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_uncorrected&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=67",
"results": [
{
"id": "mp-1030245",
"created_at": "2022-09-04T14:39:45.036394Z",
"structure_string": "Ca54 Re18 N72\n1.0\n8.542230 -14.795576 0.000000\n8.542230 14.795576 0.000000\n0.000000 0.000000 9.391118\nCa Re N\n54 18 72\ndirect\n0.000000 0.000000 0.750584 Ca\n0.000000 0.000000 0.250584 Ca\n0.666667 0.333333 0.812022 Ca\n0.333333 0.666667 0.312022 Ca\n0.333333 0.666667 0.836642 Ca\n0.666667 0.333333 0.336642 Ca\n0.668830 0.691278 0.847564 Ca\n0.308722 0.977552 0.847564 Ca\n0.022448 0.331170 0.847564 Ca\n0.691278 0.668830 0.347564 Ca\n0.977552 0.308722 0.347564 Ca\n0.331170 0.022448 0.347564 Ca\n0.687932 0.031355 0.681574 Ca\n0.968645 0.656578 0.681574 Ca\n0.343422 0.312068 0.681574 Ca\n0.031355 0.687932 0.181574 Ca\n0.656578 0.968645 0.181574 Ca\n0.312068 0.343422 0.181574 Ca\n0.777171 0.866046 0.552344 Ca\n0.133954 0.911125 0.552344 Ca\n0.088875 0.222829 0.552344 Ca\n0.866046 0.777171 0.052344 Ca\n0.911125 0.133954 0.052344 Ca\n0.222829 0.088875 0.052344 Ca\n0.768234 0.918134 0.894343 Ca\n0.081866 0.850100 0.894343 Ca\n0.149900 0.231766 0.894343 Ca\n0.918134 0.768234 0.394343 Ca\n0.850100 0.081866 0.394343 Ca\n0.231766 0.149900 0.394343 Ca\n0.819900 0.256878 0.650969 Ca\n0.743122 0.563020 0.650969 Ca\n0.436980 0.180100 0.650969 Ca\n0.256878 0.819900 0.150969 Ca\n0.563020 0.743122 0.150969 Ca\n0.180100 0.436980 0.150969 Ca\n0.478180 0.595840 0.656506 Ca\n0.404160 0.882340 0.656506 Ca\n0.117660 0.521820 0.656506 Ca\n0.595840 0.478180 0.156506 Ca\n0.882340 0.404160 0.156506 Ca\n0.521820 0.117660 0.156506 Ca\n0.470076 0.893707 0.003090 Ca\n0.106293 0.576369 0.003090 Ca\n0.423631 0.529924 0.003090 Ca\n0.893707 0.470076 0.503090 Ca\n0.576369 0.106293 0.503090 Ca\n0.529924 0.423631 0.503090 Ca\n0.741310 0.186265 0.991859 Ca\n0.813735 0.555045 0.991859 Ca\n0.444955 0.258690 0.991859 Ca\n0.186265 0.741310 0.491859 Ca\n0.555045 0.813735 0.491859 Ca\n0.258690 0.444955 0.491859 Ca\n0.901625 0.130434 0.709500 Re\n0.869566 0.771190 0.709500 Re\n0.228810 0.098375 0.709500 Re\n0.130434 0.901625 0.209500 Re\n0.771190 0.869566 0.209500 Re\n0.098375 0.228810 0.209500 Re\n0.892068 0.445029 0.840642 Re\n0.554971 0.447040 0.840642 Re\n0.552960 0.107932 0.840642 Re\n0.445029 0.892068 0.340642 Re\n0.447040 0.554971 0.340642 Re\n0.107932 0.552960 0.340642 Re\n0.558430 0.792464 0.831940 Re\n0.207536 0.765964 0.831940 Re\n0.234036 0.441570 0.831940 Re\n0.792464 0.558430 0.331940 Re\n0.765964 0.207536 0.331940 Re\n0.441570 0.234036 0.331940 Re\n0.001524 0.136956 0.796624 N\n0.863044 0.864569 0.796624 N\n0.135431 0.998476 0.796624 N\n0.136956 0.001524 0.296624 N\n0.864569 0.863044 0.296624 N\n0.998476 0.135431 0.296624 N\n0.609203 0.878121 0.973600 N\n0.121879 0.731083 0.973600 N\n0.268917 0.390797 0.973600 N\n0.878121 0.609203 0.473600 N\n0.731083 0.121879 0.473600 N\n0.390797 0.268917 0.473600 N\n0.940063 0.213087 0.560399 N\n0.786913 0.726976 0.560399 N\n0.273024 0.059937 0.560399 N\n0.213087 0.940063 0.060399 N\n0.726976 0.786913 0.060399 N\n0.059937 0.273024 0.060399 N\n0.656860 0.164459 0.731684 N\n0.835541 0.492403 0.731684 N\n0.507598 0.343140 0.731684 N\n0.164459 0.656860 0.231684 N\n0.492403 0.835541 0.231684 N\n0.343140 0.507598 0.231684 N\n0.803290 0.340724 0.925687 N\n0.659276 0.462566 0.925687 N\n0.537434 0.196710 0.925687 N\n0.340724 0.803290 0.425687 N\n0.462566 0.659276 0.425687 N\n0.196710 0.537434 0.425687 N\n0.649008 0.813781 0.701999 N\n0.186219 0.835227 0.701999 N\n0.164773 0.350992 0.701999 N\n0.813781 0.649008 0.201999 N\n0.835227 0.186219 0.201999 N\n0.350992 0.164773 0.201999 N\n0.578757 0.050787 0.987242 N\n0.949213 0.527970 0.987242 N\n0.472030 0.421243 0.987242 N\n0.050787 0.578757 0.487242 N\n0.527970 0.949213 0.487242 N\n0.421243 0.472030 0.487242 N\n0.962395 0.416533 0.723513 N\n0.583467 0.545862 0.723513 N\n0.454138 0.037605 0.723513 N\n0.416533 0.962395 0.223513 N\n0.545862 0.583467 0.223513 N\n0.037605 0.454138 0.223513 N\n0.836759 0.160367 0.837575 N\n0.839633 0.676392 0.837575 N\n0.323608 0.163241 0.837575 N\n0.160367 0.836759 0.337575 N\n0.676392 0.839633 0.337575 N\n0.163241 0.323608 0.337575 N\n0.520402 0.678242 0.907755 N\n0.321758 0.842160 0.907755 N\n0.157840 0.479598 0.907755 N\n0.678242 0.520402 0.407755 N\n0.842160 0.321758 0.407755 N\n0.479598 0.157840 0.407755 N\n0.820621 0.014128 0.641443 N\n0.985872 0.806494 0.641443 N\n0.193506 0.179379 0.641443 N\n0.014128 0.820621 0.141443 N\n0.806494 0.985872 0.141443 N\n0.179379 0.193506 0.141443 N\n0.464174 0.797945 0.747482 N\n0.202055 0.666230 0.747482 N\n0.333770 0.535826 0.747482 N\n0.797945 0.464174 0.247482 N\n0.666230 0.202055 0.247482 N\n0.535826 0.333770 0.247482 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Ca",
"Re",
"N"
],
"chemical_system": "Ca-N-Re",
"density": 4.563947115871585,
"density_atomic": 0.060661348594215216,
"volume": 2373.8344652253927,
"volume_molar": 9.927475896199054,
"formula_full": "Ca54 Re18 N72",
"formula_reduced": "Ca3ReN4",
"formula_anonymous": "AB3C4",
"energy": -1076.77573978,
"energy_per_atom": -7.477609304027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1050.78373978,
"band_gap": 0.3606999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.017977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.993000Z",
"spacegroup": 159
},
{
"id": "mp-679958",
"created_at": "2022-09-04T14:46:20.234350Z",
