HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=67",
"results": [
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-667324",
"created_at": "2022-09-04T14:42:58.241512Z",
"structure_string": "In64 Cl96\n1.0\n12.773422 0.000000 0.000000\n0.000000 14.743359 0.000000\n0.000000 0.000000 25.438141\nIn Cl\n64 96\ndirect\n0.257164 0.079503 0.336254 In\n0.410778 0.368984 0.750000 In\n0.581214 0.641524 0.661349 In\n0.078315 0.378973 0.054422 In\n0.918786 0.141524 0.338651 In\n0.589222 0.631016 0.250000 In\n0.078315 0.378973 0.445578 In\n0.579748 0.172871 0.845143 In\n0.257164 0.079503 0.163746 In\n0.414644 0.364966 0.529621 In\n0.268079 0.107478 0.841114 In\n0.231921 0.607478 0.341114 In\n0.252898 0.112358 0.494932 In\n0.918786 0.141524 0.161349 In\n0.768079 0.392522 0.658886 In\n0.077304 0.371925 0.250000 In\n0.742836 0.920497 0.663746 In\n0.079748 0.327129 0.845143 In\n0.421685 0.878973 0.554422 In\n0.421685 0.878973 0.945578 In\n0.079748 0.327129 0.654857 In\n0.420252 0.827129 0.345143 In\n0.420252 0.827129 0.154857 In\n0.742836 0.920497 0.836254 In\n0.578315 0.121027 0.054422 In\n0.757164 0.420497 0.336254 In\n0.578315 0.121027 0.445578 In\n0.268079 0.107478 0.658886 In\n0.414644 0.364966 0.970379 In\n0.752898 0.387642 0.005068 In\n0.752898 0.387642 0.494932 In\n0.579748 0.172871 0.654857 In\n0.757164 0.420497 0.163746 In\n0.581214 0.641524 0.838651 In\n0.247102 0.612358 0.994932 In\n0.231921 0.607478 0.158886 In\n0.585356 0.635034 0.029621 In\n0.585356 0.635034 0.470379 In\n0.081214 0.858476 0.661349 In\n0.418786 0.358476 0.338651 In\n0.921685 0.621027 0.554422 In\n0.914644 0.135034 0.970379 In\n0.242836 0.579503 0.836254 In\n0.731921 0.892522 0.341114 In\n0.418786 0.358476 0.161349 In\n0.920252 0.672871 0.154857 In\n0.747102 0.887642 0.505068 In\n0.422696 0.871925 0.750000 In\n0.768079 0.392522 0.841114 In\n0.910778 0.131016 0.750000 In\n0.252898 0.112358 0.005068 In\n0.577304 0.128075 0.250000 In\n0.731921 0.892522 0.158886 In\n0.747102 0.887642 0.994932 In\n0.242836 0.579503 0.663746 In\n0.914644 0.135034 0.529621 In\n0.921685 0.621027 0.945578 In\n0.085356 0.864966 0.470379 In\n0.089222 0.868984 0.250000 In\n0.920252 0.672871 0.345143 In\n0.081214 0.858476 0.838651 In\n0.922696 0.628075 0.750000 In\n0.085356 0.864966 0.029621 In\n0.247102 0.612358 0.505068 In\n0.396681 0.359739 0.651843 Cl\n0.393470 0.664898 0.250000 Cl\n0.365687 0.765740 0.823073 Cl\n0.787977 0.599505 0.250000 Cl\n0.915859 0.374310 0.553040 Cl\n0.839297 0.274608 0.430636 Cl\n0.590675 0.400618 0.063752 Cl\n0.896681 0.140261 0.651843 Cl\n0.832587 0.758756 0.455862 Cl\n0.167413 0.241244 0.544138 Cl\n0.339297 0.225392 0.069364 Cl\n0.678242 0.505770 0.940209 Cl\n0.134313 0.265740 0.176927 Cl\n0.178242 0.994230 0.559791 Cl\n0.415859 0.125690 0.946960 Cl\n0.662572 0.016537 0.555550 Cl\n0.106530 0.164898 0.750000 Cl\n0.162572 0.483463 0.555550 Cl\n0.337428 0.983463 0.444450 Cl\n0.160703 0.725392 0.569364 Cl\n0.287977 0.900495 0.250000 Cl\n0.634313 0.234260 0.176927 Cl\n0.660703 0.774608 0.930636 Cl\n0.105027 0.705329 0.750000 Cl\n0.558180 0.457938 0.250000 Cl\n0.660703 0.774608 0.569364 Cl\n0.756166 0.047824 0.250000 Cl\n0.441820 0.542062 0.750000 Cl\n0.821758 0.005770 0.440209 Cl\n0.160703 0.725392 0.930636 Cl\n0.090675 0.099382 0.436248 Cl\n0.584141 0.874310 0.446960 Cl\n0.162572 0.483463 0.944450 Cl\n0.134313 0.265740 0.323073 Cl\n0.256166 0.452176 0.250000 Cl\n0.104006 0.691390 0.250000 Cl\n0.837428 0.516537 0.055550 Cl\n0.662572 0.016537 0.944450 Cl\n0.415859 0.125690 0.553040 Cl\n0.605028 0.794671 0.750000 Cl\n0.584141 0.874310 0.053040 Cl\n0.678242 0.505770 0.559791 Cl\n0.321758 0.494230 0.059791 Cl\n0.337428 0.983463 0.055550 Cl\n0.016336 0.480615 0.323370 Cl\n0.896681 0.140261 0.848157 Cl\n0.167413 0.241244 0.955862 Cl\n0.893470 0.835102 0.250000 Cl\n0.395994 0.191390 0.750000 Cl\n0.915859 0.374310 0.946960 Cl\n0.243834 0.952176 0.750000 Cl\n0.365687 0.765740 0.676927 Cl\n0.743834 0.547824 0.750000 Cl\n0.634313 0.234260 0.323073 Cl\n0.394973 0.205329 0.250000 Cl\n0.058180 0.042062 0.250000 Cl\n0.604006 0.808610 0.250000 Cl\n0.909325 0.900618 0.936248 Cl\n0.941820 0.957938 0.750000 Cl\n0.667413 0.258756 0.544138 Cl\n0.839297 0.274608 0.069364 Cl\n0.894972 0.294671 0.250000 Cl\n0.084141 0.625690 0.446960 Cl\n0.339297 0.225392 0.430636 Cl\n0.821758 0.005770 0.059791 Cl\n0.103319 0.859739 0.348157 Cl\n0.606530 0.335102 0.750000 Cl\n0.103319 0.859739 0.151843 Cl\n0.332587 0.741244 0.455862 Cl\n0.516336 0.019385 0.176630 Cl\n0.590675 0.400618 0.436248 Cl\n0.712023 0.099505 0.750000 Cl\n0.865687 0.734260 0.823073 Cl\n0.483664 0.980615 0.823370 Cl\n0.409325 0.599382 0.563752 Cl\n0.409325 0.599382 0.936248 Cl\n0.483664 0.980615 0.676630 Cl\n0.832587 0.758756 0.044138 Cl\n0.865687 0.734260 0.676927 Cl\n0.603319 0.640261 0.348157 Cl\n0.516336 0.019385 0.323370 Cl\n0.178242 0.994230 0.940209 Cl\n0.016336 0.480615 0.176630 Cl\n0.837428 0.516537 0.444450 Cl\n0.983664 0.519385 0.676630 Cl\n0.983664 0.519385 0.823370 Cl\n0.084141 0.625690 0.053040 Cl\n0.321758 0.494230 0.440209 Cl\n0.603319 0.640261 0.151843 Cl\n0.332587 0.741244 0.044138 Cl\n0.667413 0.258756 0.955862 Cl\n0.909325 0.900618 0.563752 Cl\n0.396681 0.359739 0.848157 Cl\n0.212023 0.400495 0.750000 Cl\n0.090675 0.099382 0.063752 Cl\n0.895994 0.308610 0.750000 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"In",
"Cl"
],
"chemical_system": "Cl-In",
"density": 3.726857772202804,
"density_atomic": 0.03339880370907506,
"volume": 4790.590746713635,
"volume_molar": 18.031007375164386,
"formula_full": "In64 Cl96",
"formula_reduced": "In2Cl3",
"formula_anonymous": "A2B3",
"energy": -561.88767533,
"energy_per_atom": -3.5117979708125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.94367533,
"band_gap": 2.295,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.483000Z",
"spacegroup": 62
},
{
"id": "mp-600190",
