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=135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=133",
"results": [
{
"id": "mp-728875",
"created_at": "2022-09-04T14:45:53.037676Z",
"structure_string": "P2 W24 O80\n1.0\n12.268020 0.000000 0.000000\n0.000000 12.268020 0.000000\n0.000000 0.000000 12.268020\nP W O\n2 24 80\ndirect\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.709891 0.709891 0.492167 W\n0.507833 0.709891 0.290109 W\n0.709891 0.507833 0.290109 W\n0.709891 0.290109 0.507833 W\n0.507833 0.290109 0.709891 W\n0.709891 0.492167 0.709891 W\n0.290109 0.709891 0.507833 W\n0.492167 0.709891 0.709891 W\n0.290109 0.507833 0.709891 W\n0.290109 0.290109 0.492167 W\n0.492167 0.290109 0.290109 W\n0.290109 0.492167 0.290109 W\n0.790109 0.790109 0.007833 W\n0.992167 0.790109 0.209891 W\n0.790109 0.992167 0.209891 W\n0.790109 0.209891 0.992167 W\n0.992167 0.209891 0.790109 W\n0.790109 0.007833 0.790109 W\n0.209891 0.790109 0.992167 W\n0.007833 0.790109 0.790109 W\n0.209891 0.992167 0.790109 W\n0.209891 0.209891 0.007833 W\n0.007833 0.209891 0.209891 W\n0.209891 0.007833 0.209891 W\n0.572898 0.572898 0.427102 O\n0.572898 0.427102 0.572898 O\n0.427102 0.572898 0.572898 O\n0.427102 0.427102 0.427102 O\n0.927102 0.927102 0.072898 O\n0.927102 0.072898 0.927102 O\n0.072898 0.927102 0.927102 O\n0.072898 0.072898 0.072898 O\n0.593994 0.593994 0.746240 O\n0.253760 0.593994 0.406006 O\n0.593994 0.253760 0.406006 O\n0.593994 0.406006 0.253760 O\n0.253760 0.406006 0.593994 O\n0.593994 0.746240 0.593994 O\n0.406006 0.593994 0.253760 O\n0.746240 0.593994 0.593994 O\n0.406006 0.253760 0.593994 O\n0.406006 0.406006 0.746240 O\n0.746240 0.406006 0.406006 O\n0.406006 0.746240 0.406006 O\n0.906006 0.906006 0.753760 O\n0.246240 0.906006 0.093994 O\n0.906006 0.246240 0.093994 O\n0.906006 0.093994 0.246240 O\n0.246240 0.093994 0.906006 O\n0.906006 0.753760 0.906006 O\n0.093994 0.906006 0.246240 O\n0.753760 0.906006 0.906006 O\n0.093994 0.246240 0.906006 O\n0.093994 0.093994 0.753760 O\n0.753760 0.093994 0.093994 O\n0.093994 0.753760 0.093994 O\n0.622994 0.622994 0.221780 O\n0.778220 0.622994 0.377006 O\n0.622994 0.778220 0.377006 O\n0.622994 0.377006 0.778220 O\n0.778220 0.377006 0.622994 O\n0.622994 0.221780 0.622994 O\n0.377006 0.622994 0.778220 O\n0.221780 0.622994 0.622994 O\n0.377006 0.778220 0.622994 O\n0.377006 0.377006 0.221780 O\n0.221780 0.377006 0.377006 O\n0.377006 0.221780 0.377006 O\n0.877006 0.877006 0.278220 O\n0.721780 0.877006 0.122994 O\n0.877006 0.721780 0.122994 O\n0.877006 0.122994 0.721780 O\n0.721780 0.122994 0.877006 O\n0.877006 0.278220 0.877006 O\n0.122994 0.877006 0.721780 O\n0.278220 0.877006 0.877006 O\n0.122994 0.721780 0.877006 O\n0.122994 0.122994 0.278220 O\n0.278220 0.122994 0.122994 O\n0.122994 0.278220 0.122994 O\n0.807391 0.807391 0.519255 O\n0.480745 0.807391 0.192609 O\n0.807391 0.480745 0.192609 O\n0.807391 0.192609 0.480745 O\n0.480745 0.192609 0.807391 O\n0.807391 0.519255 0.807391 O\n0.192609 0.807391 0.480745 O\n0.519255 0.807391 0.807391 O\n0.192609 0.480745 0.807391 O\n0.192609 0.192609 0.519255 O\n0.519255 0.192609 0.192609 O\n0.192609 0.519255 0.192609 O\n0.692609 0.692609 0.980745 O\n0.019255 0.692609 0.307391 O\n0.692609 0.019255 0.307391 O\n0.692609 0.307391 0.019255 O\n0.019255 0.307391 0.692609 O\n0.692609 0.980745 0.692609 O\n0.307391 0.692609 0.019255 O\n0.980745 0.692609 0.692609 O\n0.307391 0.019255 0.692609 O\n0.307391 0.307391 0.980745 O\n0.980745 0.307391 0.307391 O\n0.307391 0.980745 0.307391 O\n",
"nsites": 106,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.174876881762604,
"density_atomic": 0.0574093248273437,
"volume": 1846.3899430761617,
"volume_molar": 10.489830316087767,
"formula_full": "P2 W24 O80",
"formula_reduced": "P(W3O10)4",
"formula_anonymous": "AB12C40",
"energy": -932.53614373,
"energy_per_atom": -8.797510789905662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.06414373,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1095409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.500000Z",
"spacegroup": 224
},
{
"id": "mp-1245077",
"created_at": "2022-09-04T14:39:32.130569Z",
"structure_string": "W34 O68\n1.0\n11.814585 0.732219 -0.234491\n0.774530 12.431307 0.120289\n-0.240060 0.116339 11.543077\nW O\n34 68\ndirect\n0.562723 0.977788 0.527162 W\n0.753463 0.204872 0.052274 W\n0.313768 0.608450 0.181020 W\n0.847047 0.692673 0.453577 W\n0.395464 0.202699 0.300791 W\n0.719604 0.098956 0.743816 W\n0.090445 0.213171 0.134063 W\n0.008219 0.244124 0.697047 W\n0.983707 0.874618 0.989021 W\n0.021826 0.989263 0.766359 W\n0.814787 0.654056 0.930924 W\n0.057097 0.834257 0.496401 W\n0.585688 0.259854 0.480821 W\n0.254940 0.312885 0.873505 W\n0.591935 0.588387 0.775800 W\n0.610963 0.434431 0.243806 W\n0.851947 0.132724 0.512612 W\n0.519988 0.351170 0.787021 W\n0.999154 0.493782 0.703314 W\n0.781607 0.835110 0.702899 W\n0.294312 0.524298 0.732657 W\n0.521259 0.910326 0.898156 W\n0.658667 0.730131 0.193385 W\n0.832040 0.431881 0.473365 W\n0.382937 0.469547 0.414205 W\n0.067379 0.221477 0.442115 W\n0.356541 0.043733 0.727606 W\n0.410504 0.827459 0.153572 W\n0.937812 0.015549 0.248711 W\n0.413514 0.770814 0.663057 W\n0.524142 0.187454 0.045787 W\n0.220146 0.859965 0.883530 W\n0.203201 0.011236 0.296455 W\n0.936764 0.378297 0.214258 W\n0.309636 0.146298 0.832518 O\n0.742115 0.701167 0.759316 O\n0.862281 0.020308 0.396952 O\n0.558830 0.422094 0.408950 O\n0.111391 0.292666 0.580550 O\n0.688812 0.562611 0.912523 O\n0.911838 0.268767 0.090578 O\n0.856918 0.964494 0.719878 O\n0.139398 0.537142 0.655820 O\n0.531333 0.642100 0.628902 O\n0.798658 0.093692 0.159339 O\n0.980831 0.734099 0.390189 O\n0.895981 0.791350 0.892000 O\n0.078310 0.357834 0.792386 O\n0.434530 0.678313 0.102226 O\n0.961218 0.016156 0.941236 O\n0.346350 0.961631 0.223488 O\n0.858003 0.167768 0.685705 O\n0.394490 0.307699 0.433975 O\n0.572371 0.835097 0.076295 O\n0.214926 0.573934 0.076918 O\n0.959911 0.499456 0.147600 O\n0.989067 0.173090 0.293595 O\n0.197908 0.775519 0.522277 O\n0.303115 0.679682 0.716338 O\n0.522751 0.148930 0.209159 O\n0.665379 0.947083 0.786297 O\n0.178741 0.100686 0.442081 O\n0.238357 0.168801 0.236837 O\n0.352467 0.359278 0.729994 O\n0.785114 0.399335 0.295255 O\n0.515801 0.799405 0.279094 O\n0.445218 0.300938 0.934694 O\n0.532742 0.060475 0.973387 O\n0.455429 0.853550 0.543012 O\n0.078707 0.923730 0.351190 O\n0.238071 0.485791 0.870562 O\n0.429299 0.477488 0.237767 O\n0.921485 0.892040 0.133439 O\n0.159843 0.274828 0.018356 O\n0.264512 0.563925 0.340958 O\n0.364380 0.505399 0.566183 O\n0.636209 0.318809 0.118354 O\n0.680679 0.094269 0.555231 O\n0.281990 0.768268 0.215236 O\n0.910592 0.779617 0.589528 O\n0.635673 0.436341 0.726137 O\n0.766763 0.275078 0.478103 O\n0.078726 0.125568 0.800651 O\n0.038585 0.962044 0.595504 O\n0.982628 0.367944 0.391330 O\n0.588465 0.210777 0.726518 O\n0.924014 0.561584 0.549589 O\n0.301154 0.898788 0.724420 O\n0.128064 0.813305 0.027082 O\n0.764935 0.172590 0.899126 O\n0.640844 0.577369 0.202050 O\n0.928020 0.566788 0.820113 O\n0.420919 0.065879 0.584213 O\n0.459540 0.517755 0.819638 O\n0.759106 0.763168 0.326739 O\n0.085773 0.041512 0.163635 O\n0.371267 0.880091 0.991498 O\n0.788291 0.691558 0.079960 O\n0.748591 0.575478 0.434291 O\n0.510970 0.757427 0.805828 O\n0.692083 0.855675 0.562140 O\n0.899189 0.385906 0.640625 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.219619583395778,