"structure_string": "Na12 Nd8 N36 O108\n1.0\n13.257049 0.000000 0.000000\n0.000000 13.257049 0.000000\n0.000000 0.000000 13.257049\nNa Nd N O\n12 8 36 108\ndirect\n0.670059 0.079941 0.875000 Na\n0.625000 0.329941 0.579941 Na\n0.125000 0.170059 0.420059 Na\n0.170059 0.420059 0.125000 Na\n0.875000 0.670059 0.079941 Na\n0.579941 0.625000 0.329941 Na\n0.829941 0.920059 0.375000 Na\n0.079941 0.875000 0.670059 Na\n0.329941 0.579941 0.625000 Na\n0.920059 0.375000 0.829941 Na\n0.375000 0.829941 0.920059 Na\n0.420059 0.125000 0.170059 Na\n0.211957 0.788043 0.288043 Nd\n0.038043 0.038043 0.038043 Nd\n0.788043 0.288043 0.211957 Nd\n0.711957 0.711957 0.711957 Nd\n0.538043 0.461957 0.961957 Nd\n0.288043 0.211957 0.788043 Nd\n0.961957 0.538043 0.461957 Nd\n0.461957 0.961957 0.538043 Nd\n0.611868 0.867553 0.398010 N\n0.245017 0.875000 0.504983 N\n0.117553 0.638132 0.148010 N\n0.004983 0.254983 0.125000 N\n0.398010 0.611868 0.867553 N\n0.382447 0.361868 0.648010 N\n0.632447 0.601990 0.111868 N\n0.138132 0.351990 0.882447 N\n0.111868 0.632447 0.601990 N\n0.504983 0.245017 0.875000 N\n0.367553 0.101990 0.388132 N\n0.638132 0.148010 0.117553 N\n0.375000 0.995017 0.754983 N\n0.882447 0.138132 0.351990 N\n0.495017 0.745017 0.625000 N\n0.125000 0.004983 0.254983 N\n0.851990 0.617553 0.861868 N\n0.625000 0.495017 0.745017 N\n0.888132 0.132447 0.898010 N\n0.388132 0.367553 0.101990 N\n0.101990 0.388132 0.367553 N\n0.875000 0.504983 0.245017 N\n0.148010 0.117553 0.638132 N\n0.351990 0.882447 0.138132 N\n0.745017 0.625000 0.495017 N\n0.898010 0.888132 0.132447 N\n0.995017 0.754983 0.375000 N\n0.861868 0.851990 0.617553 N\n0.617553 0.861868 0.851990 N\n0.361868 0.648010 0.382447 N\n0.648010 0.382447 0.361868 N\n0.132447 0.898010 0.888132 N\n0.254983 0.125000 0.004983 N\n0.867553 0.398010 0.611868 N\n0.754983 0.375000 0.995017 N\n0.601990 0.111868 0.632447 N\n0.022658 0.667777 0.591677 O\n0.944109 0.867464 0.050087 O\n0.823063 0.345519 0.676063 O\n0.426937 0.426063 0.595519 O\n0.194109 0.199913 0.617464 O\n0.882536 0.805891 0.699913 O\n0.694109 0.300087 0.382536 O\n0.764318 0.585638 0.411383 O\n0.949913 0.444109 0.632536 O\n0.436009 0.313991 0.875000 O\n0.514318 0.661383 0.664362 O\n0.408323 0.522658 0.832223 O\n0.323063 0.154481 0.323937 O\n0.382536 0.694109 0.300087 O\n0.522658 0.832223 0.408323 O\n0.272658 0.658323 0.417777 O\n0.411383 0.764318 0.585638 O\n0.323937 0.323063 0.154481 O\n0.813991 0.625000 0.563991 O\n0.125000 0.936009 0.186009 O\n0.417777 0.272658 0.658323 O\n0.085638 0.088617 0.235682 O\n0.404481 0.926937 0.073937 O\n0.164362 0.985682 0.338617 O\n0.838617 0.335638 0.014318 O\n0.595519 0.426937 0.426063 O\n0.167777 0.908323 0.977342 O\n0.117464 0.305891 0.800087 O\n0.050087 0.944109 0.867464 O\n0.444109 0.632536 0.949913 O\n0.908323 0.977342 0.167777 O\n0.832223 0.408323 0.522658 O\n0.082223 0.727342 0.158323 O\n0.926937 0.073937 0.404481 O\n0.176937 0.845519 0.823937 O\n0.699913 0.882536 0.805891 O\n0.088617 0.235682 0.085638 O\n0.664362 0.514318 0.661383 O\n0.654481 0.176063 0.676937 O\n0.582223 0.772658 0.841677 O\n0.305891 0.800087 0.117464 O\n0.841677 0.582223 0.772658 O\n0.985682 0.338617 0.164362 O\n0.667777 0.591677 0.022658 O\n0.591677 0.022658 0.667777 O\n0.573937 0.095519 0.073063 O\n0.235682 0.085638 0.088617 O\n0.341677 0.917777 0.227342 O\n0.676063 0.823063 0.345519 O\n0.414362 0.911383 0.735682 O\n0.735682 0.414362 0.911383 O\n0.632536 0.949913 0.444109 O\n0.095519 0.073063 0.573937 O\n0.161383 0.835638 0.485682 O\n0.555891 0.132536 0.550087 O\n0.800087 0.117464 0.305891 O\n0.661383 0.664362 0.514318 O\n0.375000 0.063991 0.686009 O\n0.338617 0.164362 0.985682 O\n0.573063 0.926063 0.904481 O\n0.911383 0.735682 0.414362 O\n0.158323 0.082223 0.727342 O\n0.772658 0.841677 0.582223 O\n0.073937 0.404481 0.926937 O\n0.550087 0.555891 0.132536 O\n0.867464 0.050087 0.944109 O\n0.132536 0.550087 0.555891 O\n0.154481 0.323937 0.323063 O\n0.585638 0.411383 0.764318 O\n0.823937 0.176937 0.845519 O\n0.617464 0.194109 0.199913 O\n0.875000 0.436009 0.313991 O\n0.014318 0.838617 0.335638 O\n0.485682 0.161383 0.835638 O\n0.914362 0.588617 0.264318 O\n0.588617 0.264318 0.914362 O\n0.845519 0.823937 0.176937 O\n0.727342 0.158323 0.082223 O\n0.313991 0.875000 0.436009 O\n0.367464 0.449913 0.055891 O\n0.977342 0.167777 0.908323 O\n0.055891 0.367464 0.449913 O\n0.477342 0.332223 0.091677 O\n0.926063 0.904481 0.573063 O\n0.449913 0.055891 0.367464 O\n0.835638 0.485682 0.161383 O\n0.091677 0.477342 0.332223 O\n0.904481 0.573063 0.926063 O\n0.805891 0.699913 0.882536 O\n0.426063 0.595519 0.426937 O\n0.676937 0.654481 0.176063 O\n0.176063 0.676937 0.654481 O\n0.658323 0.417777 0.272658 O\n0.073063 0.573937 0.095519 O\n0.063991 0.686009 0.375000 O\n0.300087 0.382536 0.694109 O\n0.917777 0.227342 0.341677 O\n0.686009 0.375000 0.063991 O\n0.625000 0.563991 0.813991 O\n0.332223 0.091677 0.477342 O\n0.199913 0.617464 0.194109 O\n0.936009 0.186009 0.125000 O\n0.264318 0.914362 0.588617 O\n0.345519 0.676063 0.823063 O\n0.563991 0.813991 0.625000 O\n0.186009 0.125000 0.936009 O\n0.335638 0.014318 0.838617 O\n0.227342 0.341677 0.917777 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Na",
"Nd",
"N",
"O"
],
"chemical_system": "N-Na-Nd-O",
"density": 2.6099105519728614,
"density_atomic": 0.07038875173417201,
"volume": 2329.9177206516933,
"volume_molar": 8.555544190843204,
"formula_full": "Na12 Nd8 N36 O108",
"formula_reduced": "Na3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1124.3823240099998,
"energy_per_atom": -6.8559897805487795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1050.18632401,
"band_gap": 3.4965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0460747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.662000Z",
"spacegroup": 213
},
{
"id": "mp-1076894",
"created_at": "2022-09-04T14:47:22.399279Z",
"structure_string": "K20 Na12 Nb28 W4 O80\n1.0\n-0.010455 -0.001077 11.581988\n11.762420 -0.019971 -0.009850\n-5.902199 15.717698 -5.788436\nK Na Nb W O\n20 12 28 4 80\ndirect\n0.305920 0.061009 0.113296 K\n0.304704 0.564725 0.108168 K\n0.797629 0.060124 0.104555 K\n0.812301 0.558878 0.116879 K\n0.813542 0.574495 0.622198 K\n0.204864 0.935106 0.396197 K\n0.196111 0.931433 0.880520 K\n0.698132 0.442725 0.389223 K\n0.687698 0.425094 0.882784 K\n0.692000 0.931373 0.382146 K\n0.690852 0.921903 0.876805 K\n0.047675 0.292407 0.107198 K\n0.059945 0.789907 0.105815 K\n0.556297 0.305696 0.114508 K\n0.559807 0.802845 0.118959 K\n0.443369 0.200529 0.387027 K\n0.453871 0.712766 0.394590 K\n0.447496 0.707322 0.890265 K\n0.948883 0.694031 0.385146 K\n0.941504 0.697281 0.879123 K\n0.298519 0.078213 0.604526 Na\n0.303622 0.571871 0.604188 Na\n0.802936 0.068165 0.598870 Na\n0.203992 0.438437 0.406213 Na\n0.195673 0.433310 0.897730 Na\n0.046171 0.279091 0.605259 Na\n0.061116 0.793745 0.609308 Na\n0.551313 0.284225 0.600860 Na\n0.555249 0.789672 0.608202 Na\n0.443328 0.214364 0.896892 Na\n0.955716 0.221045 0.407298 Na\n0.945388 0.216446 0.897690 Na\n0.006425 0.000364 0.502052 Nb\n0.009359 0.503318 0.505288 Nb\n0.509138 0.003987 0.506488 Nb\n0.500252 0.500427 0.997753 Nb\n0.507325 0.502816 0.503921 Nb\n0.248496 0.247557 0.997172 Nb\n0.256655 0.255005 0.504699 Nb\n0.260496 0.752398 0.505323 Nb\n0.746060 0.244249 0.995250 Nb\n0.757364 0.251404 0.502393 Nb\n0.751557 0.743651 0.996615 Nb\n0.760272 0.752273 