"created_at": "2022-09-04T14:42:38.531073Z",
"structure_string": "La4 H96 C12 N12 Cl24 O12\n1.0\n8.721384 0.000000 0.000000\n0.000000 11.733127 0.000000\n0.000000 0.000000 17.868373\nLa H C N Cl O\n4 96 12 12 24 12\ndirect\n0.250000 0.905263 0.982340 La\n0.250000 0.594737 0.482340 La\n0.750000 0.405263 0.517660 La\n0.750000 0.094737 0.017660 La\n0.840571 0.132734 0.194247 H\n0.352782 0.457392 0.173635 H\n0.846330 0.792947 0.533585 H\n0.852778 0.996512 0.557768 H\n0.352778 0.003488 0.442232 H\n0.250000 0.325495 0.887392 H\n0.154964 0.034175 0.222925 H\n0.250000 0.435746 0.300539 H\n0.845036 0.965825 0.777075 H\n0.346330 0.207053 0.466415 H\n0.158367 0.133075 0.068416 H\n0.841633 0.866925 0.931584 H\n0.155262 0.316087 0.274098 H\n0.352396 0.657439 0.775778 H\n0.750000 0.964963 0.473372 H\n0.250000 0.555569 0.665866 H\n0.647222 0.503488 0.057768 H\n0.655262 0.816087 0.225902 H\n0.658367 0.633075 0.431584 H\n0.345036 0.465825 0.722925 H\n0.344738 0.316087 0.274098 H\n0.655262 0.683913 0.725902 H\n0.155262 0.183913 0.774098 H\n0.647222 0.996512 0.557768 H\n0.852396 0.157439 0.724222 H\n0.654964 0.534175 0.277075 H\n0.158367 0.366925 0.568416 H\n0.659429 0.367266 0.694247 H\n0.647604 0.342561 0.224222 H\n0.750000 0.055569 0.834134 H\n0.345036 0.034175 0.222925 H\n0.344738 0.183913 0.774098 H\n0.852782 0.957392 0.326365 H\n0.844738 0.683913 0.725902 H\n0.654964 0.965825 0.777075 H\n0.659429 0.132734 0.194247 H\n0.844738 0.816087 0.225902 H\n0.341633 0.366925 0.568416 H\n0.647218 0.542608 0.826365 H\n0.750000 0.440995 0.167000 H\n0.840698 0.264321 0.878996 H\n0.750000 0.674505 0.112608 H\n0.750000 0.669426 0.851925 H\n0.352782 0.042608 0.673635 H\n0.147218 0.457392 0.173635 H\n0.659302 0.235679 0.378996 H\n0.159302 0.764321 0.621004 H\n0.845036 0.534175 0.277075 H\n0.852396 0.342561 0.224222 H\n0.341633 0.133075 0.068416 H\n0.841633 0.633075 0.431584 H\n0.852778 0.503488 0.057768 H\n0.659302 0.264321 0.878996 H\n0.340698 0.764321 0.621004 H\n0.750000 0.825495 0.612608 H\n0.250000 0.464963 0.026628 H\n0.750000 0.535037 0.973372 H\n0.352396 0.842561 0.275778 H\n0.647218 0.957392 0.326365 H\n0.250000 0.559005 0.833000 H\n0.750000 0.059005 0.667000 H\n0.250000 0.174505 0.387392 H\n0.750000 0.935746 0.199461 H\n0.846330 0.707053 0.033585 H\n0.153670 0.292947 0.966415 H\n0.147218 0.042608 0.673635 H\n0.250000 0.944431 0.165866 H\n0.352778 0.496512 0.942232 H\n0.750000 0.830574 0.351925 H\n0.750000 0.444431 0.334134 H\n0.852782 0.542608 0.826365 H\n0.340571 0.632734 0.305753 H\n0.840571 0.367266 0.694247 H\n0.250000 0.330574 0.148075 H\n0.153670 0.207053 0.466415 H\n0.750000 0.564254 0.699461 H\n0.250000 0.169426 0.648075 H\n0.147222 0.003488 0.442232 H\n0.346330 0.292947 0.966415 H\n0.340571 0.867266 0.805753 H\n0.250000 0.940995 0.333000 H\n0.147604 0.657439 0.775778 H\n0.250000 0.064254 0.800539 H\n0.840698 0.235679 0.378996 H\n0.658367 0.866925 0.931584 H\n0.340698 0.735679 0.121004 H\n0.653670 0.792947 0.533585 H\n0.647604 0.157439 0.724222 H\n0.653670 0.707053 0.033585 H\n0.154964 0.465825 0.722925 H\n0.159302 0.735679 0.121004 H\n0.250000 0.035037 0.526628 H\n0.147222 0.496512 0.942232 H\n0.159429 0.867266 0.805753 H\n0.147604 0.842561 0.275778 H\n0.159429 0.632734 0.305753 H\n0.750000 0.543430 0.034276 C\n0.250000 0.456570 0.965724 C\n0.250000 0.406034 0.183888 C\n0.750000 0.593966 0.816112 C\n0.250000 0.043430 0.465724 C\n0.250000 0.603916 0.779685 C\n0.750000 0.956570 0.534276 C\n0.250000 0.896084 0.279685 C\n0.750000 0.396084 0.220315 C\n0.250000 0.093966 0.683888 C\n0.750000 0.906034 0.316112 C\n0.750000 0.103916 0.720315 C\n0.750000 0.481101 0.281625 N\n0.250000 0.981101 0.218375 N\n0.750000 0.867838 0.236977 N\n0.250000 0.333998 0.944924 N\n0.750000 0.018899 0.781625 N\n0.250000 0.367838 0.263023 N\n0.750000 0.632162 0.736977 N\n0.750000 0.666002 0.055076 N\n0.750000 0.833998 0.555076 N\n0.250000 0.166002 0.444924 N\n0.250000 0.518899 0.718375 N\n0.250000 0.132162 0.763023 N\n0.966363 0.567536 0.584959 Cl\n0.466363 0.432464 0.415041 Cl\n0.525754 0.264644 0.061568 Cl\n0.011790 0.339718 0.793045 Cl\n0.474246 0.764644 0.438432 Cl\n0.025754 0.764644 0.438432 Cl\n0.033637 0.067536 0.915041 Cl\n0.533637 0.932464 0.084959 Cl\n0.966363 0.932464 0.084959 Cl\n0.011790 0.160282 0.293045 Cl\n0.488210 0.160282 0.293045 Cl\n0.974246 0.264644 0.061568 Cl\n0.511790 0.660282 0.206955 Cl\n0.466363 0.067536 0.915041 Cl\n0.511790 0.839718 0.706955 Cl\n0.988210 0.660282 0.206955 Cl\n0.488210 0.339718 0.793045 Cl\n0.033637 0.432464 0.415041 Cl\n0.474246 0.735356 0.938432 Cl\n0.533637 0.567536 0.584959 Cl\n0.525754 0.235356 0.561568 Cl\n0.988210 0.839718 0.706955 Cl\n0.974246 0.235356 0.561568 Cl\n0.025754 0.735356 0.938432 Cl\n0.750000 0.396310 0.666904 O\n0.250000 0.728606 0.597751 O\n0.250000 0.083254 0.069393 O\n0.750000 0.916746 0.930607 O\n0.750000 0.103690 0.166904 O\n0.250000 0.896310 0.833096 O\n0.250000 0.416746 0.569393 O\n0.750000 0.271394 0.402249 O\n0.750000 0.228606 0.902249 O\n0.750000 0.583254 0.430607 O\n0.250000 0.603690 0.333096 O\n0.250000 0.771394 0.097751 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.82310345707752,
"density_atomic": 0.08750558904808255,
"volume": 1828.454636332809,
"volume_molar": 6.8820069957942405,
"formula_full": "La4 H96 C12 N12 Cl24 O12",
"formula_reduced": "LaH24C3N3(Cl2O)3",
"formula_anonymous": "AB3C3D3E6F24",
"energy": -807.9721606200001,
"energy_per_atom": -5.049826003875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -780.66016062,
"band_gap": 4.1091,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.539000Z",
"spacegroup": 62
},
{
"id": "mp-680413",
"created_at": "2022-09-04T14:42:29.453337Z",