"density_atomic": 0.06043060660996102,
"volume": 1687.8864158743515,
"volume_molar": 9.965381944399258,
"formula_full": "W34 O68",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -932.2984359,
"energy_per_atom": -9.140180744117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.6904359,
"band_gap": 0.7636999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.235000Z",
"spacegroup": 1
},
{
"id": "mp-641100",
"created_at": "2022-09-04T14:41:12.165035Z",
"structure_string": "U8 Tl16 Cr16 O80\n1.0\n10.837311 0.000000 0.000000\n0.000000 13.632473 0.000000\n0.000000 0.000000 14.071590\nU Tl Cr O\n8 16 16 80\ndirect\n0.655730 0.759963 0.517599 U\n0.344270 0.240037 0.017599 U\n0.844270 0.759963 0.017599 U\n0.155730 0.240037 0.517599 U\n0.838817 0.267534 0.867361 U\n0.338817 0.732466 0.867361 U\n0.661183 0.267534 0.367361 U\n0.161183 0.732466 0.367361 U\n0.973863 0.054301 0.047047 Tl\n0.756028 0.915876 0.763022 Tl\n0.281761 0.557091 0.588763 Tl\n0.743972 0.915876 0.263022 Tl\n0.526137 0.054301 0.547047 Tl\n0.026137 0.945699 0.547047 Tl\n0.494056 0.572244 0.316649 Tl\n0.505944 0.427756 0.816649 Tl\n0.005944 0.572244 0.816649 Tl\n0.781761 0.442909 0.588763 Tl\n0.243972 0.084124 0.263022 Tl\n0.218239 0.557091 0.088763 Tl\n0.994056 0.427756 0.316649 Tl\n0.256028 0.084124 0.763022 Tl\n0.473863 0.945699 0.047047 Tl\n0.718239 0.442909 0.088763 Tl\n0.046891 0.337641 0.087513 Cr\n0.155273 0.816752 0.110820 Cr\n0.938211 0.109416 0.342621 Cr\n0.655273 0.183248 0.110820 Cr\n0.561789 0.109416 0.842621 Cr\n0.061789 0.890584 0.842621 Cr\n0.165045 0.336278 0.783707 Cr\n0.453109 0.337641 0.587513 Cr\n0.665045 0.663722 0.783707 Cr\n0.438211 0.890584 0.342621 Cr\n0.344727 0.816752 0.610820 Cr\n0.844727 0.183248 0.610820 Cr\n0.334955 0.336278 0.283707 Cr\n0.546891 0.662359 0.087513 Cr\n0.834955 0.663722 0.283707 Cr\n0.953109 0.662359 0.587513 Cr\n0.232879 0.142233 0.041120 O\n0.231889 0.440728 0.758234 O\n0.976430 0.055016 0.242566 O\n0.455094 0.338907 0.997508 O\n0.487770 0.554818 0.119027 O\n0.987770 0.445182 0.119027 O\n0.556942 0.730230 0.182365 O\n0.156899 0.267114 0.685110 O\n0.594807 0.144967 0.357094 O\n0.767121 0.857767 0.541120 O\n0.405193 0.855033 0.857094 O\n0.542154 0.281890 0.504933 O\n0.955094 0.661093 0.997508 O\n0.071524 0.136348 0.402018 O\n0.021548 0.359174 0.824243 O\n0.957846 0.281890 0.004933 O\n0.843101 0.732886 0.185110 O\n0.544906 0.661093 0.497508 O\n0.146751 0.787716 0.822816 O\n0.943058 0.730230 0.682365 O\n0.267121 0.142233 0.541120 O\n0.056942 0.269770 0.182365 O\n0.732879 0.857767 0.041120 O\n0.768111 0.559272 0.258234 O\n0.007589 0.851203 0.088032 O\n0.717368 0.231133 0.013042 O\n0.267792 0.914212 0.642281 O\n0.023570 0.944984 0.742566 O\n0.571524 0.863652 0.402018 O\n0.268111 0.440728 0.258234 O\n0.771769 0.389976 0.879963 O\n0.343101 0.267114 0.185110 O\n0.271769 0.610024 0.879963 O\n0.492411 0.851203 0.588032 O\n0.521548 0.640826 0.824243 O\n0.457846 0.718110 0.004933 O\n0.232208 0.914212 0.142281 O\n0.042155 0.718110 0.504933 O\n0.808254 0.640842 0.544016 O\n0.282632 0.768867 0.513042 O\n0.353249 0.787716 0.322816 O\n0.978452 0.640826 0.324243 O\n0.356806 0.967588 0.406159 O\n0.643194 0.032412 0.906159 O\n0.905193 0.144967 0.857094 O\n0.253410 0.275243 0.366314 O\n0.656899 0.732886 0.685110 O\n0.044906 0.338907 0.497508 O\n0.856806 0.032412 0.406159 O\n0.143194 0.967588 0.906159 O\n0.443058 0.269770 0.682365 O\n0.646751 0.212284 0.822816 O\n0.691746 0.640842 0.044016 O\n0.992411 0.148797 0.588032 O\n0.753410 0.724757 0.366314 O\n0.728231 0.389976 0.379963 O\n0.159568 0.729402 0.197355 O\n0.246590 0.275243 0.866314 O\n0.012230 0.554818 0.619027 O\n0.191746 0.359158 0.044016 O\n0.732208 0.085788 0.142281 O\n0.746590 0.724757 0.866314 O\n0.308254 0.359158 0.544016 O\n0.512230 0.445182 0.619027 O\n0.478452 0.359174 0.324243 O\n0.094807 0.855033 0.357094 O\n0.840432 0.270598 0.697355 O\n0.731889 0.559272 0.758234 O\n0.523570 0.055016 0.742566 O\n0.853249 0.212284 0.322816 O\n0.476430 0.944984 0.242566 O\n0.928476 0.863652 0.902018 O\n0.659568 0.270598 0.197355 O\n0.782632 0.231133 0.513042 O\n0.228231 0.610024 0.379963 O\n0.767792 0.085788 0.642281 O\n0.217368 0.768867 0.013042 O\n0.340432 0.729402 0.697355 O\n0.507589 0.148797 0.088032 O\n0.428476 0.136348 0.902018 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"U",
"Tl",
"Cr",
"O"
],
"chemical_system": "Cr-O-Tl-U",
"density": 5.819879994837599,
"density_atomic": 0.057722069123454366,
"volume": 2078.9275544393136,
"volume_molar": 10.43299530223009,
"formula_full": "U8 Tl16 Cr16 O80",
"formula_reduced": "UTl2Cr2O10",
"formula_anonymous": "AB2C2D10",
"energy": -932.19750641,
"energy_per_atom": -7.768312553416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -845.25350641,
"band_gap": 1.7155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0148278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.361000Z",
"spacegroup": 29
},
{
"id": "mp-555924",
"created_at": "2022-09-04T14:43:22.765654Z",
"structure_string": "Ca20 Nb20 O68\n1.0\n5.547595 0.000000 0.000000\n0.000000 7.846636 0.000000\n0.000000 3.963976 32.637781\nCa Nb O\n20 20 68\ndirect\n0.016727 0.363776 0.290155 Ca\n0.493055 0.255181 0.992453 Ca\n0.993055 0.744819 0.507547 Ca\n0.588719 0.136993 0.222751 Ca\n0.497153 0.300187 0.403057 Ca\n0.000842 0.208821 0.082471 Ca\n0.502847 0.699813 0.596943 Ca\n0.983273 0.636224 0.709845 Ca\n0.999158 0.791179 0.917529 Ca\n0.411281 0.863007 0.777249 Ca\n0.499158 0.208821 0.582471 Ca\n0.006945 0.255181 0.492453 Ca\n0.997153 0.699813 0.096943 Ca\n0.500842 0.791179 0.417529 Ca\n0.516727 0.636224 0.209845 Ca\n0.002847 0.300187 0.903057 Ca\n0.506945 0.744819 0.007547 Ca\n0.911281 0.136993 0.722751 Ca\n0.483273 0.363776 0.790155 Ca\n0.088719 0.863007 0.277249 Ca\n0.531430 0.595436 0.322040 Nb\n0.526782 0.085547 0.322996 Nb\n0.506432 0.950851 0.090960 Nb\n0.973218 0.085547 0.822996 Nb\n0.494169 0.542534 0.908247 Nb\n0.000000 0.500000 0.000000 Nb\n0.468570 0.404564 0.677960 Nb\n0.493568 0.049149 0.909040 Nb\n0.005831 0.542534 0.408247 Nb\n0.505831 0.457466 0.091753 Nb\n0.473218 0.914453 0.677004 Nb\n0.031430 0.404564 0.177960 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.993568 0.950851 0.590960 Nb\n0.026782 0.914453 0.177004 Nb\n0.994169 0.457466 0.591753 Nb\n0.968570 0.595436 0.822040 Nb\n0.500000 0.000000 0.500000 