0.504106 Nb\n0.093916 0.082452 0.253394 Nb\n0.084689 0.085857 0.745884 Nb\n0.147150 0.573709 0.254674 Nb\n0.137402 0.566770 0.748966 Nb\n0.626686 0.104049 0.251431 Nb\n0.581769 0.081269 0.745068 Nb\n0.606413 0.597993 0.251325 Nb\n0.592556 0.566606 0.744182 Nb\n0.344218 0.419049 0.254097 Nb\n0.340694 0.424877 0.746502 Nb\n0.358891 0.907012 0.250956 Nb\n0.372456 0.928041 0.744848 Nb\n0.872232 0.397713 0.252105 Nb\n0.858802 0.395944 0.746258 Nb\n0.894829 0.930122 0.253652 Nb\n0.875005 0.937286 0.747677 Nb\n0.998613 0.996057 0.995488 W\n0.000776 0.495254 0.997488 W\n0.500006 0.998920 0.995919 W\n0.250917 0.746845 0.995159 W\n0.126093 0.125828 0.499792 O\n0.121359 0.121895 0.994400 O\n0.133852 0.622487 0.499411 O\n0.123702 0.613657 0.980714 O\n0.630275 0.127228 0.501355 O\n0.622515 0.126480 0.989243 O\n0.632291 0.630730 0.504928 O\n0.627456 0.621314 0.999991 O\n0.127723 0.364205 0.996073 O\n0.135380 0.379456 0.508334 O\n0.124505 0.874202 0.998076 O\n0.139631 0.880876 0.515081 O\n0.619295 0.371309 0.996354 O\n0.635262 0.380682 0.512559 O\n0.635687 0.867559 0.003402 O\n0.639313 0.888793 0.516535 O\n0.377292 0.128789 0.502055 O\n0.367916 0.128840 0.991679 O\n0.380538 0.622153 0.499544 O\n0.376164 0.618332 0.993271 O\n0.876148 0.121396 0.489271 O\n0.869242 0.117101 0.987764 O\n0.885802 0.628299 0.503250 O\n0.868815 0.624014 0.994634 O\n0.370928 0.371287 0.995391 O\n0.381135 0.379394 0.507964 O\n0.377525 0.874157 0.005529 O\n0.389624 0.882205 0.515421 O\n0.869479 0.365407 0.999623 O\n0.891277 0.380505 0.514640 O\n0.874587 0.870284 0.996410 O\n0.884962 0.879042 0.506097 O\n0.059053 0.071810 0.137602 O\n0.055720 0.089556 0.633262 O\n0.087305 0.575722 0.141112 O\n0.094634 0.593122 0.643318 O\n0.569512 0.086300 0.133715 O\n0.565904 0.102693 0.640232 O\n0.561554 0.562584 0.128412 O\n0.569273 0.582375 0.636385 O\n0.442259 0.424404 0.367820 O\n0.431407 0.432287 0.859704 O\n0.437941 0.933965 0.374881 O\n0.436317 0.915437 0.852953 O\n0.938580 0.419248 0.373452 O\n0.924072 0.399859 0.859694 O\n0.954551 0.909950 0.361724 O\n0.937627 0.917829 0.854485 O\n0.311208 0.314691 0.136120 O\n0.320111 0.305299 0.635627 O\n0.311887 0.809925 0.132832 O\n0.341034 0.793719 0.641304 O\n0.812605 0.301677 0.129407 O\n0.834300 0.283618 0.633968 O\n0.841541 0.809717 0.142190 O\n0.848137 0.808105 0.644358 O\n0.185710 0.196025 0.366526 O\n0.175339 0.185067 0.860644 O\n0.200371 0.693887 0.368665 O\n0.196505 0.691823 0.855507 O\n0.688184 0.206781 0.372018 O\n0.673090 0.184200 0.858109 O\n0.687757 0.691129 0.375389 O\n0.675122 0.671996 0.862127 O\n0.482932 0.024122 0.254084 O\n0.409796 0.096667 0.746965 O\n0.447513 0.554702 0.252833 O\n0.420363 0.571796 0.737077 O\n0.929466 0.105707 0.264277 O\n0.911942 0.103733 0.747542 O\n0.982533 0.520874 0.252639 O\n0.968583 0.521174 0.747768 O\n0.181232 0.409574 0.265546 O\n0.168675 0.396176 0.747652 O\n0.196250 0.944474 0.253875 O\n0.197214 0.956177 0.733474 O\n0.737100 0.490299 0.253696 O\n0.686817 0.425615 0.733079 O\n0.731450 0.978956 0.253933 O\n0.698714 0.955743 0.734655 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.403550765004819,
"density_atomic": 0.06729552867573528,
"volume": 2139.8152720348867,
"volume_molar": 8.948797755966515,
"formula_full": "K20 Na12 Nb28 W4 O80",
"formula_reduced": "K5Na3Nb7WO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1122.77713472,
"energy_per_atom": -7.797063435555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1050.06513472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2478228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.428000Z",
"spacegroup": 1
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.768090725100312,
"density_atomic": 0.07336318660440144,
"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
"energy_per_atom": -7.946301751319445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.27545219,
"band_gap": 0.0131999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 0.793686 F\n0.651362 0.012216 0.706314 F\n0.151362 0.487784 0.293686 F\n0.348638 0.512216 0.793686 F\n0.848638 0.987784 0.206314 F\n0.108470 0.949626 0.281590 F\n0.608470 0.550374 0.718410 F\n0.891530 0.449626 0.218410 F\n0.391530 0.050374 0.781590 F\n0.891530 0.050374 0.718410 F\n0.391530 0.449626 0.281590 F\n0.108470 0.550374 0.781590 F\n0.608470 0.949626 0.218410 F\n0.204183 0.075087 0.294798 F\n0.704183 0.424913 0.705202 F\n0.795817 0.575087 0.205202 F\n0.295817 0.924913 0.794798 F\n0.795817 0.924913 0.705202 F\n0.295817 0.575087 0.294798 F\n0.204183 0.424913 0.794798 F\n0.704183 0.075087 0.205202 F\n0.333148 0.094820 0.144798 F\n0.833148 0.405180 0.855202 F\n0.666852 0.594820 0.355202 F\n0.166852 0.905180 0.644798 F\n0.666852 0.905180 0.855202 F\n0.166852 0.594820 0.144798 F\n0.333148 0.405180 0.644798 F\n0.833148 0.094820 0.355202 F\n0.156525 0.107763 0.137301 F\n0.656525 0.392237 0.862699 F\n0.843475 0.607763 0.362699 F\n0.343475 0.892237 0.637301 F\n0.843475 0.892237 0.862699 F\n0.343475 0.607763 0.137301 F\n0.156525 0.392237 0.637301 F\n0.656525 0.107763 0.362699 F\n0.263960 0.382460 0.038522 F\n0.763960 0.117540 0.961478 F\n0.736040 0.882460 0.461478 F\n0.236040 0.617540 0.538522 F\n0.736040 0.617540 0.961478 F\n0.236040 0.882460 0.038522 F\n0.263960 0.117540 0.538522 F\n0.763960 0.382460 0.461478 F\n0.258824 0.161723 0.019769 F\n0.758824 0.338277 0.980231 F\n0.741176 0.661723 0.480231 F\n0.241176 0.838277 0.519769 F\n0.741176 0.838277 0.980231 F\n0.241176 0.661723 0.019769 F\n0.258824 0.338277 0.519769 F\n0.758824 0.161723 0.480231 F\n0.255254 0.278124 0.923506 F\n0.755254 0.221876 0.076494 F\n0.744746 0.778124 0.576494 F\n0.244746 0.721876 0.423506 F\n0.744746 0.721876 0.076494 F\n0.244746 0.778124 0.923506 F\n0.255254 0.221876 0.423506 F\n0.755254 0.278124 0.576494 F\n0.267417 0.262063 0.137851 F\n0.767417 0.237937 0.862149 F\n0.732583 0.762063 0.362149 F\n0.232583 0.737937 0.637851 F\n0.732583 0.737937 0.862149 F\n0.232583 0.762063 0.137851 F\n0.267417 0.237937 0.637851 F\n0.767417 0.262063 0.362149 F\n0.384912 0.268923 0.024779 F\n0.884912 0.231077 0.975221 F\n0.615088 0.768923 0.475221 F\n0.115088 0.731077 0.524779 F\n0.615088 0.731077 0.975221 F\n0.115088 0.768923 0.024779 F\n0.384912 0.231077 0.524779 F\n0.884912 0.268923 0.475221 F\n0.138803 0.271960 0.036543 F\n0.638803 0.228040 0.963457 F\n0.861197 0.771960 0.463457 F\n0.361197 0.728040 0.536543 F\n0.861197 0.728040 0.963457 F\n0.361197 0.771960 