"structure_string": "Rb48 As112\n1.0\n13.537755 0.000000 0.000000\n0.000000 16.284250 0.000000\n0.000000 0.000000 26.594336\nRb As\n48 112\ndirect\n0.872042 0.752857 0.082897 Rb\n0.623232 0.393971 0.629462 Rb\n0.770393 0.164292 0.718549 Rb\n0.383258 0.587457 0.575628 Rb\n0.623232 0.893971 0.870538 Rb\n0.123232 0.106029 0.629462 Rb\n0.876768 0.393971 0.129462 Rb\n0.627958 0.252857 0.917103 Rb\n0.049893 0.644699 0.441320 Rb\n0.372042 0.747143 0.082897 Rb\n0.950107 0.855301 0.941320 Rb\n0.123232 0.606029 0.870538 Rb\n0.616742 0.412543 0.424372 Rb\n0.965073 0.456642 0.324158 Rb\n0.229607 0.835708 0.281451 Rb\n0.965073 0.956642 0.175842 Rb\n0.229607 0.335708 0.218549 Rb\n0.376768 0.106029 0.129462 Rb\n0.376768 0.606029 0.370538 Rb\n0.383258 0.087457 0.924372 Rb\n0.372042 0.247143 0.417103 Rb\n0.549893 0.855301 0.441320 Rb\n0.883258 0.412543 0.924372 Rb\n0.770393 0.664292 0.781451 Rb\n0.883258 0.912543 0.575628 Rb\n0.616742 0.912543 0.075628 Rb\n0.270393 0.835708 0.781451 Rb\n0.450107 0.144699 0.558680 Rb\n0.034927 0.043358 0.824158 Rb\n0.627958 0.752857 0.582897 Rb\n0.872042 0.252857 0.417103 Rb\n0.729607 0.164292 0.218549 Rb\n0.534927 0.456642 0.824158 Rb\n0.534927 0.956642 0.675842 Rb\n0.270393 0.335708 0.718549 Rb\n0.127958 0.247143 0.917103 Rb\n0.950107 0.355301 0.558680 Rb\n0.034927 0.543358 0.675842 Rb\n0.450107 0.644699 0.941320 Rb\n0.127958 0.747143 0.582897 Rb\n0.465073 0.043358 0.324158 Rb\n0.049893 0.144699 0.058680 Rb\n0.876768 0.893971 0.370538 Rb\n0.549893 0.355301 0.058680 Rb\n0.116742 0.087457 0.424372 Rb\n0.729607 0.664292 0.281451 Rb\n0.116742 0.587457 0.075628 Rb\n0.465073 0.543358 0.175842 Rb\n0.785520 0.225358 0.042656 As\n0.050804 0.882588 0.700087 As\n0.127858 0.364400 0.044931 As\n0.282865 0.907501 0.406091 As\n0.627858 0.135600 0.044931 As\n0.872142 0.135600 0.544931 As\n0.630586 0.369739 0.185596 As\n0.782865 0.092499 0.093909 As\n0.214480 0.274642 0.542656 As\n0.704892 0.935011 0.240312 As\n0.363197 0.506409 0.042383 As\n0.217135 0.407501 0.593909 As\n0.865530 0.692141 0.534781 As\n0.137876 0.445386 0.970134 As\n0.228188 0.684351 0.186249 As\n0.295108 0.064989 0.759688 As\n0.934737 0.259628 0.812781 As\n0.999618 0.293600 0.724343 As\n0.565263 0.759628 0.187219 As\n0.816823 0.547252 0.541447 As\n0.728188 0.315649 0.313751 As\n0.634470 0.192141 0.465219 As\n0.499618 0.206400 0.724343 As\n0.130586 0.130261 0.185596 As\n0.449196 0.382588 0.299913 As\n0.714480 0.225358 0.542656 As\n0.183177 0.952748 0.041447 As\n0.204892 0.564989 0.240312 As\n0.999618 0.793600 0.775657 As\n0.795108 0.935011 0.740312 As\n0.127858 0.864400 0.455069 As\n0.782865 0.592499 0.406091 As\n0.714480 0.725358 0.957344 As\n0.636803 0.493591 0.957617 As\n0.949196 0.117412 0.299913 As\n0.863197 0.493591 0.457617 As\n0.499618 0.706400 0.775657 As\n0.934737 0.759628 0.687219 As\n0.434737 0.240372 0.812781 As\n0.869414 0.369739 0.685596 As\n0.271812 0.184351 0.813751 As\n0.862124 0.554614 0.029866 As\n0.065263 0.740372 0.187219 As\n0.000382 0.206400 0.224343 As\n0.863197 0.993591 0.042383 As\n0.683177 0.547252 0.041447 As\n0.500382 0.293600 0.224343 As\n0.217135 0.907501 0.906091 As\n0.228188 0.184351 0.313751 As\n0.785520 0.725358 0.457344 As\n0.565263 0.259628 0.312781 As\n0.634470 0.692141 0.034781 As\n0.369414 0.130261 0.685596 As\n0.057548 0.002451 0.298024 As\n0.363197 0.006409 0.457617 As\n0.050804 0.382588 0.799913 As\n0.683177 0.047252 0.458553 As\n0.057548 0.502451 0.201976 As\n0.771812 0.815649 0.686249 As\n0.442452 0.502451 0.701976 As\n0.183177 0.452748 0.458553 As\n0.214480 0.774642 0.957344 As\n0.372142 0.364400 0.544931 As\n0.000382 0.706400 0.275657 As\n0.362124 0.445386 0.470134 As\n0.550804 0.117412 0.799913 As\n0.717135 0.092499 0.593909 As\n0.271812 0.684351 0.686249 As\n0.637876 0.054614 0.970134 As\n0.630586 0.869739 0.314404 As\n0.942452 0.997549 0.701976 As\n0.285520 0.774642 0.457344 As\n0.365530 0.307859 0.965219 As\n0.136803 0.006409 0.957617 As\n0.065263 0.240372 0.312781 As\n0.365530 0.807859 0.534781 As\n0.295108 0.564989 0.740312 As\n0.704892 0.435011 0.259688 As\n0.862124 0.054614 0.470134 As\n0.204892 0.064989 0.259688 As\n0.134470 0.307859 0.465219 As\n0.637876 0.554614 0.529866 As\n0.136803 0.506409 0.542383 As\n0.500382 0.793600 0.275657 As\n0.557548 0.997549 0.201976 As\n0.865530 0.192141 0.965219 As\n0.869414 0.869739 0.814404 As\n0.717135 0.592499 0.906091 As\n0.442452 0.002451 0.798024 As\n0.636803 0.993591 0.542383 As\n0.949196 0.617412 0.200087 As\n0.627858 0.635600 0.455069 As\n0.550804 0.617412 0.700087 As\n0.771812 0.315649 0.813751 As\n0.316823 0.452748 0.958553 As\n0.137876 0.945386 0.529866 As\n0.449196 0.882588 0.200087 As\n0.795108 0.435011 0.759688 As\n0.942452 0.497549 0.798024 As\n0.134470 0.807859 0.034781 As\n0.130586 0.630261 0.314404 As\n0.316823 0.952748 0.541447 As\n0.372142 0.864400 0.955069 As\n0.728188 0.815649 0.186249 As\n0.434737 0.740372 0.687219 As\n0.282865 0.407501 0.093909 As\n0.816823 0.047252 0.958553 As\n0.557548 0.497549 0.298024 As\n0.872142 0.635600 0.955069 As\n0.362124 0.945386 0.029866 As\n0.285520 0.274642 0.042656 As\n0.369414 0.630261 0.814404 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.538634361845165,
"density_atomic": 0.027290809623928314,
"volume": 5862.779529256382,
"volume_molar": 22.066552231267796,
"formula_full": "Rb48 As112",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -627.19899205,
"energy_per_atom": -3.9199937003125003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.19899205,
"band_gap": 1.4234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.863000Z",
"spacegroup": 61
},