Nb\n0.006432 0.049149 0.409040 Nb\n0.203878 0.923022 0.711049 O\n0.425121 0.835476 0.329953 O\n0.815191 0.032414 0.881942 O\n0.593667 0.336221 0.330404 O\n0.406333 0.663779 0.669596 O\n0.301781 0.137751 0.280222 O\n0.182029 0.414969 0.117232 O\n0.091702 0.710377 0.578667 O\n0.068068 0.794544 0.410395 O\n0.294724 0.126634 0.864708 O\n0.296541 0.441411 0.033675 O\n0.796948 0.974698 0.466234 O\n0.294543 0.068140 0.448641 O\n0.568068 0.205456 0.089605 O\n0.823973 0.637770 0.297039 O\n0.198219 0.137751 0.780222 O\n0.431932 0.794544 0.910395 O\n0.706152 0.516416 0.551593 O\n0.931932 0.205456 0.589605 O\n0.684809 0.032414 0.381942 O\n0.702421 0.490417 0.136487 O\n0.206152 0.483584 0.948407 O\n0.323973 0.362230 0.202961 O\n0.794543 0.931860 0.051359 O\n0.705457 0.931860 0.551359 O\n0.202421 0.509583 0.363513 O\n0.408298 0.710377 0.078667 O\n0.801781 0.862249 0.219778 O\n0.676027 0.637770 0.797039 O\n0.297579 0.509583 0.863513 O\n0.205276 0.126634 0.364708 O\n0.203052 0.025302 0.533766 O\n0.797579 0.490417 0.636487 O\n0.703878 0.076978 0.788951 O\n0.914007 0.247521 0.004891 O\n0.317971 0.414969 0.617232 O\n0.085993 0.752479 0.995109 O\n0.824203 0.408586 0.224573 O\n0.817971 0.585031 0.882768 O\n0.796541 0.558589 0.466325 O\n0.925121 0.164524 0.170047 O\n0.293848 0.483584 0.448407 O\n0.175797 0.591414 0.775427 O\n0.796122 0.076978 0.288951 O\n0.315191 0.967586 0.618058 O\n0.203459 0.441411 0.533675 O\n0.591702 0.289623 0.921333 O\n0.703052 0.974698 0.966234 O\n0.705276 0.873366 0.135292 O\n0.324203 0.591414 0.275427 O\n0.793848 0.516416 0.051593 O\n0.093667 0.663779 0.169596 O\n0.176027 0.362230 0.702961 O\n0.296122 0.923022 0.211049 O\n0.675797 0.408586 0.724573 O\n0.296948 0.025302 0.033766 O\n0.184809 0.967586 0.118058 O\n0.908298 0.289623 0.421333 O\n0.906333 0.336221 0.830404 O\n0.794724 0.873366 0.635292 O\n0.074879 0.835476 0.829953 O\n0.682029 0.585031 0.382768 O\n0.585993 0.247521 0.504891 O\n0.703459 0.558589 0.966325 O\n0.414007 0.752479 0.495109 O\n0.205457 0.068140 0.948641 O\n0.574879 0.164524 0.670047 O\n0.698219 0.862249 0.719778 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.380249741713402,
"density_atomic": 0.07601772653463766,
"volume": 1420.7212570450858,
"volume_molar": 7.9220216580089335,
"formula_full": "Ca20 Nb20 O68",
"formula_reduced": "Ca5Nb5O17",
"formula_anonymous": "A5B5C17",
"energy": -932.15682381,
"energy_per_atom": -8.631081701944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.4408238099999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5874453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.879000Z",
"spacegroup": 14
},
{
"id": "mp-706601",
"created_at": "2022-09-04T14:47:24.339543Z",
"structure_string": "Zn4 H64 C16 S16 N40 O24\n1.0\n8.882842 0.000000 0.000000\n0.000000 9.911916 0.000000\n0.000000 0.000000 23.881941\nZn H C S N O\n4 64 16 16 40 24\ndirect\n0.250000 0.250000 0.521918 Zn\n0.750000 0.750000 0.978082 Zn\n0.750000 0.750000 0.478082 Zn\n0.250000 0.250000 0.021918 Zn\n0.213679 0.886781 0.308314 H\n0.286321 0.613219 0.308314 H\n0.713679 0.113219 0.191686 H\n0.786321 0.386781 0.191686 H\n0.786321 0.113219 0.691686 H\n0.713679 0.386781 0.691686 H\n0.286321 0.886781 0.808314 H\n0.213679 0.613219 0.808314 H\n0.110506 0.838361 0.368293 H\n0.389494 0.661639 0.368293 H\n0.610506 0.161639 0.131707 H\n0.889494 0.338361 0.131707 H\n0.889494 0.161639 0.631707 H\n0.610506 0.338361 0.631707 H\n0.389494 0.838361 0.868293 H\n0.110506 0.661639 0.868293 H\n0.398549 0.157968 0.374282 H\n0.101451 0.342032 0.374282 H\n0.898549 0.842032 0.125718 H\n0.601451 0.657968 0.125718 H\n0.601451 0.842032 0.625718 H\n0.898549 0.657968 0.625718 H\n0.101451 0.157968 0.874282 H\n0.398549 0.342032 0.874282 H\n0.365761 0.080746 0.310635 H\n0.134239 0.419254 0.310635 H\n0.865761 0.919254 0.189365 H\n0.634239 0.580746 0.189365 H\n0.634239 0.919254 0.689365 H\n0.865761 0.580746 0.689365 H\n0.134239 0.080746 0.810635 H\n0.365761 0.419254 0.810635 H\n0.295287 0.642326 0.578357 H\n0.204713 0.857674 0.578357 H\n0.795287 0.357674 0.921643 H\n0.704713 0.142326 0.921643 H\n0.704713 0.357674 0.421643 H\n0.795287 0.142326 0.421643 H\n0.204713 0.642326 0.078357 H\n0.295287 0.857674 0.078357 H\n0.245709 0.598015 0.560727 H\n0.254291 0.901985 0.560727 H\n0.745709 0.401985 0.939273 H\n0.754291 0.098015 0.939273 H\n0.754291 0.401985 0.439273 H\n0.745709 0.098015 0.439273 H\n0.254291 0.598015 0.060727 H\n0.245709 0.901985 0.060727 H\n0.120809 0.366469 0.699100 H\n0.379191 0.133531 0.699100 H\n0.620809 0.633531 0.800900 H\n0.879191 0.866469 0.800900 H\n0.879191 0.633531 0.300900 H\n0.620809 0.866469 0.300900 H\n0.379191 0.366469 0.199100 H\n0.120809 0.133531 0.199100 H\n0.256567 0.494171 0.684640 H\n0.243433 0.005829 0.684640 H\n0.756567 0.505829 0.815360 H\n0.743433 0.994171 0.815360 H\n0.743433 0.505829 0.315360 H\n0.756567 0.994171 0.315360 H\n0.243433 0.494171 0.184640 H\n0.256567 0.005829 0.184640 H\n0.157558 0.402991 0.616938 C\n0.342442 0.097009 0.616938 C\n0.657558 0.597009 0.883062 C\n0.842442 0.902991 0.883062 C\n0.842442 0.597009 0.383062 C\n0.657558 0.902991 0.383062 C\n0.342442 0.402991 0.116938 C\n0.157558 0.097009 0.116938 C\n0.246903 0.002500 0.378172 C\n0.253097 0.497500 0.378172 C\n0.746903 0.997500 0.121828 C\n0.753097 0.502500 0.121828 C\n0.753097 0.997500 0.621828 C\n0.746903 0.502500 0.621828 C\n0.253097 0.002500 0.878172 C\n0.246903 0.497500 0.878172 C\n0.041368 0.318899 0.577075 S\n0.458632 0.181101 0.577075 S\n0.541368 0.681101 0.922925 S\n0.958632 0.818899 0.922925 S\n0.958632 0.681101 0.422925 S\n0.541368 0.818899 0.422925 S\n0.458632 0.318899 0.077075 S\n0.041368 0.181101 0.077075 S\n0.107852 0.093638 0.467775 S\n0.392148 0.406362 0.467775 S\n0.607852 0.906362 0.032225 S\n0.892148 0.593638 0.032225 S\n0.892148 0.906362 0.532225 S\n0.607852 0.593638 0.532225 S\n0.392148 0.093638 0.967775 S\n0.107852 0.406362 0.967775 S\n0.177802 0.906323 0.348236 N\n0.322198 0.593677 0.348236 N\n0.677802 0.093677 0.151764 N\n0.822198 0.406323 0.151764 N\n0.822198 0.093677 0.651764 N\n0.677802 0.406323 0.651764 N\n0.322198 0.906323 0.848236 N\n0.177802 0.593677 0.848236 N\n0.338320 0.088891 0.351898 N\n0.161680 0.411109 0.351898 N\n0.838320 0.911109 0.148102 N\n0.661680 0.588891 0.148102 N\n0.661680 0.911109 0.648102 N\n0.838320 0.588891 0.648102 N\n0.161680 0.088891 0.851898 N\n0.338320 0.411109 0.851898 N\n0.261881 0.489576 0.434967 N\n0.238119 0.010424 0.434967 N\n0.761881 0.510424 0.065033 N\n0.738119 0.989576 0.065033 N\n0.738119 0.510424 0.565033 N\n0.761881 0.989576 0.565033 N\n0.238119 0.489576 0.934967 N\n0.261881 0.010424 0.934967 N\n0.181721 0.421832 0.669349 N\n0.318279 0.078168 0.669349 N\n0.681721 0.578168 0.830651 N\n0.818279 0.921832 0.830651 N\n0.818279 0.578168 0.330651 N\n0.681721 0.921832 0.330651 N\n0.318279 0.421832 0.169349 N\n0.181721 0.078168 0.169349 N\n0.064216 0.681528 0.219086 N\n0.435784 0.818472 0.219086 N\n0.564216 0.318472 0.280914 N\n0.935784 0.181528 0.280914 N\n0.935784 0.318472 0.780914 N\n0.564216 0.181528 0.780914 N\n0.435784 0.681528 0.719086 N\n0.064216 0.818472 0.719086 N\n0.157753 0.595096 0.239351 O\n0.342247 0.904904 0.239351 O\n0.657753 0.404904 0.260649 O\n0.842247 0.095096 0.260649 O\n0.842247 0.404904 0.760649 O\n0.657753 0.095096 0.760649 O\n0.342247 0.595096 0.739351 O\n0.157753 0.904904 0.739351 O\n0.062693 0.704875 0.167737 O\n0.437307 0.795125 0.167737 O\n0.562693 0.295125 0.332263 O\n0.937307 0.204875 0.332263 O\n0.937307 0.295125 0.832263 O\n0.562693 0.204875 0.832263 O\n0.437307 0.704875 0.667737 O\n0.062693 0.795125 0.667737 O\n0.974279 0.741459 0.252621 O\n0.525721 0.758541 0.252621 O\n0.474279 0.258541 0.247379 O\n0.025721 0.241459 0.247379 O\n0.025721 0.258541 0.747379 O\n0.474279 0.241459 0.747379 O\n0.525721 0.741459 0.752621 O\n0.974279 0.758541 0.752621 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.5601663736751026,