0.036543 F\n0.138803 0.228040 0.536543 F\n0.638803 0.271960 0.463457 F\n0.054187 0.928830 0.932429 F\n0.554187 0.571170 0.067571 F\n0.945813 0.428830 0.567571 F\n0.445813 0.071170 0.432429 F\n0.945813 0.071170 0.067571 F\n0.445813 0.428830 0.932429 F\n0.054187 0.571170 0.432429 F\n0.554187 0.928830 0.567571 F\n0.912334 0.926013 0.020597 F\n0.412334 0.573987 0.979403 F\n0.087666 0.426013 0.479403 F\n0.587666 0.073987 0.520597 F\n0.087666 0.073987 0.979403 F\n0.587666 0.426013 0.020597 F\n0.912334 0.573987 0.520597 F\n0.412334 0.926013 0.479403 F\n0.930944 0.036754 0.917657 F\n0.430944 0.463246 0.082343 F\n0.069056 0.536754 0.582343 F\n0.569056 0.963246 0.417657 F\n0.069056 0.963246 0.082343 F\n0.569056 0.536754 0.917657 F\n0.930944 0.463246 0.417657 F\n0.430944 0.036754 0.582343 F\n0.892849 0.971980 0.452317 F\n0.392849 0.528020 0.547683 F\n0.107151 0.471980 0.047683 F\n0.607151 0.028020 0.952317 F\n0.107151 0.028020 0.547683 F\n0.607151 0.471980 0.452317 F\n0.892849 0.528020 0.952317 F\n0.392849 0.971980 0.047683 F\n0.038461 0.042246 0.405564 F\n0.538461 0.457754 0.594436 F\n0.961539 0.542246 0.094436 F\n0.461539 0.957754 0.905564 F\n0.961539 0.957754 0.594436 F\n0.461539 0.542246 0.405564 F\n0.038461 0.457754 0.905564 F\n0.538461 0.042246 0.094436 F\n0.952765 0.096801 0.526357 F\n0.452765 0.403199 0.473643 F\n0.047235 0.596801 0.973643 F\n0.547235 0.903199 0.026357 F\n0.047235 0.903199 0.473643 F\n0.547235 0.596801 0.526357 F\n0.952765 0.403199 0.026357 F\n0.452765 0.096801 0.973643 F\n0.868259 0.204746 0.219022 Se\n0.368259 0.295254 0.780978 Se\n0.131741 0.704746 0.280978 Se\n0.631741 0.795254 0.719022 Se\n0.131741 0.795254 0.780978 Se\n0.631741 0.704746 0.219022 Se\n0.868259 0.295254 0.719022 Se\n0.368259 0.204746 0.280978 Se\n0.001352 0.323466 0.313887 Se\n0.501352 0.176534 0.686113 Se\n0.998648 0.823466 0.186113 Se\n0.498648 0.676534 0.813887 Se\n0.998648 0.676534 0.686113 Se\n0.498648 0.823466 0.313887 Se\n0.001352 0.176534 0.813887 Se\n0.501352 0.323466 0.186113 Se\n0.073473 0.213121 0.346876 Se\n0.573473 0.286879 0.653124 Se\n0.926527 0.713121 0.153124 Se\n0.426527 0.786879 0.846876 Se\n0.926527 0.786879 0.653124 Se\n0.426527 0.713121 0.346876 Se\n0.073473 0.286879 0.846876 Se\n0.573473 0.213121 0.153124 Se\n0.066286 0.338510 0.196069 Se\n0.566286 0.161490 0.803931 Se\n0.933714 0.838510 0.303931 Se\n0.433714 0.661490 0.696069 Se\n0.933714 0.661490 0.803931 Se\n0.433714 0.838510 0.196069 Se\n0.066286 0.161490 0.696069 Se\n0.566286 0.338510 0.303931 Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.13630747,
"band_gap": 1.7622000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1020160",
"created_at": "2022-09-04T14:48:07.041782Z",
"structure_string": "Na24 Zn8 B40 O80\n1.0\n7.984618 0.000000 0.000000\n0.000000 12.382849 0.000000\n0.000000 0.000000 18.242433\nNa Zn B O\n24 8 40 80\ndirect\n0.707319 0.572768 0.429652 Na\n0.207319 0.927232 0.570348 Na\n0.292681 0.072768 0.070348 Na\n0.792681 0.427232 0.929652 Na\n0.292681 0.427232 0.570348 Na\n0.792681 0.072768 0.429652 Na\n0.707319 0.927232 0.929652 Na\n0.207319 0.572768 0.070348 Na\n0.331044 0.081622 0.421393 Na\n0.831044 0.418378 0.578607 Na\n0.668956 0.581622 0.078607 Na\n0.168956 0.918378 0.921393 Na\n0.668956 0.918378 0.578607 Na\n0.168956 0.581622 0.421393 Na\n0.331044 0.418378 0.921393 Na\n0.831044 0.081622 0.078607 Na\n0.310182 0.347194 0.245398 Na\n0.810182 0.152806 0.754602 Na\n0.689818 0.847194 0.254602 Na\n0.189818 0.652806 0.745398 Na\n0.689818 0.652806 0.754602 Na\n0.189818 0.847194 0.245398 Na\n0.310182 0.152806 0.745398 Na\n0.810182 0.347194 0.254602 Na\n0.576232 0.323469 0.403318 Zn\n0.076232 0.176531 0.596682 Zn\n0.423768 0.823469 0.096682 Zn\n0.923768 0.676531 0.903318 Zn\n0.423768 0.676531 0.596682 Zn\n0.923768 0.823469 0.403318 Zn\n0.576232 0.176531 0.903318 Zn\n0.076232 0.323469 0.096682 Zn\n0.920228 0.342960 0.424636 B\n0.420228 0.157040 0.575364 B\n0.079772 0.842960 0.075364 B\n0.579772 0.657040 0.924636 B\n0.079772 0.657040 0.575364 B\n0.579772 0.842960 0.424636 B\n0.920228 0.157040 0.924636 B\n0.420228 0.342960 0.075364 B\n0.227394 0.327808 0.427028 B\n0.727394 0.172192 0.572972 B\n0.772606 0.827808 0.072972 B\n0.272606 0.672192 0.927028 B\n0.772606 0.672192 0.572972 B\n0.272606 0.827808 0.427028 B\n0.227394 0.172192 0.927028 B\n0.727394 0.327808 0.072972 B\n0.063259 0.212909 0.336392 B\n0.563259 0.287091 0.663608 B\n0.936741 0.712909 0.163608 B\n0.436741 0.787091 0.836392 B\n0.936741 0.787091 0.663608 B\n0.436741 0.712909 0.336392 B\n0.063259 0.287091 0.836392 B\n0.563259 0.212909 0.163608 B\n0.555128 0.150574 0.297096 B\n0.055128 0.349426 0.702904 B\n0.444872 0.650574 0.202904 B\n0.944872 0.849426 0.797096 B\n0.444872 0.849426 0.702904 B\n0.944872 0.650574 0.297096 B\n0.555128 0.349426 0.797096 B\n0.055128 0.150574 0.202904 B\n0.509696 0.521541 0.301415 B\n0.009696 0.978459 0.698585 B\n0.490304 0.021541 0.198585 B\n0.990304 0.478459 0.801415 B\n0.490304 0.478459 0.698585 B\n0.990304 0.021541 0.301415 B\n0.509696 0.978459 0.801415 B\n0.009696 0.521541 0.198585 B\n0.574183 0.169747 0.369495 O\n0.074183 0.330253 0.630505 O\n0.425817 0.669747 0.130505 O\n0.925817 0.830253 0.869495 O\n0.425817 0.830253 0.630505 O\n0.925817 0.669747 0.369495 O\n0.574183 0.330253 0.869495 O\n0.074183 0.169747 0.130505 O\n0.219683 0.253665 0.369902 O\n0.719683 0.246335 0.630098 O\n0.780317 0.753665 0.130098 O\n0.280317 0.746335 0.869902 O\n0.780317 0.746335 0.630098 O\n0.280317 0.753665 0.369902 O\n0.219683 0.246335 0.869902 O\n0.719683 0.253665 0.130098 O\n0.778118 0.381706 0.455149 O\n0.278118 0.118294 0.544851 O\n0.221882 0.881706 0.044851 O\n0.721882 0.618294 0.955149 O\n0.221882 0.618294 0.544851 O\n0.721882 0.881706 0.455149 O\n0.778118 0.118294 0.955149 O\n0.278118 0.381706 0.044851 O\n0.371687 0.358331 0.458517 O\n0.871687 0.141669 0.541483 O\n0.628313 0.858331 0.041483 O\n0.128313 0.641669 0.958517 O\n0.628313 0.641669 0.541483 O\n0.128313 0.858331 0.458517 O\n0.371687 0.141669 0.958517 O\n0.871687 0.358331 0.041483 O\n0.575644 0.425837 0.318663 O\n0.075644 0.074163 0.681337 O\n0.424356 0.925837 0.181337 O\n0.924356 0.574163 0.818663 O\n0.424356 0.574163 0.681337 O\n0.924356 0.925837 0.318663 O\n0.575644 0.074163 0.818663 O\n0.075644 0.425837 0.181337 O\n0.573697 0.229075 0.243557 O\n0.073697 0.270925 0.756443 O\n0.426303 0.729075 0.256443 O\n0.926303 0.770925 0.743557 O\n0.426303 