{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 O\n0.856704 0.935745 0.874703 O\n0.759581 0.600398 0.991757 O\n0.896532 0.311818 0.127461 O\n0.547918 0.507841 0.743402 O\n0.366817 0.184591 0.878364 O\n0.242341 0.973815 0.743887 O\n0.949063 0.364696 0.522842 O\n0.952969 0.001162 0.243754 O\n0.449602 0.880239 0.495907 O\n0.550398 0.119761 0.504093 O\n0.741802 0.812606 0.624585 O\n0.553022 0.261916 0.225561 O\n0.047031 0.998838 0.756246 O\n0.449113 0.239157 0.774242 O\n0.357401 0.818233 0.119800 O\n0.047918 0.492159 0.756598 O\n0.950785 0.863065 0.522789 O\n0.857401 0.181767 0.380200 O\n0.952082 0.507841 0.243402 O\n0.740419 0.600398 0.491757 O\n0.449063 0.635304 0.977158 O\n0.356704 0.064255 0.625297 O\n0.858517 0.443690 0.868213 O\n0.446978 0.738084 0.774439 O\n0.949602 0.119761 0.004093 O\n0.643296 0.935745 0.374703 O\n0.550887 0.760843 0.225758 O\n0.241669 0.536003 0.753322 O\n0.050937 0.635304 0.477158 O\n0.450785 0.136935 0.977211 O\n0.049215 0.136935 0.477211 O\n0.852257 0.624142 0.124065 O\n0.855930 0.690049 0.374855 O\n0.740402 0.160777 0.501081 O\n0.547031 0.001162 0.743754 O\n0.641483 0.443690 0.368213 O\n0.603468 0.311818 0.627461 O\n0.866817 0.815409 0.621636 O\n0.258198 0.187394 0.375415 O\n0.147974 0.000337 0.869046 O\n0.259598 0.839223 0.498919 O\n0.241802 0.187394 0.875415 O\n0.142599 0.818233 0.619800 O\n0.549215 0.863065 0.022789 O\n0.452082 0.492159 0.256598 O\n0.647743 0.624142 0.624065 O\n0.259581 0.399602 0.508243 O\n0.258331 0.536003 0.253322 O\n0.548863 0.625038 0.503539 O\n0.141483 0.556310 0.131787 O\n0.946978 0.261916 0.725561 O\n0.452969 0.998838 0.256246 O\n0.050398 0.880239 0.995907 O\n0.240419 0.399602 0.008243 O\n0.103468 0.688182 0.872539 O\n0.053022 0.738084 0.274439 O\n0.758198 0.812606 0.124585 O\n0.644070 0.690049 0.874855 O\n0.352026 0.000337 0.369046 O\n0.135315 0.685698 0.379077 O\n0.147743 0.375858 0.875935 O\n0.635315 0.314302 0.120923 O\n0.358517 0.556310 0.631787 O\n0.951137 0.625038 0.003539 O\n0.633183 0.815409 0.121636 O\n0.550937 0.364696 0.022842 O\n0.257659 0.973815 0.243887 O\n0.864685 0.314302 0.620923 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O-Si",
"density": 2.7121266021870554,
"density_atomic": 0.08035763065232751,
"volume": 1991.0990244629081,
"volume_molar": 7.494174120258948,
"formula_full": "Ca32 Si16 H16 C8 O88",
"formula_reduced": "Ca4Si2H2CO11",
"formula_anonymous": "AB2C2D4E11",
"energy": -1184.7718427,
"energy_per_atom": -7.404824016875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.3158427,
"band_gap": 4.6256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.644000Z",
"spacegroup": 14
},
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
"structure_string": "Zn12 H56 C40 O52\n1.0\n11.686984 0.000000 0.000000\n0.000000 10.250592 0.000000\n-11.316275 0.000000 15.316144\nZn H C O\n12 56 40 52\ndirect\n0.875559 0.923978 0.132119 Zn\n0.124441 0.423978 0.367881 Zn\n0.124441 0.076022 0.867881 Zn\n0.875559 0.576022 0.632119 Zn\n0.065510 0.115747 0.306617 Zn\n0.934490 0.615747 0.193383 Zn\n0.934490 0.884253 0.693383 Zn\n0.065510 0.384253 0.806617 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.024558 0.756891 0.370002 H\n0.975442 0.256891 0.129998 H\n0.975442 0.243109 0.629998 H\n0.024558 0.743109 0.870002 H\n0.282755 0.056235 0.260947 H\n0.717245 0.556235 0.239053 H\n0.717245 0.943765 0.739053 H\n0.282755 0.443765 0.760947 H\n0.000133 0.615582 0.053473 H\n0.999867 0.115582 0.446527 H\n0.999867 0.384418 0.946527 H\n0.000133 0.884418 0.553473 H\n0.746483 0.199857 0.227363 H\n0.253517 0.699857 0.272637 H\n0.253517 0.800143 0.772637 H\n0.746483 0.300143 0.727363 H\n0.735338 0.154685 0.926841 H\n0.264662 0.654685 0.573159 H\n0.264662 0.845315 0.073159 H\n0.735338 0.345315 0.426841 H\n0.519317 0.708839 0.024604 H\n0.480683 0.208839 0.475396 H\n0.480683 0.291161 0.975396 H\n0.519317 0.791161 0.524604 H\n0.352529 0.396112 0.270849 H\n0.647471 0.896112 0.229151 H\n0.647471 0.603888 0.729151 H\n0.352529 0.103888 0.770849 H\n0.236237 0.313205 0.168019 H\n0.763763 0.813205 0.331981 H\n0.763763 0.686795 0.831981 H\n0.236237 0.186795 0.668019 H\n0.548931 0.385768 0.261270 H\n0.451069 0.885768 0.238730 H\n0.451069 0.614232 0.738730 H\n0.548931 0.114232 0.761270 H\n0.462318 0.236198 0.207142 H\n0.537682 0.736198 0.292858 H\n0.537682 0.763802 0.792858 H\n0.462318 0.263802 0.707142 H\n0.502756 0.417606 0.118636 H\n0.497244 0.917606 0.381364 H\n0.497244 0.582394 0.881364 H\n0.502756 0.082394 0.618636 H\n0.336084 0.337602 0.064608 H\n0.663916 0.837602 0.435392 H\n0.663916 0.662398 0.935392 H\n0.336084 0.162398 0.564608 H\n0.253020 0.557304 0.046203 H\n0.746980 0.057304 0.453797 H\n0.746980 0.442696 0.953797 H\n0.253020 0.942696 0.546203 H\n0.416125 0.610164 0.145761 H\n0.583875 0.110164 0.354239 H\n0.583875 0.389836 0.854239 H\n0.416125 0.889836 0.645761 H\n0.324338 0.384003 0.204859 C\n0.675662 0.884003 0.295141 C\n0.675662 0.615997 0.795141 C\n0.324338 0.115997 0.704859 C\n0.449922 0.342539 0.205118 C\n0.550078 0.842539 0.294882 C\n0.550078 0.657461 0.794882 C\n0.449922 0.157461 0.705118 C\n0.410789 0.401786 0.119584 C\n0.589211 0.901786 0.380416 C\n0.589211 0.598214 0.880416 C\n0.410789 0.098214 0.619584 C\n0.338428 0.529478 0.113984 C\n0.661572 0.029478 0.386016 C\n0.661572 0.470522 0.886016 C\n0.338428 0.970522 0.613984 C\n0.010508 0.836305 0.326238 C\n0.989492 0.336305 0.173762 C\n0.989492 0.163695 0.673762 C\n0.010508 0.663695 0.826238 C\n0.177232 0.028581 0.201634 C\n0.822768 0.528581 0.298366 C\n0.822768 0.971419 0.798366 C\n0.177232 0.471419 0.701634 C\n0.982557 0.720082 0.058178 C\n0.017443 0.220082 0.441822 C\n0.017443 0.279918 0.941822 C\n0.982557 0.779918 0.558178 C\n0.729641 0.129379 0.178165 C\n0.270359 0.629379 0.321835 C\n0.270359 0.870621 0.821835 C\n0.729641 0.370621 0.678165 C\n0.726352 0.092452 0.970610 C\n0.273648 0.592452 0.529390 C\n0.273648 0.907548 0.029390 C\n0.726352 0.407548 0.470610 C\n0.634714 0.728766 0.066461 C\n0.365286 0.228766 0.433539 C\n0.365286 0.271234 0.933539 C\n0.634714 0.771234 0.566461 C\n0.277635 0.508983 0.160900 O\n0.722365 0.008983 0.339100 O\n0.722365 0.491017 0.839100 O\n0.277635 0.991017 0.660900 O\n0.947547 0.805753 0.245804 O\n0.052453 0.305753 0.254196 O\n0.052453 0.194247 0.754196 O\n0.947547 0.694247 0.745804 O\n0.057253 0.946709 0.360444 O\n0.942747 0.446709 0.139556 O\n0.942747 0.053291 