"density_atomic": 0.07799462543357205,
"volume": 2102.708989091545,
"volume_molar": 7.721225310747919,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -932.13451634,
"energy_per_atom": -5.6837470508536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -901.20651634,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9036548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.532000Z",
"spacegroup": 56
},
{
"id": "mp-1076893",
"created_at": "2022-09-04T14:40:55.561214Z",
"structure_string": "Ba8 Sr24 Co20 Cu12 O80\n1.0\n-0.030156 0.011933 11.124812\n11.165359 -0.008093 -0.031495\n-5.579858 16.145700 -5.530980\nBa Sr Co Cu O\n8 24 20 12 80\ndirect\n0.308565 0.061298 0.117376 Ba\n0.310497 0.560819 0.117957 Ba\n0.807685 0.055822 0.119155 Ba\n0.807207 0.557927 0.115587 Ba\n0.187733 0.940485 0.875253 Ba\n0.051970 0.801135 0.113852 Ba\n0.557488 0.309127 0.115672 Ba\n0.931657 0.683615 0.874819 Ba\n0.304230 0.058246 0.614695 Sr\n0.309319 0.560456 0.611709 Sr\n0.804593 0.057838 0.610433 Sr\n0.803864 0.557144 0.609787 Sr\n0.196538 0.441593 0.391927 Sr\n0.193053 0.440460 0.884578 Sr\n0.198758 0.938837 0.393197 Sr\n0.695557 0.442061 0.390527 Sr\n0.695093 0.436461 0.884513 Sr\n0.690746 0.943107 0.390090 Sr\n0.688371 0.939328 0.884682 Sr\n0.061598 0.301544 0.110879 Sr\n0.052617 0.304413 0.613339 Sr\n0.054927 0.803444 0.610431 Sr\n0.562212 0.305323 0.613191 Sr\n0.558577 0.810316 0.112760 Sr\n0.557403 0.802946 0.611140 Sr\n0.445971 0.200212 0.391846 Sr\n0.444026 0.196196 0.884591 Sr\n0.449273 0.701694 0.393008 Sr\n0.442961 0.698425 0.884064 Sr\n0.946988 0.196174 0.391860 Sr\n0.945203 0.191597 0.884236 Sr\n0.941830 0.702140 0.394499 Sr\n0.991529 0.994611 0.983859 Co\n0.996107 0.000963 0.499504 Co\n0.994413 0.487868 0.984925 Co\n0.003094 0.504264 0.506487 Co\n0.494022 0.996350 0.989703 Co\n0.503151 0.000525 0.502565 Co\n0.495423 0.492661 0.982165 Co\n0.503445 0.497796 0.497335 Co\n0.244678 0.245989 0.991725 Co\n0.257233 0.254697 0.508972 Co\n0.247395 0.746846 0.993028 Co\n0.255919 0.753286 0.504427 Co\n0.747107 0.242126 0.988877 Co\n0.750840 0.249253 0.498455 Co\n0.738815 0.742825 0.987750 Co\n0.755336 0.754335 0.508368 Co\n0.119503 0.093692 0.258505 Co\n0.115464 0.593442 0.256727 Co\n0.620286 0.604290 0.259984 Co\n0.871773 0.407382 0.256007 Co\n0.112845 0.103972 0.744823 Cu\n0.117764 0.594538 0.747111 Cu\n0.619260 0.100702 0.256543 Cu\n0.614848 0.098845 0.747647 Cu\n0.609570 0.597495 0.747586 Cu\n0.360930 0.405147 0.255094 Cu\n0.363994 0.401283 0.747475 Cu\n0.367871 0.902651 0.254056 Cu\n0.367730 0.899646 0.745908 Cu\n0.863620 0.391499 0.745501 Cu\n0.861675 0.893530 0.257593 Cu\n0.856950 0.904853 0.744746 Cu\n0.117182 0.115464 0.497227 O\n0.116650 0.120642 0.991677 O\n0.116486 0.614179 0.496222 O\n0.112840 0.611952 0.991953 O\n0.614971 0.118814 0.496836 O\n0.615266 0.113677 0.992154 O\n0.621253 0.621944 0.498418 O\n0.615560 0.623773 0.992600 O\n0.131738 0.367477 0.997288 O\n0.138839 0.368567 0.507881 O\n0.117330 0.872448 0.997336 O\n0.136134 0.865546 0.505395 O\n0.628961 0.370805 0.995558 O\n0.636229 0.371720 0.505218 O\n0.621855 0.868928 0.999279 O\n0.633967 0.871347 0.505875 O\n0.363962 0.132721 0.496440 O\n0.367284 0.132225 0.990569 O\n0.365947 0.632209 0.496201 O\n0.366451 0.635029 0.993019 O\n0.866032 0.127766 0.496526 O\n0.874398 0.111130 0.993673 O\n0.866335 0.625321 0.494788 O\n0.861023 0.616269 0.989901 O\n0.382561 0.390758 0.997315 O\n0.388531 0.389156 0.509033 O\n0.378933 0.885187 0.997270 O\n0.384893 0.890031 0.508812 O\n0.887678 0.373997 0.997632 O\n0.888543 0.384678 0.506310 O\n0.861287 0.864361 0.996805 O\n0.882868 0.882729 0.509071 O\n0.086054 0.106676 0.157624 O\n0.069776 0.087820 0.633559 O\n0.079614 0.585787 0.150500 O\n0.079278 0.589569 0.637404 O\n0.573529 0.080040 0.144139 O\n0.575120 0.086980 0.636914 O\n0.581656 0.605817 0.156648 O\n0.579065 0.586559 0.638317 O\n0.440760 0.417130 0.369050 O\n0.440839 0.418241 0.859541 O\n0.436737 0.913555 0.365953 O\n0.437810 0.915004 0.857833 O\n0.944518 0.397670 0.358518 O\n0.939102 0.407632 0.858211 O\n0.938241 0.914651 0.369708 O\n0.923657 0.919478 0.858575 O\n0.319282 0.311573 0.139747 O\n0.327690 0.299536 0.637640 O\n0.327522 0.813870 0.138843 O\n0.329082 0.798730 0.635463 O\n0.840107 0.312983 0.148407 O\n0.818294 0.296197 0.634129 O\n0.818115 0.811722 0.145029 O\n0.822354 0.798620 0.632815 O\n0.197817 0.208653 0.358180 O\n0.186841 0.197654 0.857826 O\n0.197826 0.702290 0.360219 O\n0.187273 0.687965 0.860217 O\n0.695701 0.200978 0.367650 O\n0.690005 0.192619 0.859419 O\n0.692067 0.706440 0.365479 O\n0.671036 0.694340 0.860463 O\n0.463259 0.052163 0.262626 O\n0.454025 0.055697 0.748922 O\n0.462786 0.552481 0.262560 O\n0.446242 0.554572 0.746619 O\n0.968046 0.047316 0.262647 O\n0.952970 0.051092 0.746964 O\n0.951938 0.565456 0.263332 O\n0.956721 0.527102 0.735728 O\n0.192383 0.441852 0.254126 O\n0.202423 0.441473 0.747678 O\n0.204347 0.954827 0.259160 O\n0.208280 0.960357 0.735310 O\n0.706316 0.454463 0.259730 O\n0.706527 0.454167 0.750106 O\n0.702409 0.947234 0.254019 O\n0.695481 0.944571 0.747072 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.317339755878026,
"density_atomic": 0.07179473711084099,
"volume": 2005.7180483533805,
"volume_molar": 8.387997508372601,
"formula_full": "Ba8 Sr24 Co20 Cu12 O80",
"formula_reduced": "Ba2Sr6Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -932.05337326,
"energy_per_atom": -6.472592869861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -844.33337326,
"band_gap": 0.0026999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0533853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.974000Z",
"spacegroup": 1
},
{
"id": "mp-1213462",
"created_at": "2022-09-04T14:46:07.627311Z",