0.770925 0.756443 O\n0.926303 0.729075 0.243557 O\n0.573697 0.270925 0.743557 O\n0.073697 0.229075 0.256443 O\n0.456913 0.596396 0.353877 O\n0.956913 0.903604 0.646123 O\n0.543087 0.096396 0.146123 O\n0.043087 0.403604 0.853877 O\n0.543087 0.403604 0.646123 O\n0.043087 0.096396 0.353877 O\n0.456913 0.903604 0.853877 O\n0.956913 0.596396 0.146123 O\n0.490215 0.545805 0.225900 O\n0.990215 0.954195 0.774100 O\n0.509785 0.045805 0.274100 O\n0.009785 0.454195 0.725900 O\n0.509785 0.454195 0.774100 O\n0.009785 0.045805 0.225900 O\n0.490215 0.954195 0.725900 O\n0.990215 0.545805 0.274100 O\n0.917154 0.273075 0.365332 O\n0.417154 0.226925 0.634668 O\n0.082846 0.773075 0.134668 O\n0.582846 0.726925 0.865332 O\n0.082846 0.726925 0.634668 O\n0.582846 0.773075 0.365332 O\n0.917154 0.226925 0.865332 O\n0.417154 0.273075 0.134668 O\n0.077271 0.376652 0.452387 O\n0.577271 0.123348 0.547613 O\n0.922729 0.876652 0.047613 O\n0.422729 0.623348 0.952387 O\n0.922729 0.623348 0.547613 O\n0.422729 0.876652 0.452387 O\n0.077271 0.123348 0.952387 O\n0.577271 0.376652 0.047613 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Zn",
"B",
"O"
],
"chemical_system": "B-Na-O-Zn",
"density": 2.566219432967263,
"density_atomic": 0.08427254459557355,
"volume": 1803.671655216447,
"volume_molar": 7.146029337194495,
"formula_full": "Na24 Zn8 B40 O80",
"formula_reduced": "Na3Zn(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1103.71104448,
"energy_per_atom": -7.261256871578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.75104448,
"band_gap": 4.222099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.256000Z",
"spacegroup": 61
},
{
"id": "mp-1201362",
"created_at": "2022-09-04T14:46:52.274787Z",
"structure_string": "Na8 B48 N8 O80\n1.0\n12.466926 0.000000 0.000000\n0.000000 12.466926 0.000000\n0.000000 0.000000 12.466926\nNa B N O\n8 48 8 80\ndirect\n0.355508 0.644492 0.144492 Na\n0.644492 0.144492 0.355508 Na\n0.144492 0.355508 0.644492 Na\n0.855508 0.855508 0.855508 Na\n0.644492 0.355508 0.855508 Na\n0.355508 0.855508 0.644492 Na\n0.855508 0.644492 0.355508 Na\n0.144492 0.144492 0.144492 Na\n0.303511 0.670918 0.858934 B\n0.696489 0.170918 0.641066 B\n0.196489 0.329082 0.358934 B\n0.803511 0.829082 0.141066 B\n0.858934 0.303511 0.670918 B\n0.641066 0.696489 0.170918 B\n0.358934 0.196489 0.329082 B\n0.141066 0.803511 0.829082 B\n0.670918 0.858934 0.303511 B\n0.170918 0.641066 0.696489 B\n0.329082 0.358934 0.196489 B\n0.829082 0.141066 0.803511 B\n0.696489 0.329082 0.141066 B\n0.303511 0.829082 0.358934 B\n0.803511 0.670918 0.641066 B\n0.196489 0.170918 0.858934 B\n0.141066 0.696489 0.329082 B\n0.358934 0.303511 0.829082 B\n0.641066 0.803511 0.670918 B\n0.858934 0.196489 0.170918 B\n0.329082 0.141066 0.696489 B\n0.829082 0.358934 0.303511 B\n0.670918 0.641066 0.803511 B\n0.170918 0.858934 0.196489 B\n0.222501 0.780028 0.008223 B\n0.777499 0.280028 0.491777 B\n0.277499 0.219972 0.508223 B\n0.722501 0.719972 0.991777 B\n0.008223 0.222501 0.780028 B\n0.491777 0.777499 0.280028 B\n0.508223 0.277499 0.219972 B\n0.991777 0.722501 0.719972 B\n0.780028 0.008223 0.222501 B\n0.280028 0.491777 0.777499 B\n0.219972 0.508223 0.277499 B\n0.719972 0.991777 0.722501 B\n0.777499 0.219972 0.991777 B\n0.222501 0.719972 0.508223 B\n0.722501 0.780028 0.491777 B\n0.277499 0.280028 0.008223 B\n0.991777 0.777499 0.219972 B\n0.508223 0.222501 0.719972 B\n0.491777 0.722501 0.780028 B\n0.008223 0.277499 0.280028 B\n0.219972 0.991777 0.777499 B\n0.719972 0.508223 0.222501 B\n0.780028 0.491777 0.722501 B\n0.280028 0.008223 0.277499 B\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.195853 0.695853 0.804147 O\n0.804147 0.195853 0.695853 O\n0.304147 0.304147 0.304147 O\n0.695853 0.804147 0.195853 O\n0.804147 0.304147 0.195853 O\n0.195853 0.804147 0.304147 O\n0.695853 0.695853 0.695853 O\n0.304147 0.195853 0.804147 O\n0.324990 0.557134 0.852554 O\n0.675010 0.057134 0.647446 O\n0.175010 0.442866 0.352554 O\n0.824990 0.942866 0.147446 O\n0.852554 0.324990 0.557134 O\n0.647446 0.675010 0.057134 O\n0.352554 0.175010 0.442866 O\n0.147446 0.824990 0.942866 O\n0.557134 0.852554 0.324990 O\n0.057134 0.647446 0.675010 O\n0.442866 0.352554 0.175010 O\n0.942866 0.147446 0.824990 O\n0.675010 0.442866 0.147446 O\n0.324990 0.942866 0.352554 O\n0.824990 0.557134 0.647446 O\n0.175010 0.057134 0.852554 O\n0.147446 0.675010 0.442866 O\n0.352554 0.324990 0.942866 O\n0.647446 0.824990 0.557134 O\n0.852554 0.175010 0.057134 O\n0.442866 0.147446 0.675010 O\n0.942866 0.352554 0.324990 O\n0.557134 0.647446 0.824990 O\n0.057134 0.852554 0.175010 O\n0.295969 0.704829 0.970717 O\n0.704031 0.204829 0.529283 O\n0.204031 0.295171 0.470717 O\n0.795969 0.795171 0.029283 O\n0.970717 0.295969 0.704829 O\n0.529283 0.704031 0.204829 O\n0.470717 0.204031 0.295171 O\n0.029283 0.795969 0.795171 O\n0.704829 0.970717 0.295969 O\n0.204829 0.529283 0.704031 O\n0.295171 0.470717 0.204031 O\n0.795171 0.029283 0.795969 O\n0.704031 0.295171 0.029283 O\n0.295969 0.795171 0.470717 O\n0.795969 0.704829 0.529283 O\n0.204031 0.204829 0.970717 O\n0.029283 0.704031 0.295171 O\n0.470717 0.295969 0.795171 O\n0.529283 0.795969 0.704829 O\n0.970717 0.204031 0.204829 O\n0.295171 0.029283 0.704031 O\n0.795171 0.470717 0.295969 O\n0.704829 0.529283 0.795969 O\n0.204829 0.970717 0.204031 O\n0.234276 0.802726 0.115304 O\n0.765724 0.302726 0.384696 O\n0.265724 0.197274 0.615304 O\n0.734276 0.697274 0.884696 O\n0.115304 0.234276 0.802726 O\n0.384696 0.765724 0.302726 O\n0.615304 0.265724 0.197274 O\n0.884696 0.734276 0.697274 O\n0.802726 0.115304 0.234276 O\n0.302726 0.384696 0.765724 O\n0.197274 0.615304 0.265724 O\n0.697274 0.884696 0.734276 O\n0.765724 0.197274 0.884696 O\n0.234276 0.697274 0.615304 O\n0.734276 0.802726 0.384696 O\n0.265724 0.302726 0.115304 O\n0.884696 0.765724 0.197274 O\n0.615304 0.234276 0.697274 O\n0.384696 0.734276 0.802726 O\n0.115304 0.265724 0.302726 O\n0.197274 0.884696 0.765724 O\n0.697274 0.615304 0.234276 O\n0.802726 0.384696 0.734276 O\n0.302726 0.115304 0.265724 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Na",
"B",
"N",
"O"
],
"chemical_system": "B-N-Na-O",
"density": 1.7952471557654608,
"density_atomic": 0.07431634585179223,
"volume": 1937.6625471760499,
"volume_molar": 8.103386530884938,
"formula_full": "Na8 B48 N8 O80",
"formula_reduced": "NaB6NO10",
"formula_anonymous": "ABC6D10",
"energy": -1103.59799367,