0.639556 O\n0.057253 0.553291 0.860444 O\n0.078514 0.016187 0.211596 O\n0.921486 0.516187 0.288404 O\n0.921486 0.983813 0.788404 O\n0.078514 0.483813 0.711596 O\n0.166477 0.012343 0.132588 O\n0.833523 0.512343 0.367412 O\n0.833523 0.987657 0.867412 O\n0.166477 0.487657 0.632588 O\n0.954242 0.748749 0.112269 O\n0.045758 0.248749 0.387731 O\n0.045758 0.251251 0.887731 O\n0.954242 0.751251 0.612269 O\n0.992441 0.798231 0.011278 O\n0.007559 0.298231 0.488722 O\n0.007559 0.201769 0.988722 O\n0.992441 0.701769 0.511278 O\n0.842958 0.078803 0.193369 O\n0.157042 0.578803 0.306631 O\n0.157042 0.921197 0.806631 O\n0.842958 0.421197 0.693369 O\n0.603392 0.107475 0.114296 O\n0.396608 0.607475 0.385704 O\n0.396608 0.892525 0.885704 O\n0.603392 0.392525 0.614296 O\n0.836827 0.022296 0.024412 O\n0.163173 0.522296 0.475588 O\n0.163173 0.977704 0.975588 O\n0.836827 0.477704 0.524412 O\n0.612998 0.098328 0.963549 O\n0.387002 0.598328 0.536451 O\n0.387002 0.901672 0.036451 O\n0.612998 0.401672 0.463549 O\n0.669553 0.848381 0.067665 O\n0.330447 0.348381 0.432335 O\n0.330447 0.151619 0.932335 O\n0.669553 0.651619 0.567665 O\n0.715957 0.633967 0.107003 O\n0.284043 0.133967 0.392997 O\n0.284043 0.366033 0.892997 O\n0.715957 0.866033 0.607003 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
"volume": 1834.8511488860668,
"volume_molar": 6.906082432649757,
"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
"formula_anonymous": "A3B10C13D14",
"energy": -989.2789922400002,
"energy_per_atom": -6.182993701500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.55499224,
"band_gap": 3.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0965513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-1199716",
"created_at": "2022-09-04T14:46:38.856390Z",
"structure_string": "Si8 H64 C8 N32 F48\n1.0\n7.620110 0.000000 0.000000\n0.000000 10.518487 0.000000\n0.000000 0.000000 17.952000\nSi H C N F\n8 64 8 32 48\ndirect\n0.111980 0.450997 0.133937 Si\n0.111980 0.049003 0.366063 Si\n0.388020 0.950997 0.866063 Si\n0.388020 0.549003 0.633937 Si\n0.888020 0.549003 0.866063 Si\n0.888020 0.950997 0.633937 Si\n0.611980 0.049003 0.133937 Si\n0.611980 0.450997 0.366063 Si\n0.522152 0.759865 0.163799 H\n0.522152 0.740135 0.336201 H\n0.977848 0.259865 0.836201 H\n0.977848 0.240135 0.663799 H\n0.477848 0.240135 0.836201 H\n0.477848 0.259865 0.663799 H\n0.022152 0.740135 0.163799 H\n0.022152 0.759865 0.336201 H\n0.475255 0.608757 0.198161 H\n0.475255 0.891243 0.301839 H\n0.024745 0.108757 0.801839 H\n0.024745 0.391243 0.698161 H\n0.524745 0.391243 0.801839 H\n0.524745 0.108757 0.698161 H\n0.975255 0.891243 0.198161 H\n0.975255 0.608757 0.301839 H\n0.632511 0.784695 0.045948 H\n0.632511 0.715305 0.454052 H\n0.867489 0.284695 0.954052 H\n0.867489 0.215305 0.545948 H\n0.367489 0.215305 0.954052 H\n0.367489 0.284695 0.545948 H\n0.132511 0.715305 0.045948 H\n0.132511 0.784695 0.454052 H\n0.692423 0.652343 0.993103 H\n0.692423 0.847657 0.506897 H\n0.807577 0.152343 0.006897 H\n0.807577 0.347657 0.493103 H\n0.307577 0.347657 0.006897 H\n0.307577 0.152343 0.493103 H\n0.192423 0.847657 0.993103 H\n0.192423 0.652343 0.506897 H\n0.730485 0.460145 0.055709 H\n0.730485 0.039855 0.444291 H\n0.769515 0.960145 0.944291 H\n0.769515 0.539855 0.555709 H\n0.269515 0.539855 0.944291 H\n0.269515 0.960145 0.555709 H\n0.230485 0.039855 0.055709 H\n0.230485 0.460145 0.444291 H\n0.497867 0.390590 0.171818 H\n0.497867 0.109410 0.328182 H\n0.002133 0.890590 0.828182 H\n0.002133 0.609410 0.671818 H\n0.502133 0.609410 0.828182 H\n0.502133 0.890590 0.671818 H\n0.997867 0.109410 0.171818 H\n0.997867 0.390590 0.328182 H\n0.684418 0.320962 0.142158 H\n0.684418 0.179038 0.357842 H\n0.815582 0.820962 0.857842 H\n0.815582 0.679038 0.642158 H\n0.315582 0.679038 0.857842 H\n0.315582 0.820962 0.642158 H\n0.184418 0.179038 0.142158 H\n0.184418 0.320962 0.357842 H\n0.695916 0.447459 0.200789 H\n0.695916 0.052541 0.299211 H\n0.804084 0.947459 0.799211 H\n0.804084 0.552541 0.700789 H\n0.304084 0.552541 0.799211 H\n0.304084 0.947459 0.700789 H\n0.195916 0.052541 0.200789 H\n0.195916 0.447459 0.299211 H\n0.609173 0.615251 0.099810 C\n0.609173 0.884749 0.400190 C\n0.890827 0.115251 0.900190 C\n0.890827 0.384749 0.599810 C\n0.390827 0.384749 0.900190 C\n0.390827 0.115251 0.599810 C\n0.109173 0.884749 0.099810 C\n0.109173 0.615251 0.400190 C\n0.548536 0.663912 0.163416 N\n0.548536 0.836088 0.336584 N\n0.951464 0.163912 0.836584 N\n0.951464 0.336088 0.663416 N\n0.451464 0.336088 0.836584 N\n0.451464 0.163912 0.663416 N\n0.048536 0.836088 0.163416 N\n0.048536 0.663912 0.336584 N\n0.650186 0.688650 0.042676 N\n0.650186 0.811350 0.457324 N\n0.849814 0.188650 0.957324 N\n0.849814 0.311350 0.542676 N\n0.349814 0.311350 0.957324 N\n0.349814 0.188650 0.542676 N\n0.150186 0.811350 0.042676 N\n0.150186 0.688650 0.457324 N\n0.631086 0.486887 0.091140 N\n0.631086 0.013113 0.408860 N\n0.868914 0.986887 0.908860 N\n0.868914 0.513113 0.591140 N\n0.368914 0.513113 0.908860 N\n0.368914 0.986887 0.591140 N\n0.131086 0.013113 0.091140 N\n0.131086 0.486887 0.408860 N\n0.626455 0.408921 0.155823 N\n0.626455 0.091079 0.344177 N\n0.873545 0.908921 0.844177 N\n0.873545 0.591079 0.655823 N\n0.373545 0.591079 0.844177 N\n0.373545 0.908921 0.655823 N\n0.126455 0.091079 0.155823 N\n0.126455 0.408921 0.344177 N\n0.224897 0.540667 0.070387 F\n0.224897 0.959333 0.429613 F\n0.275103 0.040667 0.929613 F\n0.275103 0.459333 0.570387 F\n0.775103 0.459333 0.929613 F\n0.775103 0.040667 0.570387 F\n0.724897 0.959333 0.070387 F\n0.724897 0.540667 0.429613 F\n0.976227 0.395548 0.066205 F\n0.976227 0.104452 0.433795 F\n0.523773 0.895548 0.933795 F\n0.523773 0.604452 0.566205 F\n0.023773 0.604452 0.933795 F\n0.023773 0.895548 0.566205 F\n0.476227 0.104452 0.066205 F\n0.476227 0.395548 0.433795 F\n0.258563 0.325426 0.116530 F\n0.258563 0.174574 0.383470 F\n0.241437 0.825426 