"structure_string": "Dy28 B4 P8 O68\n1.0\n17.309944 0.000000 0.000000\n0.000000 6.651767 0.000000\n0.000000 5.200049 11.923724\nDy B P O\n28 4 8 68\ndirect\n0.723483 0.796333 0.180046 Dy\n0.276517 0.203667 0.819954 Dy\n0.223483 0.203667 0.319954 Dy\n0.776517 0.796333 0.680046 Dy\n0.865509 0.783075 0.433964 Dy\n0.134491 0.216925 0.566036 Dy\n0.365509 0.216925 0.066036 Dy\n0.634491 0.783075 0.933964 Dy\n0.606393 0.313806 0.197954 Dy\n0.393607 0.686194 0.802046 Dy\n0.106393 0.686194 0.302046 Dy\n0.893607 0.313806 0.697954 Dy\n0.272724 0.716397 0.095191 Dy\n0.727276 0.283603 0.904809 Dy\n0.772724 0.283603 0.404809 Dy\n0.227276 0.716397 0.595191 Dy\n0.446720 0.714694 0.508531 Dy\n0.553280 0.285306 0.491469 Dy\n0.946720 0.285306 0.991469 Dy\n0.053280 0.714694 0.008531 Dy\n0.520442 0.803856 0.212441 Dy\n0.479558 0.196144 0.787559 Dy\n0.020442 0.196144 0.287559 Dy\n0.979558 0.803856 0.712441 Dy\n0.653644 0.815569 0.424732 Dy\n0.346356 0.184431 0.575268 Dy\n0.153644 0.184431 0.075268 Dy\n0.846356 0.815569 0.924732 Dy\n0.432391 0.746634 0.000731 B\n0.567609 0.253366 0.999269 B\n0.932391 0.253366 0.499269 B\n0.067609 0.746634 0.500731 B\n0.801305 0.284795 0.163738 P\n0.198695 0.715205 0.836262 P\n0.301305 0.715205 0.336262 P\n0.698695 0.284795 0.663738 P\n0.936981 0.780667 0.182515 P\n0.063019 0.219333 0.817485 P\n0.436981 0.219333 0.317485 P\n0.563019 0.780667 0.682515 P\n0.867456 0.428348 0.092154 O\n0.132544 0.571652 0.907846 O\n0.367456 0.571652 0.407846 O\n0.632544 0.428348 0.592154 O\n0.376032 0.593423 0.999614 O\n0.623968 0.406577 0.000386 O\n0.876032 0.406577 0.500386 O\n0.123968 0.593423 0.499614 O\n0.764662 0.901374 0.493479 O\n0.235338 0.098626 0.506521 O\n0.264662 0.098626 0.006521 O\n0.735338 0.901374 0.993479 O\n0.632595 0.959570 0.239167 O\n0.367405 0.040430 0.760833 O\n0.132595 0.040430 0.260833 O\n0.867405 0.959570 0.739167 O\n0.935288 0.855786 0.052065 O\n0.064712 0.144214 0.947935 O\n0.435288 0.144214 0.447935 O\n0.564712 0.855786 0.552065 O\n0.858484 0.710903 0.238961 O\n0.141516 0.289097 0.761039 O\n0.358484 0.289097 0.261039 O\n0.641516 0.710903 0.738961 O\n0.143289 0.793971 0.119511 O\n0.856711 0.206029 0.880489 O\n0.643289 0.206029 0.380489 O\n0.356711 0.793971 0.619511 O\n0.740792 0.429418 0.193000 O\n0.259208 0.570582 0.807000 O\n0.240792 0.570582 0.307000 O\n0.759208 0.429418 0.693000 O\n0.543281 0.634924 0.402462 O\n0.456719 0.365076 0.597538 O\n0.043281 0.365076 0.097538 O\n0.956719 0.634924 0.902462 O\n0.997136 0.591422 0.228585 O\n0.002864 0.408578 0.771415 O\n0.497136 0.408578 0.271415 O\n0.502864 0.591422 0.728585 O\n0.326709 0.885379 0.221040 O\n0.673291 0.114621 0.778960 O\n0.826709 0.114621 0.278960 O\n0.173291 0.885379 0.721040 O\n0.608764 0.686028 0.124171 O\n0.391236 0.313972 0.875829 O\n0.108764 0.313972 0.375829 O\n0.891236 0.686028 0.624171 O\n0.968214 0.985611 0.196604 O\n0.031786 0.014389 0.803396 O\n0.468214 0.014389 0.303396 O\n0.531786 0.985611 0.696604 O\n0.421319 0.839081 0.076945 O\n0.578681 0.160919 0.923055 O\n0.921319 0.160919 0.423055 O\n0.078681 0.839081 0.576945 O\n0.511790 0.197407 0.083154 O\n0.488210 0.802593 0.916846 O\n0.011790 0.802593 0.416846 O\n0.988210 0.197407 0.583154 O\n0.739383 0.626809 0.373341 O\n0.260617 0.373191 0.626659 O\n0.239383 0.373191 0.126659 O\n0.760617 0.626809 0.873341 O\n0.263340 0.833209 0.404532 O\n0.736660 0.166791 0.595468 O\n0.763340 0.166791 0.095468 O\n0.236660 0.833209 0.904532 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Dy",
"B",
"P",
"O"
],
"chemical_system": "B-Dy-O-P",
"density": 7.171094586052764,
"density_atomic": 0.07866456575032062,
"volume": 1372.9180218548377,
"volume_molar": 7.655468129213508,
"formula_full": "Dy28 B4 P8 O68",
"formula_reduced": "Dy7BP2O17",
"formula_anonymous": "AB2C7D17",
"energy": -931.77135866,
"energy_per_atom": -8.627512580185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.0553586600001,
"band_gap": 4.799099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.883000Z",
"spacegroup": 14
},
{
"id": "mp-1195398",
"created_at": "2022-09-04T14:44:06.385855Z",
"structure_string": "Ce18 C18 O72\n1.0\n5.897885 -10.215436 0.000000\n5.897885 10.215436 0.000000\n0.000000 0.000000 10.169427\nCe C O\n18 18 72\ndirect\n0.557172 0.107527 0.746107 Ce\n0.892473 0.449646 0.746107 Ce\n0.550354 0.442828 0.746107 Ce\n0.557172 0.107527 0.253893 Ce\n0.892473 0.449646 0.253893 Ce\n0.550354 0.442828 0.253893 Ce\n0.882536 0.773776 0.754770 Ce\n0.226224 0.108760 0.754770 Ce\n0.891240 0.117464 0.754770 Ce\n0.882536 0.773776 0.245230 Ce\n0.226224 0.108760 0.245230 Ce\n0.891240 0.117464 0.245230 Ce\n0.559400 0.779916 0.751427 Ce\n0.220084 0.779484 0.751427 Ce\n0.220516 0.440600 0.751427 Ce\n0.559400 0.779916 0.248573 Ce\n0.220084 0.779484 0.248573 Ce\n0.220516 0.440600 0.248573 Ce\n0.021746 0.830677 0.500000 C\n0.169323 0.191069 0.500000 C\n0.808931 0.978254 0.500000 C\n0.462853 0.212594 0.500000 C\n0.787406 0.250259 0.500000 C\n0.749741 0.537147 0.500000 C\n0.494352 0.860702 0.500000 C\n0.139298 0.633650 0.500000 C\n0.366350 0.505648 0.500000 C\n0.795353 0.917713 0.000000 C\n0.082287 0.877640 0.000000 C\n0.122360 0.204647 0.000000 C\n0.423134 0.551913 0.000000 C\n0.448087 0.871221 0.000000 C\n0.128779 0.576866 0.000000 C\n0.471771 0.162710 0.000000 C\n0.837290 0.309061 0.000000 C\n0.690939 0.528229 0.000000 C\n0.908239 0.821752 0.500000 O\n0.178248 0.086487 0.500000 O\n0.913513 0.091761 0.500000 O\n0.074064 0.831940 0.611767 O\n0.168060 0.242124 0.611767 O\n0.757876 0.925936 0.611767 O\n0.074064 0.831940 0.388233 O\n0.168060 0.242124 0.388233 O\n0.757876 0.925936 0.388233 O\n0.529257 0.154017 0.500000 O\n0.845983 0.375240 0.500000 O\n0.624760 0.470743 0.500000 O\n0.757516 0.186737 0.610838 O\n0.813263 0.570779 0.610838 O\n0.429221 0.242484 0.610838 O\n0.757516 0.186737 0.389162 O\n0.813263 0.570779 0.389162 O\n0.429221 0.242484 0.389162 O\n0.508004 0.759212 0.500000 O\n0.240788 0.748793 0.500000 O\n0.251207 0.491996 0.500000 O\n0.490486 0.910679 0.611564 O\n0.089321 0.579807 0.611564 O\n0.420193 0.509514 0.611564 O\n0.490486 0.910679 0.388436 O\n0.089321 0.579807 0.388436 O\n0.420193 0.509514 0.388436 O\n0.957445 0.822932 0.000000 O\n0.177068 0.134513 0.000000 O\n0.865487 0.042555 0.000000 O\n0.759939 0.854028 0.889312 O\n0.145972 0.905910 0.889312 O\n0.094090 0.240061 0.889312 O\n0.759939 0.854028 0.110688 O\n0.145972 0.905910 0.110688 O\n0.094090 0.240061 0.110688 O\n0.512479 0.810403 0.000000 O\n0.189597 0.702076 0.000000 O\n0.297924 0.487521 0.000000 O\n0.486968 0.584443 0.889262 O\n0.415557 0.902524 0.889262 O\n0.097476 0.513032 0.889262 O\n0.486968 0.584443 0.110738 O\n0.415557 0.902524 0.110738 O\n0.097476 0.513032 0.110738 O\n0.576402 0.154029 0.000000 O\n0.845971 0.422372 0.000000 O\n0.577628 0.423598 0.000000 O\n0.420816 0.164818 0.888660 O\n0.835182 0.255998 0.888660 O\n0.744002 0.579184 0.888660 O\n0.420816 0.164818 0.111340 O\n0.835182 0.255998 0.111340 O\n0.744002 0.579184 0.111340 O\n0.666667 0.333333 0.751002 O\n0.666667 0.333333 0.248998 O\n0.000000 0.000000 0.752315 O\n0.000000 0.000000 0.247685 O\n0.333333 0.666667 0.749336 O\n0.333333 0.666667 0.250664 O\n0.987541 0.654808 0.799164 O\n0.345192 0.332734 0.799164 O\n0.667266 0.012459 0.799164 O\n0.987541 0.654808 0.200836 O\n0.345192 0.332734 0.200836 O\n0.667266 0.012459 0.200836 O\n0.667542 0.679121 0.702430 O\n0.320879 0.988420 0.702430 O\n0.011580 0.332458 0.702430 O\n0.667542 0.679121 0.297570 O\n0.320879 0.988420 0.297570 O\n0.011580 0.332458 0.297570 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ce",