"energy_per_atom": -7.663874956041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.63799367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2769164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.026000Z",
"spacegroup": 205
},
{
"id": "mp-1076680",
"created_at": "2022-09-04T14:39:14.434742Z",
"structure_string": "Sr16 Ca16 Ti8 Mn24 O80\n1.0\n-0.004546 -0.011969 11.082246\n11.283434 0.002135 -0.004575\n-5.636247 15.608809 -5.555274\nSr Ca Ti Mn O\n16 16 8 24 80\ndirect\n0.309344 0.560740 0.610247 Sr\n0.807639 0.060284 0.608166 Sr\n0.809997 0.560045 0.609948 Sr\n0.196670 0.437056 0.388448 Sr\n0.192400 0.437383 0.889068 Sr\n0.697551 0.438950 0.387567 Sr\n0.699264 0.935817 0.386524 Sr\n0.695443 0.936205 0.888325 Sr\n0.060292 0.298799 0.609919 Sr\n0.060183 0.798951 0.609190 Sr\n0.558334 0.300248 0.609963 Sr\n0.559976 0.797094 0.610002 Sr\n0.446611 0.201159 0.386998 Sr\n0.440930 0.198891 0.886013 Sr\n0.947474 0.199418 0.388416 Sr\n0.948752 0.204883 0.889911 Sr\n0.300417 0.070893 0.109566 Ca\n0.305104 0.061294 0.605328 Ca\n0.304422 0.563467 0.112861 Ca\n0.803624 0.067376 0.108463 Ca\n0.802677 0.568619 0.114403 Ca\n0.194556 0.933310 0.391086 Ca\n0.196754 0.936645 0.892606 Ca\n0.698784 0.438372 0.894498 Ca\n0.055594 0.288191 0.109142 Ca\n0.051642 0.800369 0.112674 Ca\n0.548000 0.291058 0.108960 Ca\n0.554247 0.794311 0.109766 Ca\n0.447981 0.704269 0.391187 Ca\n0.443039 0.705542 0.891254 Ca\n0.947030 0.706933 0.392185 Ca\n0.943604 0.701900 0.893152 Ca\n0.003537 0.997866 0.998527 Ti\n0.006187 0.504834 0.009051 Ti\n0.501354 0.996586 0.000989 Ti\n0.503081 0.997610 0.497994 Ti\n0.503312 0.503051 0.001595 Ti\n0.253356 0.751854 0.004506 Ti\n0.751077 0.254132 0.002221 Ti\n0.755082 0.749358 0.001914 Ti\n0.006620 0.996803 0.498019 Mn\n0.004310 0.500765 0.498263 Mn\n0.503883 0.500841 0.498570 Mn\n0.255534 0.252139 0.001964 Mn\n0.254529 0.245951 0.499135 Mn\n0.255575 0.750165 0.498262 Mn\n0.753348 0.249235 0.497970 Mn\n0.755196 0.748028 0.497241 Mn\n0.105268 0.090968 0.246629 Mn\n0.113482 0.092282 0.750089 Mn\n0.109100 0.595981 0.249989 Mn\n0.115631 0.603281 0.754234 Mn\n0.604229 0.090851 0.242907 Mn\n0.607529 0.100748 0.749062 Mn\n0.609163 0.591923 0.246361 Mn\n0.612917 0.595721 0.754583 Mn\n0.355559 0.406845 0.248510 Mn\n0.366738 0.407054 0.752563 Mn\n0.356966 0.902081 0.247738 Mn\n0.360878 0.903668 0.749765 Mn\n0.856245 0.404814 0.246033 Mn\n0.858915 0.411169 0.756732 Mn\n0.862381 0.903296 0.245843 Mn\n0.865628 0.903594 0.750371 Mn\n0.127927 0.115790 0.490635 O\n0.123582 0.112577 0.993470 O\n0.121874 0.625428 0.485394 O\n0.124412 0.625957 0.988575 O\n0.622557 0.119835 0.490425 O\n0.628363 0.125438 0.993560 O\n0.621258 0.622676 0.487723 O\n0.629040 0.621346 0.987631 O\n0.131329 0.390532 0.015947 O\n0.134251 0.371733 0.504897 O\n0.142524 0.880616 0.018509 O\n0.137240 0.880200 0.506402 O\n0.642816 0.383368 0.019334 O\n0.630356 0.375498 0.502675 O\n0.641511 0.877964 0.016734 O\n0.630702 0.875770 0.504872 O\n0.370311 0.111824 0.486248 O\n0.378088 0.109297 0.990960 O\n0.375520 0.621324 0.488397 O\n0.379999 0.621030 0.987662 O\n0.876278 0.120739 0.494249 O\n0.877735 0.118194 0.993086 O\n0.873264 0.623703 0.488679 O\n0.876271 0.617633 0.987868 O\n0.394102 0.394037 0.017686 O\n0.380024 0.375360 0.503489 O\n0.392586 0.884362 0.018329 O\n0.383508 0.882694 0.509844 O\n0.887539 0.389444 0.017403 O\n0.879129 0.376195 0.503623 O\n0.891841 0.883675 0.017253 O\n0.884029 0.876879 0.504727 O\n0.082731 0.089642 0.132907 O\n0.080500 0.077818 0.632822 O\n0.080089 0.603235 0.128845 O\n0.072807 0.583012 0.632238 O\n0.584706 0.093199 0.128706 O\n0.574057 0.083656 0.625077 O\n0.586745 0.600251 0.127404 O\n0.572895 0.578530 0.630826 O\n0.434880 0.417684 0.364095 O\n0.461020 0.412461 0.877520 O\n0.445070 0.907047 0.369551 O\n0.454895 0.908287 0.876952 O\n0.934707 0.414790 0.361509 O\n0.944438 0.416287 0.872516 O\n0.948377 0.909397 0.367565 O\n0.954003 0.904009 0.876432 O\n0.335954 0.292464 0.137936 O\n0.326631 0.287814 0.630463 O\n0.332411 0.776056 0.126575 O\n0.320245 0.790801 0.627039 O\n0.836367 0.288641 0.130370 O\n0.825011 0.309433 0.641501 O\n0.836604 0.777737 0.126566 O\n0.823165 0.793939 0.627534 O\n0.184682 0.195614 0.361738 O\n0.190795 0.204808 0.864669 O\n0.203668 0.713773 0.369520 O\n0.207519 0.721206 0.877112 O\n0.682999 0.189185 0.358506 O\n0.699199 0.219103 0.878436 O\n0.698317 0.702424 0.367607 O\n0.711803 0.713662 0.876329 O\n0.422304 0.069299 0.238715 O\n0.420008 0.072049 0.744032 O\n0.422116 0.569177 0.247436 O\n0.432578 0.583034 0.759975 O\n0.923560 0.073192 0.239607 O\n0.938051 0.072436 0.751433 O\n0.922101 0.571336 0.249041 O\n0.934362 0.574029 0.761204 O\n0.171824 0.419056 0.239635 O\n0.185314 0.437647 0.752891 O\n0.170278 0.927966 0.247885 O\n0.181947 0.932568 0.760935 O\n0.672017 0.416554 0.238103 O\n0.682895 0.425924 0.760403 O\n0.674438 0.929041 0.239172 O\n0.686002 0.937646 0.752919 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.276086551791369,
"density_atomic": 0.07380079841802233,
"volume": 1951.1984028188353,
"volume_molar": 8.159994050320977,
"formula_full": "Sr16 Ca16 Ti8 Mn24 O80",
"formula_reduced": "Sr2Ca2TiMn3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1143.61706866,
"energy_per_atom": -7.941785199027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.62506866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.6583931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
},
{
"id": "mp-1229261",
"created_at": "2022-09-04T14:46:10.679415Z",
