,
"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
"energy_per_atom": -5.842433979702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -907.8489085899998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9866708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
}
]
}