"C",
"O"
],
"chemical_system": "C-Ce-O",
"density": 5.271637223960315,
"density_atomic": 0.08813411932665302,
"volume": 1225.4051078642735,
"volume_molar": 6.83292782183485,
"formula_full": "Ce18 C18 O72",
"formula_reduced": "CeCO4",
"formula_anonymous": "ABC4",
"energy": -931.76968598,
"energy_per_atom": -8.627497092407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -882.30568598,
"band_gap": 1.2835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.692000Z",
"spacegroup": 174
},
{
"id": "mp-1245271",
"created_at": "2022-09-04T14:47:24.846818Z",
"structure_string": "W34 O68\n1.0\n11.808611 -0.214726 0.183267\n-0.223576 11.365775 -0.326120\n0.194997 -0.325011 11.675610\nW O\n34 68\ndirect\n0.645683 0.918040 0.545344 W\n0.709368 0.036399 0.002503 W\n0.235878 0.757346 0.474481 W\n0.017077 0.678751 0.234469 W\n0.381838 0.083349 0.280957 W\n0.843928 0.054626 0.707114 W\n0.990853 0.087719 0.014434 W\n0.015195 0.287835 0.544050 W\n0.807462 0.782903 0.027305 W\n0.129925 0.081962 0.767785 W\n0.787660 0.470010 0.037348 W\n0.072938 0.983237 0.334394 W\n0.673404 0.174915 0.546116 W\n0.251640 0.330337 0.742070 W\n0.404137 0.475397 0.954145 W\n0.553791 0.385781 0.230066 W\n0.788518 0.281814 0.202115 W\n0.632076 0.252997 0.853254 W\n0.794523 0.437303 0.707831 W\n0.932716 0.742454 0.635511 W\n0.044106 0.530537 0.787715 W\n0.572432 0.878265 0.820409 W\n0.605973 0.882713 0.237349 W\n0.625422 0.470602 0.520640 W\n0.362821 0.557440 0.622271 W\n0.200237 0.483256 0.347033 W\n0.351230 0.024324 0.598457 W\n0.417380 0.683666 0.211305 W\n0.102384 0.229684 0.251269 W\n0.244812 0.812055 0.795885 W\n0.405389 0.215861 0.015649 W\n0.104345 0.679005 0.981418 W\n0.404611 0.293073 0.432618 W\n0.114673 0.415996 0.028984 W\n0.204596 0.952003 0.678164 O\n0.757147 0.394184 0.882251 O\n0.208065 0.091840 0.272251 O\n0.506066 0.600224 0.578236 O\n0.962267 0.397849 0.680994 O\n0.829494 0.163751 0.072417 O\n0.074252 0.413932 0.456658 O\n0.072121 0.743131 0.565763 O\n0.640281 0.494494 0.694698 O\n0.432928 0.612816 0.048493 O\n0.935367 0.281724 0.252581 O\n0.118203 0.584943 0.125152 O\n0.777483 0.631347 0.962400 O\n0.113407 0.385591 0.852410 O\n0.332425 0.769869 0.322670 O\n0.959025 0.728267 0.073156 O\n0.650331 0.490159 0.115270 O\n0.906109 0.152536 0.592694 O\n0.744366 0.172664 0.412751 O\n0.552590 0.130450 0.954911 O\n0.073322 0.845494 0.235121 O\n0.944332 0.458678 0.031811 O\n0.639464 0.246417 0.146472 O\n0.128243 0.649086 0.357223 O\n0.078442 0.717888 0.807081 O\n0.367515 0.091067 0.109963 O\n0.899765 0.885738 0.711215 O\n0.342264 0.383982 0.591166 O\n0.350828 0.114716 0.460451 O\n0.342967 0.500006 0.790328 O\n0.786909 0.444075 0.534761 O\n0.472506 0.826827 0.142151 O\n0.303733 0.148678 0.733043 O\n0.707255 0.016208 0.819238 O\n0.376127 0.867634 0.533471 O\n0.251914 0.315697 0.341060 O\n0.280101 0.342355 0.980700 O\n0.546678 0.661939 0.279985 O\n0.868369 0.943915 0.999417 O\n0.020169 0.074202 0.192698 O\n0.277819 0.705142 0.649949 O\n0.282987 0.577594 0.480249 O\n0.449273 0.374891 0.097636 O\n0.059104 0.168859 0.404927 O\n0.170566 0.918601 0.432956 O\n0.890500 0.607633 0.278869 O\n0.727760 0.255122 0.698405 O\n0.714722 0.384860 0.309334 O\n0.125453 0.021958 0.925663 O\n0.940653 0.960557 0.403985 O\n0.077506 0.237273 0.060927 O\n0.116561 0.218394 0.666490 O\n0.891610 0.607465 0.720416 O\n0.544559 0.054536 0.572182 O\n0.255004 0.738104 0.948554 O\n0.478763 0.324259 0.884834 O\n0.506100 0.446707 0.388159 O\n0.959542 0.100976 0.829617 O\n0.688225 0.900893 0.397754 O\n0.328272 0.545135 0.242048 O\n0.754659 0.804869 0.178495 O\n0.129743 0.390887 0.204209 O\n0.537902 0.032552 0.289072 O\n0.656885 0.852055 0.961887 O\n0.634112 0.817413 0.671480 O\n0.417465 0.882615 0.805309 O\n0.833060 0.732874 0.526862 O\n0.561231 0.298196 0.531369 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.787316510273619,
"density_atomic": 0.06518241787446846,
"volume": 1564.8391594867908,
"volume_molar": 9.238903612930924,
"formula_full": "W34 O68",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -931.66706432,
"energy_per_atom": -9.133990826666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.05906432,
"band_gap": 0.8221000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.862000Z",
"spacegroup": 1
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
"structure_string": "Ag8 H64 C32 S24 O24 F24\n1.0\n21.952532 0.000000 0.000000\n0.000000 9.243234 0.000000\n0.000000 0.035036 11.193354\nAg H C S O F\n8 64 32 24 24 24\ndirect\n0.754912 0.757536 0.247902 Ag\n0.253693 0.738340 0.162320 Ag\n0.254912 0.242464 0.252098 Ag\n0.245088 0.242464 0.752098 Ag\n0.753693 0.261660 0.337680 Ag\n0.745088 0.757536 0.747902 Ag\n0.246307 0.738340 0.662320 Ag\n0.746307 0.261660 0.837680 Ag\n0.260236 0.959874 0.437645 H\n0.389970 0.072544 0.781215 H\n0.576389 0.663261 0.528547 H\n0.108578 0.884054 0.234995 H\n0.391643 0.402243 0.332552 H\n0.321152 0.530238 0.457518 H\n0.376224 0.022217 0.627848 H\n0.391422 0.884054 0.734995 H\n0.094507 0.702138 0.550688 H\n0.892957 0.427785 0.864555 H\n0.107043 0.572215 0.135445 H\n0.111463 0.889999 0.573398 H\n0.589544 0.785782 0.650280 H\n0.923611 0.663261 0.028547 H\n0.594507 0.297862 0.949312 H\n0.905493 0.297862 0.449312 H\n0.878068 0.486462 0.713082 H\n0.245053 0.462329 0.470358 H\n0.678848 0.469762 0.542482 H\n0.110030 0.072544 0.281215 H\n0.815863 0.974253 0.544465 H\n0.239764 0.959874 0.937645 H\n0.076389 0.336739 0.971453 H\n0.611463 0.110001 0.926602 H\n0.254947 0.462329 0.970358 H\n0.121932 0.513538 0.286918 H\n0.739764 0.040126 0.562355 H\n0.608578 0.115946 0.265005 H\n0.410456 0.214218 0.349720 H\n0.423611 0.336739 0.471453 H\n0.184137 0.025747 0.455535 H\n0.910456 0.785782 0.150280 H\n0.106279 0.381420 0.175485 H\n0.745053 0.537671 0.029642 H\n0.607043 0.427785 0.364555 H\n0.621932 0.486462 0.213082 H\n0.089544 0.214218 0.849720 H\n0.178848 0.530238 0.957518 H\n0.610030 0.927456 0.218785 H\n0.083056 0.829154 0.430726 H\n0.606279 0.618580 0.324515 H\n0.893721 0.618580 0.824515 H\n0.754947 0.537671 0.529642 H\n0.876224 0.977783 0.872152 H\n0.891422 0.115946 0.765005 H\n0.405493 0.702138 0.050688 H\n0.760236 0.040126 0.062355 H\n0.891643 0.597757 0.167448 H\n0.916944 0.170846 0.569274 H\n0.392957 0.572215 0.635445 H\n0.123776 0.022217 0.127848 H\n0.583056 0.170846 0.069274 H\n0.608357 0.597757 0.667448 H\n0.378068 0.513538 0.786918 H\n0.821152 0.469762 