"structure_string": "Ca17 Ni19 P24 O96\n1.0\n0.037725 -10.089050 -0.005864\n-11.308641 -5.000737 1.991126\n-0.001200 -0.009851 -17.150282\nCa Ni P O\n17 19 24 96\ndirect\n0.112047 0.679425 0.068576 Ca\n0.791658 0.318590 0.432980 Ca\n0.887954 0.321480 0.931875 Ca\n0.206366 0.679603 0.564077 Ca\n0.510060 0.823024 0.891758 Ca\n0.333328 0.174811 0.607669 Ca\n0.489562 0.176524 0.108157 Ca\n0.665082 0.824013 0.391927 Ca\n0.103718 0.999013 0.252638 Ca\n0.896287 0.999197 0.748941 Ca\n0.536664 0.624523 0.066994 Ca\n0.162009 0.379581 0.434241 Ca\n0.461417 0.376604 0.933925 Ca\n0.838573 0.624492 0.565071 Ca\n0.039950 0.128836 0.088836 Ca\n0.829603 0.130678 0.589485 Ca\n0.960487 0.870656 0.911273 Ca\n0.145308 0.473256 0.226303 Ni\n0.617593 0.526787 0.275085 Ni\n0.854489 0.528612 0.774756 Ni\n0.383483 0.473060 0.725179 Ni\n0.674036 0.835047 0.048819 Ni\n0.508545 0.162973 0.450649 Ni\n0.325879 0.164957 0.951183 Ni\n0.490422 0.833432 0.548562 Ni\n0.577019 0.000259 0.251655 Ni\n0.420081 0.000271 0.750477 Ni\n0.733896 0.216040 0.236985 Ni\n0.949823 0.784605 0.264835 Ni\n0.266054 0.783388 0.759869 Ni\n0.049530 0.215776 0.735353 Ni\n0.894199 0.472443 0.131564 Ni\n0.366801 0.529787 0.369053 Ni\n0.106234 0.527716 0.868611 Ni\n0.634521 0.471893 0.631111 Ni\n0.173345 0.865822 0.405933 Ni\n0.696799 0.366272 0.100086 P\n0.063832 0.640697 0.400051 P\n0.302808 0.634339 0.900010 P\n0.936683 0.367559 0.600074 P\n0.349864 0.994421 0.404594 P\n0.353795 0.997837 0.097945 P\n0.646401 0.998411 0.597348 P\n0.646149 0.001898 0.902509 P\n0.818530 0.611520 0.976028 P\n0.429417 0.388588 0.523612 P\n0.181401 0.388625 0.024398 P\n0.571738 0.610138 0.476175 P\n0.280333 0.679545 0.228680 P\n0.958641 0.322714 0.275336 P\n0.719405 0.322892 0.775078 P\n0.042317 0.677012 0.724874 P\n0.716525 0.720847 0.213508 P\n0.436577 0.279836 0.286926 P\n0.283375 0.279265 0.786391 P\n0.563322 0.720510 0.713374 P\n0.833174 0.052267 0.379464 P\n0.884015 0.947020 0.123111 P\n0.169824 0.945536 0.614461 P\n0.116336 0.052717 0.876508 P\n0.874491 0.635054 0.187439 O\n0.508046 0.366986 0.313028 O\n0.125806 0.365577 0.812700 O\n0.491806 0.633136 0.687668 O\n0.824116 0.512435 0.021927 O\n0.335875 0.488063 0.478070 O\n0.176041 0.487617 0.978465 O\n0.665818 0.511037 0.521462 O\n0.625836 0.750947 0.141712 O\n0.375847 0.248712 0.358541 O\n0.374290 0.248726 0.858126 O\n0.624577 0.750685 0.641720 O\n0.655093 0.686846 0.969279 O\n0.341437 0.311920 0.529845 O\n0.344784 0.313068 0.031087 O\n0.659900 0.686256 0.469111 O\n0.960324 0.932103 0.342381 O\n0.888364 0.065326 0.165953 O\n0.046784 0.062304 0.659142 O\n0.112229 0.934714 0.832342 O\n0.863563 0.311666 0.077381 O\n0.172674 0.701409 0.420438 O\n0.136106 0.688329 0.922845 O\n0.823772 0.312854 0.577717 O\n0.649755 0.282583 0.138076 O\n0.930283 0.717071 0.361641 O\n0.349151 0.717922 0.861475 O\n0.066463 0.283862 0.637711 O\n0.895840 0.550973 0.892948 O\n0.447112 0.448506 0.606796 O\n0.104480 0.449403 0.107570 O\n0.554054 0.550382 0.392926 O\n0.728301 0.837645 0.258445 O\n0.564828 0.163810 0.242369 O\n0.270005 0.163045 0.741530 O\n0.433863 0.836533 0.757300 O\n0.672063 0.486420 0.156830 O\n0.160743 0.519391 0.344789 O\n0.328194 0.513791 0.843530 O\n0.841969 0.487501 0.656660 O\n0.401699 0.878631 0.441244 O\n0.285628 0.112127 0.059094 O\n0.600448 0.112894 0.558632 O\n0.714308 0.887597 0.941236 O\n0.827086 0.148505 0.329874 O\n0.975723 0.847213 0.169475 O\n0.177811 0.844880 0.660843 O\n0.024869 0.153793 0.831290 O\n0.461015 0.969377 0.334773 O\n0.440917 0.029069 0.164933 O\n0.529583 0.029079 0.664859 O\n0.559402 0.970634 0.835365 O\n0.869262 0.098527 0.460579 O\n0.966995 0.911765 0.041988 O\n0.128261 0.910637 0.530736 O\n0.034201 0.086233 0.957786 O\n0.325897 0.680307 0.143138 O\n0.000466 0.328865 0.361781 O\n0.671603 0.328735 0.861546 O\n0.000520 0.670710 0.638595 O\n0.614357 0.401274 0.026835 O\n0.021526 0.606021 0.475222 O\n0.384019 0.600200 0.973917 O\n0.984506 0.402453 0.526630 O\n0.883365 0.694786 0.020501 O\n0.575759 0.306187 0.478627 O\n0.116656 0.305318 0.979900 O\n0.425504 0.690840 0.521666 O\n0.230938 0.802170 0.281709 O\n0.033233 0.198341 0.226787 O\n0.770067 0.198294 0.726608 O\n0.967958 0.801305 0.773515 O\n0.648679 0.678615 0.277028 O\n0.326622 0.321627 0.223566 O\n0.351884 0.321034 0.722847 O\n0.672054 0.679912 0.777457 O\n0.195737 0.014470 0.378137 O\n0.229026 0.971276 0.129350 O\n0.797621 0.971671 0.628094 O\n0.770990 0.028670 0.871507 O\n0.687794 0.035096 0.379357 O\n0.724171 0.960874 0.120410 O\n0.314805 0.962204 0.616763 O\n0.276461 0.038666 0.879383 O\n0.399998 0.585247 0.267127 O\n0.985922 0.414724 0.233699 O\n0.601128 0.413614 0.733123 O\n0.015251 0.585373 0.766909 O\n0.350581 0.099325 0.466429 O\n0.456502 0.895890 0.033853 O\n0.645234 0.896535 0.533123 O\n0.543157 0.103958 0.966447 O\n0.148168 0.641132 0.220577 O\n0.788656 0.360002 0.281032 O\n0.851828 0.361174 0.781065 O\n0.212177 0.639902 0.719109 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.4530951259283666,
"density_atomic": 0.07959206315975659,
"volume": 1959.9944241535488,
"volume_molar": 7.566257891710137,
"formula_full": "Ca17 Ni19 P24 O96",
"formula_reduced": "Ca17Ni19(PO4)24",
"formula_anonymous": "A17B19C24D96",
"energy": -1162.62048746,
"energy_per_atom": -7.452695432435898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.38948746,
"band_gap": 3.4379,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.854000Z",
"spacegroup": 1
},
{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 H\n0.234977 0.896456 0.212984 H\n0.828860 0.053218 0.836147 H\n0.171140 0.946782 0.163853 H\n0.437306 0.900344 0.898506 H\n0.562694 0.099656 0.101494 H\n0.584031 0.000818 0.946464 H\n0.415969 0.999182 0.053536 H\n0.520531 0.048354 0.896045 H\n0.479469 0.951646 0.103955 H\n0.695384 0.980194 0.990732 H\n0.304616 0.019806 0.009268 H\n0.728695 0.937091 0.057544 H\n0.271305 0.062909 0.942456 H\n0.811940 0.950809 0.991678 H\n0.188060 0.049191 0.008322 H\n0.399930 0.738435 0.955542 H\n0.600070 0.261565 0.044458 H\n0.370778 0.588774 0.940220 H\n0.629222 0.411226 0.059780 H\n0.442891 0.703027 0.023596 H\n0.557109 0.296973 0.976405 H\n0.602426 0.535154 0.942217 H\n0.397574 0.464846 0.057783 H\n0.750864 0.657336 0.960101 H\n0.249136 0.342664 0.039899 H\n0.668371 0.649219 0.026197 H\n0.331629 0.350781 0.973803 H\n0.774049 0.693885 0.663762 H\n0.225951 0.306115 0.336238 H\n0.854183 0.852814 0.713034 H\n0.145817 0.147186 0.286966 H\n0.923537 0.767142 0.706182 H\n0.076463 0.232858 0.293818 H\n0.754734 0.536786 0.837835 H\n0.245266 0.463214 0.162165 H\n0.716070 0.488564 0.746242 H\n0.283930 0.511436 0.253758 H\n0.866331 0.571486 0.788431 H\n0.133669 0.428514 0.211569 H\n0.910787 0.859540 0.935680 H\n0.089213 0.140460 0.064320 H\n0.010900 0.872995 0.879427 H\n0.989100 0.127005 0.120573 H\n0.941292 0.958819 0.888813 H\n0.058708 0.041181 0.111187 H\n0.360183 0.400658 0.846039 H\n0.639817 0.599342 0.153961 H\n0.332432 0.272008 0.774821 H\n0.667568 0.727992 0.225179 H\n0.476808 0.377025 0.825237 H\n0.523192 0.622975 0.174763 H\n0.519015 0.481067 0.614977 H\n0.480985 0.518933 0.385023 H\n0.588697 0.433709 0.662496 H\n0.411303 0.566291 0.337504 H\n0.444689 0.329182 0.612830 H\n0.555311 0.670818 0.387170 H\n0.104006 0.128466 0.701166 H\n0.895994 0.871534 0.298834 H\n0.955841 0.073700 0.711089 H\n0.044159 0.926300 0.288911 H\n0.996408 0.102579 0.634652 H\n0.003592 0.897421 0.365348 H\n0.884202 0.305842 0.667664 H\n0.115798 0.694158 0.332336 H\n0.846138 0.272930 0.743593 H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