0.883470 F\n0.241437 0.674574 0.616530 F\n0.741437 0.674574 0.883470 F\n0.741437 0.825426 0.616530 F\n0.758563 0.174574 0.116530 F\n0.758563 0.325426 0.383470 F\n0.255134 0.502992 0.203607 F\n0.255134 0.997008 0.296393 F\n0.244866 0.002992 0.796393 F\n0.244866 0.497008 0.703607 F\n0.744866 0.497008 0.796393 F\n0.744866 0.002992 0.703607 F\n0.755134 0.997008 0.203607 F\n0.755134 0.502992 0.296393 F\n0.007931 0.360002 0.198344 F\n0.007931 0.139998 0.301656 F\n0.492069 0.860002 0.801656 F\n0.492069 0.639998 0.698344 F\n0.992069 0.639998 0.801656 F\n0.992069 0.860002 0.698344 F\n0.507931 0.139998 0.198344 F\n0.507931 0.360002 0.301656 F\n0.974528 0.577201 0.152401 F\n0.974528 0.922799 0.347599 F\n0.525472 0.077201 0.847599 F\n0.525472 0.422799 0.652401 F\n0.025472 0.422799 0.847599 F\n0.025472 0.077201 0.652401 F\n0.474528 0.922799 0.152401 F\n0.474528 0.577201 0.347599 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 2.0142834037055475,
"density_atomic": 0.11119688667663448,
"volume": 1438.8892061815288,
"volume_molar": 5.4157458360436435,
"formula_full": "Si8 H64 C8 N32 F48",
"formula_reduced": "SiH8C(N2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -930.11971893,
"energy_per_atom": -5.8132482433125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.39171893,
"band_gap": 5.4037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.803000Z",
"spacegroup": 56
},
{
"id": "mp-645338",
"created_at": "2022-09-04T14:46:13.316011Z",
"structure_string": "Sm16 B48 O96\n1.0\n7.506899 0.000000 0.000000\n0.000000 12.478454 0.000000\n0.000000 0.000000 16.243523\nSm B O\n16 48 96\ndirect\n0.750000 0.493563 0.620061 Sm\n0.250000 0.931368 0.170973 Sm\n0.250000 0.586039 0.048034 Sm\n0.250000 0.273838 0.873160 Sm\n0.250000 0.506437 0.379939 Sm\n0.750000 0.068632 0.829027 Sm\n0.750000 0.773838 0.626840 Sm\n0.250000 0.913961 0.548034 Sm\n0.250000 0.226162 0.373160 Sm\n0.750000 0.413961 0.951966 Sm\n0.750000 0.086039 0.451966 Sm\n0.250000 0.568632 0.670973 Sm\n0.250000 0.993563 0.879939 Sm\n0.750000 0.726162 0.126840 Sm\n0.750000 0.431367 0.329027 Sm\n0.750000 0.006437 0.120061 Sm\n0.929049 0.687219 0.783089 B\n0.924414 0.481237 0.154555 B\n0.922572 0.855487 0.889981 B\n0.424414 0.518763 0.845445 B\n0.572805 0.844650 0.441551 B\n0.568560 0.128985 0.256558 B\n0.061700 0.820170 0.029499 B\n0.072805 0.344650 0.058449 B\n0.077428 0.144513 0.110019 B\n0.427195 0.344650 0.058449 B\n0.077428 0.355487 0.610019 B\n0.561700 0.320170 0.470501 B\n0.075586 0.981237 0.345445 B\n0.429049 0.187219 0.716911 B\n0.070951 0.187219 0.716911 B\n0.068560 0.871015 0.743442 B\n0.929049 0.812781 0.283089 B\n0.070951 0.312781 0.216911 B\n0.927195 0.844650 0.441551 B\n0.438300 0.679830 0.529499 B\n0.938300 0.320170 0.470501 B\n0.568560 0.371015 0.756558 B\n0.922572 0.644513 0.389981 B\n0.927195 0.655350 0.941551 B\n0.561700 0.179830 0.970501 B\n0.572805 0.655350 0.941551 B\n0.422572 0.144513 0.110019 B\n0.931440 0.371015 0.756558 B\n0.575586 0.018763 0.654555 B\n0.577428 0.855487 0.889981 B\n0.577428 0.644513 0.389981 B\n0.924414 0.018763 0.654555 B\n0.931440 0.128985 0.256558 B\n0.424414 0.981237 0.345445 B\n0.061700 0.679830 0.529499 B\n0.072805 0.155350 0.558449 B\n0.427195 0.155350 0.558449 B\n0.938300 0.179830 0.970501 B\n0.068560 0.628985 0.243442 B\n0.429049 0.312781 0.216911 B\n0.575586 0.481237 0.154555 B\n0.431440 0.871015 0.743442 B\n0.570951 0.812781 0.283089 B\n0.438300 0.820170 0.029499 B\n0.570951 0.687219 0.783089 B\n0.422572 0.355487 0.610019 B\n0.075586 0.518763 0.845445 B\n0.431440 0.628985 0.243442 B\n0.572879 0.765321 0.370620 O\n0.250000 0.392999 0.047306 O\n0.437687 0.875956 0.950842 O\n0.072879 0.234679 0.629380 O\n0.250000 0.465018 0.839199 O\n0.516702 0.730813 0.225047 O\n0.250000 0.034982 0.339199 O\n0.947537 0.067073 0.572168 O\n0.750000 0.608658 0.421252 O\n0.560225 0.434006 0.833475 O\n0.572879 0.734679 0.870620 O\n0.534592 0.920428 0.815460 O\n0.562313 0.375956 0.549158 O\n0.461616 0.373585 0.405902 O\n0.983298 0.769187 0.725047 O\n0.250000 0.391342 0.578748 O\n0.038384 0.126415 0.905902 O\n0.483298 0.269187 0.774953 O\n0.750000 0.137283 0.224948 O\n0.559458 0.398360 0.218239 O\n0.250000 0.351754 0.244328 O\n0.427121 0.234679 0.629380 O\n0.440542 0.898360 0.281761 O\n0.062313 0.624044 0.450842 O\n0.516257 0.708316 0.018824 O\n0.560225 0.065994 0.333475 O\n0.437687 0.624044 0.450842 O\n0.750000 0.534982 0.160801 O\n0.016702 0.230813 0.274953 O\n0.927121 0.734679 0.870620 O\n0.250000 0.108658 0.078748 O\n0.059458 0.898360 0.281761 O\n0.538384 0.873585 0.094098 O\n0.060225 0.565994 0.166525 O\n0.016702 0.269187 0.774953 O\n0.750000 0.965018 0.660801 O\n0.062313 0.875956 0.950842 O\n0.750000 0.362717 0.724948 O\n0.250000 0.107001 0.547306 O\n0.250000 0.862717 0.775052 O\n0.439775 0.934006 0.666525 O\n0.250000 0.148246 0.744328 O\n0.750000 0.302641 0.438460 O\n0.034592 0.420428 0.684540 O\n0.440542 0.601640 0.781761 O\n0.534592 0.579572 0.315460 O\n0.461616 0.126415 0.905902 O\n0.939775 0.434006 0.833475 O\n0.072879 0.265321 0.129380 O\n0.250000 0.637283 0.275052 O\n0.750000 0.851754 0.255672 O\n0.034592 0.079572 0.184540 O\n0.016257 0.208316 0.481176 O\n0.961616 0.873585 0.094098 O\n0.060225 0.934006 0.666525 O\n0.940542 0.398360 0.218239 O\n0.052463 0.932927 0.427832 O\n0.483743 0.291684 0.981176 O\n0.250000 0.802641 0.061540 O\n0.483298 0.230813 0.274953 O\n0.750000 0.892999 0.452694 O\n0.465408 0.079572 0.184540 O\n0.965408 0.920428 0.815460 O\n0.940542 0.101640 0.718239 O\n0.750000 0.648246 0.755672 O\n0.983743 0.708316 0.018824 O\n0.516257 0.791684 0.518824 O\n0.516702 0.769187 0.725047 O\n0.937687 0.124044 0.049158 O\n0.427121 0.265321 0.129380 O\n0.961616 0.626415 0.594098 O\n0.016257 0.291684 0.981176 O\n0.465408 0.420428 0.684540 O\n0.059458 0.601640 0.781761 O\n0.447537 0.932927 0.427832 O\n0.939775 0.065994 0.333475 O\n0.983298 0.730813 0.225047 O\n0.983743 0.791684 0.518824 O\n0.750000 0.197359 0.938460 O\n0.250000 0.697359 0.561540 O\n0.483743 0.208316 0.481176 O\n0.562313 0.124044 0.049158 O\n0.750000 0.891342 0.921252 O\n0.927121 0.765321 0.370620 O\n0.750000 0.607001 0.952694 O\n0.559458 0.101640 0.718239 O\n0.538384 0.626415 0.594098 O\n0.439775 0.565994 0.166525 O\n0.447537 0.567073 0.927832 O\n0.552463 0.432927 0.072168 O\n0.038384 0.373585 0.405902 O\n0.965408 0.579572 0.315460 O\n0.052463 0.567073 0.927832 O\n0.937687 0.375956 0.549158 O\n0.552463 0.067073 0.572168 O\n0.947537 0.432927 0.072168 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 4.867923610005784,