0.042482 H\n0.684137 0.974253 0.044465 H\n0.393721 0.381420 0.675485 H\n0.416944 0.829154 0.930726 H\n0.388537 0.889999 0.073398 H\n0.888537 0.110001 0.426602 H\n0.623776 0.977783 0.372152 H\n0.889970 0.927456 0.718785 H\n0.315863 0.025747 0.955535 H\n0.108357 0.402243 0.832552 H\n0.611162 0.198279 0.991669 C\n0.129451 0.990483 0.221752 C\n0.051834 0.277641 0.528653 C\n0.870549 0.009517 0.778248 C\n0.707478 0.553440 0.501545 C\n0.370549 0.990483 0.721752 C\n0.388838 0.801721 0.008331 C\n0.888838 0.198279 0.491669 C\n0.448166 0.277641 0.028653 C\n0.111162 0.801721 0.508331 C\n0.954885 0.219524 0.132177 C\n0.626971 0.512666 0.308066 C\n0.873029 0.512666 0.808066 C\n0.126971 0.487334 0.191934 C\n0.551834 0.722359 0.971347 C\n0.894028 0.688559 0.104449 C\n0.292522 0.446560 0.498455 C\n0.454885 0.780476 0.367823 C\n0.605972 0.688559 0.604449 C\n0.212427 0.943843 0.411767 C\n0.792522 0.553440 0.001545 C\n0.207478 0.446560 0.998455 C\n0.105972 0.311441 0.895551 C\n0.948166 0.722359 0.471347 C\n0.712427 0.056157 0.088233 C\n0.394028 0.311441 0.395551 C\n0.787573 0.056157 0.588233 C\n0.045115 0.780476 0.867823 C\n0.373029 0.487334 0.691934 C\n0.629451 0.009517 0.278248 C\n0.545115 0.219524 0.632177 C\n0.287573 0.943843 0.911767 C\n0.817840 0.729984 0.051688 S\n0.792143 0.523075 0.840056 S\n0.317840 0.270016 0.448312 S\n0.789354 0.021915 0.749216 S\n0.210646 0.978085 0.250784 S\n0.188483 0.765480 0.460517 S\n0.635985 0.696016 0.965939 S\n0.289354 0.978085 0.750784 S\n0.135985 0.303984 0.534061 S\n0.364015 0.303984 0.034061 S\n0.707857 0.523075 0.340056 S\n0.688483 0.234520 0.039483 S\n0.682160 0.729984 0.551688 S\n0.864015 0.696016 0.465939 S\n0.629251 0.192126 0.621367 S\n0.811517 0.234520 0.539483 S\n0.292143 0.476925 0.659944 S\n0.207857 0.476925 0.159944 S\n0.311517 0.765480 0.960517 S\n0.710646 0.021915 0.249216 S\n0.129251 0.807874 0.878633 S\n0.182160 0.270016 0.948312 S\n0.870749 0.192126 0.121367 S\n0.370749 0.807874 0.378633 S\n0.637711 0.041135 0.655091 O\n0.137711 0.958865 0.844909 O\n0.653642 0.297791 0.706856 O\n0.362289 0.958865 0.344909 O\n0.857801 0.227310 0.996682 O\n0.356244 0.451357 0.076578 O\n0.846033 0.721331 0.589921 O\n0.642199 0.227310 0.496682 O\n0.862289 0.041135 0.155091 O\n0.656335 0.809509 0.882555 O\n0.346358 0.702209 0.293144 O\n0.156335 0.190491 0.617445 O\n0.346033 0.278669 0.910079 O\n0.343665 0.190491 0.117445 O\n0.846358 0.297791 0.206856 O\n0.653967 0.721331 0.089921 O\n0.143756 0.451357 0.576578 O\n0.643756 0.548643 0.923422 O\n0.142199 0.772690 0.003318 O\n0.856244 0.548643 0.423422 O\n0.843665 0.809509 0.382555 O\n0.357801 0.772690 0.503318 O\n0.153642 0.702209 0.793144 O\n0.153967 0.278669 0.410079 O\n0.974477 0.698499 0.363137 F\n0.484813 0.868492 0.445221 F\n0.524107 0.190856 0.743687 F\n0.470115 0.641196 0.395528 F\n0.515187 0.131508 0.554779 F\n0.015187 0.868492 0.945221 F\n0.538030 0.859874 0.005026 F\n0.038030 0.140126 0.494974 F\n0.024107 0.809144 0.756313 F\n0.025523 0.301501 0.636863 F\n0.474477 0.301501 0.136863 F\n0.975893 0.190856 0.243687 F\n0.526458 0.630154 0.051661 F\n0.529885 0.358804 0.604472 F\n0.026458 0.369846 0.448339 F\n0.473542 0.369846 0.948339 F\n0.461970 0.140126 0.994974 F\n0.525523 0.698499 0.863137 F\n0.029885 0.641196 0.895528 F\n0.973542 0.630154 0.551661 F\n0.475893 0.809144 0.256313 F\n0.984813 0.131508 0.054779 F\n0.961970 0.859874 0.505026 F\n0.970115 0.358804 0.104472 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.135782194472062,
"density_atomic": 0.07748967908095677,
"volume": 2271.270214142006,
"volume_molar": 7.7715391667946045,
"formula_full": "Ag8 H64 C32 S24 O24 F24",
"formula_reduced": "AgH8C4S3(OF)3",
"formula_anonymous": "AB3C3D3E4F8",
"energy": -930.98631725,
"energy_per_atom": -5.289694984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.41031725,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.361000Z",
"spacegroup": 14
},
{
"id": "mp-1244880",
"created_at": "2022-09-04T14:41:58.568758Z",
"structure_string": "W34 O68\n1.0\n11.499779 -0.169075 0.281001\n-0.183978 11.717175 -0.030366\n0.308841 -0.016166 12.058984\nW O\n34 68\ndirect\n0.692222 0.924680 0.555777 W\n0.716041 0.058381 0.972142 W\n0.236177 0.732090 0.474566 W\n0.023949 0.689770 0.241840 W\n0.383305 0.162121 0.298649 W\n0.865423 0.961603 0.713057 W\n0.007298 0.077100 0.998723 W\n0.015088 0.306001 0.530403 W\n0.781036 0.804482 0.065624 W\n0.113108 0.046562 0.745681 W\n0.761708 0.475521 0.032715 W\n0.113775 0.961689 0.299621 W\n0.699903 0.181830 0.572843 W\n0.190427 0.295501 0.683687 W\n0.330622 0.561385 0.946719 W\n0.515255 0.395574 0.256856 W\n0.763425 0.250217 0.135147 W\n0.654125 0.272447 0.882773 W\n0.785384 0.456271 0.711297 W\n0.887583 0.694090 0.587710 W\n0.072486 0.515238 0.705898 W\n0.573171 0.870718 0.829955 W\n0.557386 0.966912 0.162966 W\n0.646046 0.495750 0.507543 W\n0.338442 0.533918 0.635760 W\n0.214021 0.468100 0.349782 W\n0.338174 0.007055 0.591083 W\n0.437586 0.681736 0.225370 W\n0.048851 0.206126 0.239495 W\n0.252513 0.766705 0.817170 W\n0.457713 0.191582 0.034467 W\n0.039639 0.673178 0.968082 W\n0.431616 0.307647 0.484420 W\n0.054714 0.417746 0.067221 W\n0.233178 0.923029 0.718952 O\n0.742947 0.433777 0.870751 O\n0.208242 0.101349 0.272792 O\n0.471003 0.482975 0.525033 O\n0.938602 0.394936 0.656868 O\n0.850215 0.158343 0.014870 O\n0.054818 0.432463 0.446898 O\n0.043606 0.705126 0.552979 O\n0.640347 0.527265 0.671349 O\n0.394705 0.631019 0.070353 O\n0.884812 0.203926 0.235055 O\n0.078827 0.587139 0.122527 O\n0.740052 0.660551 0.008231 O\n0.115789 0.377650 0.799811 O\n0.374738 0.727285 0.361294 O\n0.931031 0.746109 0.106746 O\n0.624071 0.480392 0.115246 O\n0.012114 0.969087 0.630413 O\n0.853700 0.223621 0.538773 O\n0.556797 0.109337 0.909775 O\n0.114147 0.835010 0.206731 O\n0.942429 0.507131 0.974659 O\n0.636842 0.270575 0.225269 O\n0.153313 0.647934 0.340322 O\n0.109002 0.650428 0.808495 O\n0.404369 0.065661 0.127023 O\n0.857269 0.794381 0.710778 O\n0.350783 0.350130 0.635654 O\n0.385166 0.127581 0.476868 O\n0.377405 0.531227 0.797377 O\n0.813352 0.553323 0.532337 O\n0.446375 0.830828 0.165631 O\n0.268360 0.136101 0.686654 O\n0.718131 0.973971 0.818905 O\n0.354431 0.864926 0.530402 O\n0.291832 0.306492 0.390660 O\n0.211148 0.452417 0.994040 O\n0.583652 0.666937 0.246950 O\n0.863530 0.948934 0.003866 O\n0.041319 0.049916 0.156653 O\n0.281088 0.691323 0.652809 O\n0.264837 0.560067 0.492484 O\n0.404357 0.286348 0.170610 O\n0.054518 0.211572 0.395760 O\n0.183353 0.889114 0.411353 O\n0.905041 0.658671 0.334141 O\n0.701264 0.282945 0.716525 O\n0.865374 0.394452 0.133632 O\n0.146154 0.067258 0.915692 O\n0.974344 0.976263 0.360189 O\n0.054123 0.235279 0.058386 O\n0.062648 0.184339 0.648567 O\n0.902463 0.595740 0.719446 O\n0.593205 0.067135 0.627903 O\n0.138995 0.820776 0.929773 O\n0.498580 0.326702 0.952816 O\n0.631060 0.469101 0.350192 O\n0.951661 0.065633 0.828202 O\n0.728896 0.046908 0.461301 O\n0.386244 0.515226 0.263699 O\n0.707132 0.868617 0.190408 O\n0.115088 0.364145 0.220896 O\n0.523189 0.057633 0.293913 O\n0.626163 0.893698 0.995755 O\n0.603751 0.839458 0.669539 O\n0.417093 0.830468 0.845149 O\n0.793259 0.791039 0.508874 O\n0.607344 0.307543 0.514151 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.505981127090898,