"nsites": 216,
"nelements": 5,
"elements": [
"In",
"Sn",
"P",
"H",
"C"
],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
"volume_molar": 8.602266836642787,
"formula_full": "In6 Sn12 P6 H144 C48",
"formula_reduced": "InSn2P(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -1048.32177941,
"energy_per_atom": -4.853341571342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.32177941,
"band_gap": 3.1096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1112523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.053000Z",
"spacegroup": 2
},
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-1217808",
"created_at": "2022-09-04T14:40:57.090572Z",
"structure_string": "V30 Cu34 O95\n1.0\n-6.479402 11.222653 -0.000000\n-6.479402 -11.222653 0.000000\n0.000000 7.481769 12.104188\nV Cu O\n30 34 95\ndirect\n0.084043 0.799003 0.803451 V\n0.684014 0.198761 0.003246 V\n0.285469 0.597134 0.200983 V\n0.884175 0.998923 0.403344 V\n0.480867 0.404688 0.609324 V\n0.314498 0.519133 0.609324 V\n0.911508 0.915957 0.803451 V\n0.511501 0.315986 0.003246 V\n0.110682 0.714531 0.200983 V\n0.711405 0.115825 0.403344 V\n0.001077 0.288595 0.403344 V\n0.595312 0.685502 0.609324 V\n0.200997 0.088492 0.803451 V\n0.801239 0.488499 0.003246 V\n0.402866 0.889318 0.200983 V\n0.915825 0.201077 0.196656 V\n0.514531 0.602866 0.399017 V\n0.115986 0.001239 0.596754 V\n0.715957 0.400997 0.796549 V\n0.319133 0.795312 0.990676 V\n0.689318 0.485469 0.399017 V\n0.288499 0.884014 0.596754 V\n0.888492 0.284043 0.796549 V\n0.485502 0.680867 0.990676 V\n0.088595 0.084175 0.196656 V\n0.998761 0.711501 0.596754 V\n0.599003 0.111508 0.796549 V\n0.204688 0.514498 0.990676 V\n0.798923 0.911405 0.196656 V\n0.397134 0.310682 0.399017 V\n0.999878 0.000122 0.000367 Cu\n0.599501 0.400499 0.201497 Cu\n0.200499 0.799501 0.398503 Cu\n0.800122 0.199878 0.599633 Cu\n0.502583 0.179394 0.656872 Cu\n0.104160 0.579019 0.857011 Cu\n0.701401 0.977812 0.057254 Cu\n0.303435 0.379150 0.257753 Cu\n0.901894 0.778135 0.457297 Cu\n0.219157 0.298599 0.057254 Cu\n0.817962 0.696565 0.257753 Cu\n0.418944 0.098106 0.457297 Cu\n0.019939 0.497417 0.656872 Cu\n0.617848 0.895840 0.857011 Cu\n0.420981 0.382152 0.857011 Cu\n0.022188 0.780843 0.057254 Cu\n0.620850 0.182038 0.257753 Cu\n0.221865 0.581056 0.457297 Cu\n0.820606 0.980061 0.656872 Cu\n0.898106 0.421865 0.142703 Cu\n0.496565 0.820850 0.342247 Cu\n0.098599 0.222188 0.542746 Cu\n0.695840 0.620981 0.742989 Cu\n0.297417 0.020606 0.943128 Cu\n0.182152 0.304160 0.742989 Cu\n0.780061 0.702583 0.943128 Cu\n0.381056 0.101894 0.142703 Cu\n0.982038 0.503435 0.342247 Cu\n0.580843 0.901401 0.542746 Cu\n0.979394 0.219939 0.943128 Cu\n0.578135 0.618944 0.142703 Cu\n0.179150 0.017962 0.342247 Cu\n0.777812 0.419157 0.542746 Cu\n0.379019 0.817848 0.742989 Cu\n0.900000 0.100000 0.300000 O\n0.500281 0.499719 0.499157 O\n0.100023 0.899977 0.699932 O\n0.699977 0.300023 0.900068 O\n0.299719 0.700281 0.100843 O\n0.821229 0.269648 0.483148 O\n0.423238 0.670676 0.678079 O\n0.021364 0.069504 0.882893 O\n0.621110 0.469469 0.083755 O\n0.220394 0.868922 0.284937 O\n0.569359 0.576762 0.678079 O\n0.165247 0.978636 0.882893 O\n0.764605 0.378890 0.083755 O\n0.363591 0.779606 0.284937 O\n0.965270 0.178771 0.483148 O\n0.930496 0.834753 0.882893 O\n0.530531 0.235395 0.083755 O\n0.131078 0.636409 0.284937 O\n0.730352 0.034730 0.483148 O\n0.329324 0.430641 0.678079 O\n0.178890 0.730530 0.516245 O\n0.778636 0.130496 0.717107 O\n0.376762 0.529324 0.921921 O\n0.978771 0.930352 0.116852 O\n0.579606 0.331078 0.315063 O\n0.436409 0.420394 0.315063 O\n0.035395 0.821110 0.516245 O\n0.634753 0.221364 0.717107 O\n0.230641 0.623238 0.921921 O\n0.834730 0.021229 0.116852 O\n0.069648 0.165270 0.116852 O\n0.668922 0.563591 0.315063 O\n0.269469 0.964605 0.516245 O\n0.869504 0.365247 0.717107 O\n0.470676 0.769359 0.921921 O\n0.987528 0.338921 0.303346 O\n0.589096 0.737969 0.501677 O\n0.187503 0.138914 0.703268 O\n0.787473 0.538805 0.903426 O\n0.385512 0.937454 0.103952 O\n0.647196 0.410904 0.501677 O\n0.248143 0.812497 0.703268 O\n0.847906 0.212527 0.903426 O\n0.447990 0.614488 0.103952 O\n0.048047 0.012472 0.303346 O\n0.861086 0.751857 0.703268 O\n0.461195 0.152094 0.903426 O\n0.062546 0.552010 0.103952 O\n0.661079 0.951953 0.303346 O\n0.262031 0.352804 0.501677 O\n0.012527 0.661195 0.696574 O\n0.612497 0.061086 0.896732 O\n0.210904 0.462031 0.098323 O\n0.812472 0.861079 0.296654 O\n0.414488 0.262546 0.496048 O\n0.352010 0.585512 0.496048 O\n0.952094 0.987473 0.696574 O\n0.551857 0.387503 0.896732 O\n0.152804 0.789096 0.098323 O\n0.751953 0.187528 0.296654 O\n0.138921 0.248047 0.296654 O\n0.737454 0.647990 0.496048 O\n0.338805 0.047906 0.696574 O\n0.938914 0.448143 0.896732 O\n0.537969 0.847196 0.098323 O\n0.271020 0.530738 0.289763 O\n0.871127 0.931362 0.490117 O\n0.470518 0.331897 0.690751 O\n0.070600 0.730990 0.890034 O\n0.671157 0.130923 0.089670 O\n0.170629 0.529482 0.690751 O\n0.770356 0.929400 0.890034 O\n0.370097 0.328843 0.089670 O\n0.969955 0.728980 0.289763 O\n0.570118 0.128873 0.490117 O\n0.068638 0.429882 0.490117 O\n0.668103 0.829371 0.690751 O\n0.269010 0.229644 0.890034 O\n0.869077 0.629903 0.089670 O\n0.469262 0.030045 0.289763 O\n0.729400 0.469010 0.709966 O\n0.329482 0.868103 0.909249 O\n0.928873 0.268638 0.109883 O\n0.528980 0.669262 0.310237 O\n0.128843 0.069077 0.510330 O\n0.830045 0.471020 0.310237 O\n0.429903 0.871157 0.510330 O\n0.029644 0.270600 0.709966 O\n0.629371 0.670518 0.909249 O\n0.229882 0.071127 0.109883 O\n0.930923 0.570097 0.510330 O\n0.530990 0.970356 0.709966 O\n0.131897 0.370629 0.909249 O\n0.731362 0.770118 0.109883 O\n0.330738 0.169955 0.310237 O\n",
"nsites": 159,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.913451358607312,
"density_atomic": 0.09032355193256164,
"volume": 1760.3382129913837,
"volume_molar": 6.667298430088663,
"formula_full": "V30 Cu34 O95",
"formula_reduced": "V30Cu34O95",
"formula_anonymous": "A30B34C95",
"energy": -1163.9301325400002,
"energy_per_atom": -7.3203152989937115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.66513254,
"band_gap": 0.0376000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.998805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 148
}
]
}