"density_atomic": 0.10515220879457012,
"volume": 1521.6037954331791,
"volume_molar": 5.727070148155531,
"formula_full": "Sm16 B48 O96",
"formula_reduced": "Sm(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1379.7081848800003,
"energy_per_atom": -8.623176155500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1313.75618488,
"band_gap": 5.2606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.452000Z",
"spacegroup": 62
},
{
"id": "mp-1211231",
"created_at": "2022-09-04T14:46:12.918916Z",
"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 0.636614 0.113791 B\n0.386209 0.124943 0.136614 B\n0.624943 0.363386 0.613791 B\n0.886209 0.375057 0.863386 B\n0.113791 0.875057 0.636614 B\n0.613791 0.624943 0.363386 B\n0.136614 0.386209 0.124943 B\n0.636614 0.113791 0.875057 B\n0.363386 0.613791 0.624943 B\n0.863386 0.886209 0.375057 B\n0.088972 0.355440 0.337960 P\n0.411027 0.644560 0.837960 P\n0.911027 0.855440 0.162040 P\n0.337960 0.088972 0.355440 P\n0.588973 0.144560 0.662040 P\n0.837960 0.411027 0.644560 P\n0.162040 0.911027 0.855440 P\n0.662040 0.588973 0.144560 P\n0.355440 0.337960 0.088972 P\n0.855440 0.162040 0.911027 P\n0.144560 0.662040 0.588973 P\n0.644560 0.837960 0.411027 P\n0.088206 0.605452 0.160479 P\n0.411794 0.394548 0.660479 P\n0.911794 0.105452 0.339521 P\n0.160479 0.088206 0.605452 P\n0.588206 0.894548 0.839521 P\n0.660479 0.411794 0.394548 P\n0.339521 0.911794 0.105452 P\n0.839521 0.588206 0.894548 P\n0.605452 0.160479 0.088206 P\n0.105452 0.339521 0.911794 P\n0.894548 0.839521 0.588206 P\n0.394548 0.660479 0.411794 P\n0.077519 0.115429 0.688817 O\n0.422481 0.884571 0.188817 O\n0.922481 0.615429 0.811183 O\n0.688817 0.077519 0.115429 O\n0.577519 0.384571 0.311183 O\n0.188817 0.422481 0.884571 O\n0.811183 0.922481 0.615429 O\n0.311183 0.577519 0.384571 O\n0.115429 0.688817 0.077519 O\n0.615429 0.811183 0.922481 O\n0.384571 0.311183 0.577519 O\n0.884571 0.188817 0.422481 O\n0.136708 0.627139 0.269945 O\n0.363292 0.372861 0.769945 O\n0.863292 0.127139 0.230055 O\n0.269945 0.136708 0.627139 O\n0.636708 0.872861 0.730055 O\n0.769945 0.363292 0.372861 O\n0.230055 0.863292 0.127139 O\n0.730055 0.636708 0.872861 O\n0.627139 0.269945 0.136708 O\n0.127139 0.230055 0.863292 O\n0.872861 0.730055 0.636708 O\n0.372861 0.769945 0.363292 O\n0.171242 0.439240 0.365111 O\n0.328758 0.560760 0.865111 O\n0.828758 0.939240 0.134889 O\n0.365111 0.171242 0.439240 O\n0.671242 0.060760 0.634889 O\n0.865111 0.328758 0.560760 O\n0.134889 0.828758 0.939240 O\n0.634889 0.671242 0.060760 O\n0.439240 0.365111 0.171242 O\n0.939240 0.134889 0.828758 O\n0.060760 0.634889 0.671242 O\n0.560760 0.865111 0.328758 O\n0.035793 0.100590 0.318392 O\n0.464207 0.899410 0.818392 O\n0.964207 0.600590 0.181608 O\n0.318392 0.035793 0.100590 O\n0.535793 0.399410 0.681608 O\n0.818392 0.464207 0.899410 O\n0.181608 0.964207 0.600590 O\n0.681608 0.535793 0.399410 O\n0.100590 0.318392 0.035793 O\n0.600590 0.181608 0.964207 O\n0.399410 0.681608 0.535793 O\n0.899410 0.818392 0.464207 O\n0.144926 0.250198 0.371292 O\n0.355074 0.749802 0.871292 O\n0.855074 0.750198 0.128708 O\n0.371292 0.144926 0.250198 O\n0.644926 0.249802 0.628708 O\n0.871292 0.355074 0.749802 O\n0.128708 0.855074 0.750198 O\n0.628708 0.644926 0.249802 O\n0.250198 0.371292 0.144926 O\n0.750198 0.128708 0.855074 O\n0.249802 0.628708 0.644926 O\n0.749802 0.871292 0.355074 O\n0.873976 0.873976 0.873976 O\n0.626024 0.126024 0.373976 O\n0.126024 0.373976 0.626024 O\n0.373976 0.626024 0.126024 O\n0.123326 0.614953 0.478911 O\n0.376674 0.385047 0.978911 O\n0.876674 0.114953 0.021089 O\n0.478911 0.123326 0.614953 O\n0.623326 0.885047 0.521089 O\n0.978911 0.376674 0.385047 O\n0.021089 0.876674 0.114953 O\n0.521089 0.623326 0.885047 O\n0.614953 0.478911 0.123326 O\n0.114953 0.021089 0.876674 O\n0.885047 0.521089 0.623326 O\n0.385047 0.978911 0.376674 O\n0.069169 0.348995 0.213775 O\n0.430831 0.651005 0.713775 O\n0.930831 0.848995 0.286225 O\n0.213775 0.069169 0.348995 O\n0.569169 0.151005 0.786225 O\n0.713775 0.430831 0.651005 O\n0.286225 0.930831 0.848995 O\n0.786225 0.569169 0.151005 O\n0.348995 0.213775 0.069169 O\n0.848995 0.286225 0.930831 O\n0.151005 0.786225 0.569169 O\n0.651005 0.713775 0.430831 O\n0.105110 0.120027 0.499678 O\n0.394890 0.879973 0.999678 O\n0.894890 0.620027 0.000322 O\n0.499678 0.105110 0.120027 O\n0.605110 0.379973 0.500322 O\n0.999678 0.394890 0.879973 O\n0.000322 0.894890 0.620027 O\n0.500322 0.605110 0.379973 O\n0.120027 0.499678 0.105110 O\n0.620027 0.000322 0.894890 O\n0.379973 0.500322 0.605110 O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-722900",
"created_at": "2022-09-04T14:40:08.728216Z",