"density_atomic": 0.06282754755613779,
"volume": 1623.4916683459717,
"volume_molar": 9.585191519084978,
"formula_full": "W34 O68",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -930.71688236,
"energy_per_atom": -9.124675317254901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -733.10888236,
"band_gap": 0.8961999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.658000Z",
"spacegroup": 1
},
{
"id": "mp-758806",
"created_at": "2022-09-04T14:40:24.319990Z",
"structure_string": "B80 P16 H64 Cl16\n1.0\n12.672293 0.000000 0.000000\n0.000000 13.614571 0.000000\n0.000000 0.000000 13.947524\nB P H Cl\n80 16 64 16\ndirect\n0.811757 0.006351 0.366530 B\n0.688243 0.006351 0.866530 B\n0.183196 0.013216 0.076486 B\n0.316804 0.013216 0.576486 B\n0.796559 0.020664 0.491344 B\n0.703441 0.020664 0.991344 B\n0.828882 0.072214 0.019001 B\n0.671118 0.072214 0.519001 B\n0.600871 0.097033 0.411639 B\n0.899129 0.097033 0.911639 B\n0.871966 0.110314 0.429171 B\n0.628034 0.110314 0.929171 B\n0.714765 0.146927 0.022397 B\n0.785235 0.146927 0.522397 B\n0.671644 0.193280 0.346819 B\n0.828356 0.193280 0.846819 B\n0.666274 0.194039 0.472784 B\n0.833726 0.194039 0.972784 B\n0.789464 0.220511 0.417622 B\n0.710536 0.220511 0.917622 B\n0.289464 0.279489 0.417622 B\n0.210536 0.279489 0.917622 B\n0.166274 0.305961 0.472784 B\n0.333726 0.305961 0.972784 B\n0.171644 0.306720 0.346819 B\n0.328356 0.306720 0.846819 B\n0.285235 0.353073 0.522397 B\n0.214765 0.353073 0.022397 B\n0.371966 0.389686 0.429171 B\n0.128034 0.389686 0.929171 B\n0.100871 0.402967 0.411639 B\n0.399129 0.402967 0.911639 B\n0.171118 0.427786 0.519001 B\n0.328882 0.427786 0.019001 B\n0.296559 0.479336 0.491344 B\n0.203441 0.479336 0.991344 B\n0.683196 0.486784 0.076486 B\n0.816804 0.486784 0.576486 B\n0.311757 0.493649 0.366530 B\n0.188243 0.493649 0.866530 B\n0.811757 0.506351 0.133470 B\n0.688243 0.506351 0.633470 B\n0.183196 0.513216 0.423514 B\n0.316804 0.513216 0.923514 B\n0.703441 0.520664 0.508656 B\n0.796559 0.520664 0.008656 B\n0.671118 0.572214 0.980999 B\n0.828882 0.572214 0.480999 B\n0.600871 0.597033 0.088361 B\n0.899129 0.597033 0.588361 B\n0.628034 0.610314 0.570829 B\n0.871966 0.610314 0.070829 B\n0.785235 0.646927 0.977603 B\n0.714765 0.646927 0.477603 B\n0.671644 0.693280 0.153181 B\n0.828356 0.693280 0.653181 B\n0.666274 0.694039 0.027216 B\n0.833726 0.694039 0.527216 B\n0.710536 0.720511 0.582378 B\n0.789464 0.720511 0.082378 B\n0.210536 0.779489 0.582378 B\n0.289464 0.779489 0.082378 B\n0.166274 0.805961 0.027216 B\n0.333726 0.805961 0.527216 B\n0.171644 0.806720 0.153181 B\n0.328356 0.806720 0.653181 B\n0.285235 0.853073 0.977603 B\n0.214765 0.853073 0.477603 B\n0.128034 0.889686 0.570829 B\n0.371966 0.889686 0.070829 B\n0.100871 0.902967 0.088361 B\n0.399129 0.902967 0.588361 B\n0.171118 0.927786 0.980999 B\n0.328882 0.927786 0.480999 B\n0.203441 0.979336 0.508656 B\n0.296559 0.979336 0.008656 B\n0.816804 0.986784 0.923514 B\n0.683196 0.986784 0.423514 B\n0.188243 0.993649 0.633470 B\n0.311757 0.993649 0.133470 B\n0.672142 0.047291 0.291329 P\n0.827858 0.047291 0.791329 P\n0.821513 0.145438 0.296107 P\n0.678487 0.145438 0.796107 P\n0.321513 0.354562 0.296107 P\n0.178487 0.354562 0.796107 P\n0.172142 0.452709 0.291329 P\n0.327858 0.452709 0.791329 P\n0.672142 0.547291 0.208671 P\n0.827858 0.547291 0.708671 P\n0.678487 0.645438 0.703893 P\n0.821513 0.645438 0.203893 P\n0.178487 0.854562 0.703893 P\n0.321513 0.854562 0.203893 P\n0.172142 0.952709 0.208671 P\n0.327858 0.952709 0.708671 P\n0.159295 0.037243 0.458393 H\n0.340705 0.037243 0.958393 H\n0.623892 0.049118 0.589655 H\n0.876108 0.049118 0.089655 H\n0.145330 0.093557 0.076390 H\n0.354670 0.093557 0.576390 H\n0.507264 0.092502 0.403433 H\n0.992736 0.092502 0.903433 H\n0.966015 0.114480 0.433134 H\n0.533985 0.114480 0.933134 H\n0.679140 0.178421 0.095445 H\n0.820860 0.178421 0.595445 H\n0.173768 0.198842 0.914059 H\n0.326232 0.198842 0.414059 H\n0.116333 0.241142 0.508290 H\n0.383667 0.241142 0.008290 H\n0.616333 0.258858 0.508290 H\n0.883667 0.258858 0.008290 H\n0.826232 0.301158 0.414059 H\n0.673768 0.301158 0.914059 H\n0.179140 0.321579 0.095445 H\n0.320860 0.321579 0.595445 H\n0.466015 0.385520 0.433134 H\n0.033985 0.385520 0.933134 H\n0.007264 0.407498 0.403433 H\n0.492736 0.407498 0.903433 H\n0.645330 0.406443 0.076390 H\n0.854670 0.406443 0.576390 H\n0.376108 0.450882 0.089655 H\n0.123892 0.450882 0.589655 H\n0.659295 0.462757 0.458393 H\n0.840705 0.462757 0.958393 H\n0.159295 0.537243 0.041607 H\n0.340705 0.537243 0.541607 H\n0.623892 0.549118 0.910345 H\n0.876108 0.549118 0.410345 H\n0.145330 0.593557 0.423610 H\n0.354670 0.593557 0.923610 H\n0.507264 0.592502 0.096567 H\n0.992736 0.592502 0.596567 H\n0.533985 0.614480 0.566866 H\n0.966015 0.614480 0.066866 H\n0.820860 0.678421 0.904555 H\n0.679140 0.678421 0.404555 H\n0.173768 0.698842 0.585941 H\n0.326232 0.698842 0.085941 H\n0.116333 0.741142 0.991710 H\n0.383667 0.741142 0.491710 H\n0.616333 0.758858 0.991710 H\n0.883667 0.758858 0.491710 H\n0.673768 0.801158 0.585941 H\n0.826232 0.801158 0.085941 H\n0.320860 0.821579 0.904555 H\n0.179140 0.821579 0.404555 H\n0.033985 0.885520 0.566866 H\n0.466015 0.885520 0.066866 H\n0.007264 0.907498 0.096567 H\n0.492736 0.907498 0.596567 H\n0.854670 0.906443 0.923610 H\n0.645330 0.906443 0.423610 H\n0.123892 0.950882 0.910345 H\n0.376108 0.950882 0.410345 H\n0.659295 0.962757 0.041607 H\n0.840705 0.962757 0.541607 H\n0.387191 0.088427 0.189253 Cl\n0.112809 0.088427 0.689253 Cl\n0.106958 0.218532 0.272514 Cl\n0.393042 0.218532 0.772514 Cl\n0.606958 0.281468 0.272514 Cl\n0.893042 0.281468 0.772514 Cl\n0.887191 0.411573 0.189253 Cl\n0.612809 0.411573 0.689253 Cl\n0.387191 0.588427 0.310747 Cl\n0.112809 0.588427 0.810747 Cl\n0.106958 0.718532 0.227486 Cl\n0.393042 0.718532 0.727486 Cl\n0.606958 0.781468 0.227486 Cl\n0.893042 0.781468 0.727486 Cl\n0.612809 0.911573 0.810747 Cl\n0.887191 0.911573 0.310747 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"Cl"
],
"chemical_system": "B-Cl-H-P",
"density": 1.3747676800356254,
"density_atomic": 0.0731402404051157,
"volume": 2406.33608838521,
"volume_molar": 8.233690136433827,
"formula_full": "B80 P16 H64 Cl16",
"formula_reduced": "B5PH4Cl",
"formula_anonymous": "ABC4D5",
"energy": -930.6917449799998,
"energy_per_atom": -5.288021278295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.41174498,
"band_gap": 4.1342,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.207000Z",
"spacegroup": 61
}
]
}