"structure_string": "Ca16 H48 N16 O80\n1.0\n8.887239 0.000000 0.000000\n0.000000 14.182362 0.000000\n0.000000 0.000000 14.641834\nCa H N O\n16 48 16 80\ndirect\n0.485735 0.268387 0.053032 Ca\n0.014265 0.768387 0.946968 Ca\n0.985735 0.731613 0.446968 Ca\n0.514265 0.231613 0.553032 Ca\n0.514265 0.731613 0.946968 Ca\n0.985735 0.231613 0.053032 Ca\n0.014265 0.268387 0.553032 Ca\n0.485735 0.768387 0.446968 Ca\n0.486837 0.271189 0.801348 Ca\n0.013163 0.771189 0.198652 Ca\n0.986837 0.728811 0.698652 Ca\n0.513163 0.228811 0.301348 Ca\n0.513163 0.728811 0.198652 Ca\n0.986837 0.228811 0.801348 Ca\n0.013163 0.271189 0.301348 Ca\n0.486837 0.771189 0.698652 Ca\n0.591572 0.403738 0.191119 H\n0.908428 0.903738 0.808881 H\n0.091572 0.596262 0.308881 H\n0.408428 0.096262 0.691119 H\n0.408428 0.596262 0.808881 H\n0.091572 0.096262 0.191119 H\n0.908428 0.403738 0.691119 H\n0.591572 0.903738 0.308881 H\n0.740182 0.333542 0.179651 H\n0.759818 0.833542 0.820349 H\n0.240182 0.666458 0.320349 H\n0.259818 0.166458 0.679651 H\n0.259818 0.666458 0.820349 H\n0.240182 0.166458 0.179651 H\n0.759818 0.333542 0.679651 H\n0.740182 0.833542 0.320349 H\n0.415222 0.101533 0.162222 H\n0.084778 0.601533 0.837778 H\n0.915222 0.898467 0.337778 H\n0.584778 0.398467 0.662222 H\n0.584778 0.898467 0.837778 H\n0.915222 0.398467 0.162222 H\n0.084778 0.101533 0.662222 H\n0.415222 0.601533 0.337778 H\n0.429038 0.115353 0.925221 H\n0.070962 0.615353 0.074779 H\n0.929038 0.884647 0.574779 H\n0.570962 0.384647 0.425221 H\n0.570962 0.884647 0.074779 H\n0.929038 0.384647 0.925221 H\n0.070962 0.115353 0.425221 H\n0.429038 0.615353 0.574779 H\n0.604038 0.410327 0.927850 H\n0.895962 0.910327 0.072150 H\n0.104038 0.589673 0.572150 H\n0.395962 0.089673 0.427850 H\n0.395962 0.589673 0.072150 H\n0.104038 0.089673 0.927850 H\n0.895962 0.410327 0.427850 H\n0.604038 0.910327 0.572150 H\n0.756010 0.331024 0.925805 H\n0.743990 0.831024 0.074195 H\n0.256010 0.668976 0.574195 H\n0.243990 0.168976 0.425805 H\n0.243990 0.668976 0.074195 H\n0.256010 0.168976 0.925805 H\n0.743990 0.331024 0.425805 H\n0.756010 0.831024 0.574195 H\n0.737798 0.088108 0.055202 N\n0.762202 0.588108 0.944798 N\n0.237798 0.911892 0.444798 N\n0.262202 0.411892 0.555202 N\n0.262202 0.911892 0.944798 N\n0.237798 0.411892 0.055202 N\n0.762202 0.088108 0.555202 N\n0.737798 0.588108 0.444798 N\n0.730498 0.090527 0.810213 N\n0.769502 0.590527 0.189787 N\n0.230498 0.909473 0.689787 N\n0.269502 0.409473 0.310213 N\n0.269502 0.909473 0.189787 N\n0.230498 0.409473 0.810213 N\n0.769502 0.090527 0.310213 N\n0.730498 0.590527 0.689787 N\n0.872249 0.058571 0.062905 O\n0.627751 0.558571 0.937095 O\n0.372249 0.941429 0.437095 O\n0.127751 0.441429 0.562905 O\n0.127751 0.941429 0.937095 O\n0.372249 0.441429 0.062905 O\n0.627751 0.058571 0.562905 O\n0.872249 0.558571 0.437095 O\n0.626817 0.035689 0.054305 O\n0.873183 0.535689 0.945695 O\n0.126817 0.964311 0.445695 O\n0.373183 0.464311 0.554305 O\n0.373183 0.964311 0.945695 O\n0.126817 0.464311 0.054305 O\n0.873183 0.035689 0.554305 O\n0.626817 0.535689 0.445695 O\n0.721188 0.178869 0.047683 O\n0.778812 0.678869 0.952317 O\n0.221188 0.821131 0.452317 O\n0.278812 0.321131 0.547683 O\n0.278812 0.821131 0.952317 O\n0.221188 0.321131 0.047683 O\n0.778812 0.178869 0.547683 O\n0.721188 0.678869 0.452317 O\n0.862337 0.056117 0.813672 O\n0.637663 0.556117 0.186328 O\n0.362337 0.943883 0.686328 O\n0.137663 0.443883 0.313672 O\n0.137663 0.943883 0.186328 O\n0.362337 0.443883 0.813672 O\n0.637663 0.056117 0.313672 O\n0.862337 0.556117 0.686328 O\n0.614413 0.043024 0.819238 O\n0.885587 0.543024 0.180762 O\n0.114413 0.956976 0.680762 O\n0.385587 0.456976 0.319238 O\n0.385587 0.956976 0.180762 O\n0.114413 0.456976 0.819238 O\n0.885587 0.043024 0.319238 O\n0.614413 0.543024 0.680762 O\n0.720982 0.180815 0.796575 O\n0.779018 0.680815 0.203425 O\n0.220982 0.819185 0.703425 O\n0.279018 0.319185 0.296575 O\n0.279018 0.819185 0.203425 O\n0.220982 0.319185 0.796575 O\n0.779018 0.180815 0.296575 O\n0.720982 0.680815 0.703425 O\n0.615594 0.336529 0.184870 O\n0.884406 0.836529 0.815130 O\n0.115594 0.663471 0.315130 O\n0.384406 0.163471 0.684870 O\n0.384406 0.663471 0.815130 O\n0.115594 0.163471 0.184870 O\n0.884406 0.336529 0.684870 O\n0.615594 0.836529 0.315130 O\n0.395080 0.168882 0.171099 O\n0.104920 0.668882 0.828901 O\n0.895080 0.831118 0.328901 O\n0.604920 0.331118 0.671099 O\n0.604920 0.831118 0.828901 O\n0.895080 0.331118 0.171099 O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.9738453169966734,
"density_atomic": 0.08669799977075031,
"volume": 1845.4866366361075,
"volume_molar": 6.946112685326008,
"formula_full": "Ca16 H48 N16 O80",
"formula_reduced": "CaH3NO5",
"formula_anonymous": "ABC3D5",
"energy": -984.24337012,
"energy_per_atom": -6.15152106325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.28337012,
"band_gap": 3.4121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
},
{
"id": "mp-680756",
"created_at": "2022-09-04T14:39:58.663978Z",
"structure_string": "Na40 Ti10 P20 O90\n1.0\n7.634121 0.000000 0.000000\n0.000000 13.408806 0.000000\n0.000000 1.788816 20.685158\nNa Ti P O\n40 10 20 90\ndirect\n0.016069 0.102995 0.798551 Na\n0.579829 0.500000 0.750000 Na\n0.050032 0.296323 0.362446 Na\n0.726737 0.095693 0.168347 Na\n0.978964 0.701059 0.839651 Na\n0.460512 0.300925 0.152692 Na\n0.539488 0.699075 0.847308 Na\n0.744174 0.492632 0.361969 Na\n0.526607 0.904589 0.948079 Na\n0.949968 0.703677 0.637554 Na\n0.050032 0.703677 0.137554 Na\n0.787289 0.288416 0.519566 Na\n0.212711 0.711584 0.480434 Na\n0.021036 0.701059 0.339651 Na\n0.799994 0.099694 0.944480 Na\n0.273263 0.904307 0.831653 Na\n0.473393 0.095411 0.051921 Na\n0.273263 0.095693 0.668347 Na\n0.949968 0.296323 0.862446 Na\n0.021036 0.298941 0.160349 Na\n0.016069 0.897005 0.701449 Na\n0.000000 0.500000 0.000000 Na\n0.460512 0.699075 0.347308 Na\n0.212711 0.288416 0.019566 Na\n0.799994 0.900306 0.555520 Na\n0.983931 0.102995 0.298551 Na\n0.420171 0.500000 0.250000 Na\n0.255826 0.492632 0.861969 Na\n0.539488 0.300925 0.652692 Na\n0.000000 0.500000 0.500000 Na\n0.983931 0.897005 0.201449 Na\n0.200006 0.099694 0.444480 Na\n0.787289 0.711584 0.980434 Na\n0.526607 0.095411 0.551921 Na\n0.978964 0.298941 0.660349 Na\n0.744174 0.507368 0.138031 Na\n0.255826 0.507368 0.638031 Na\n0.473393 0.904589 0.448079 Na\n0.726737 0.904307 0.331653 Na\n0.200006 0.900306 0.055520 Na\n0.460303 0.897199 0.200416 Ti\n0.476690 0.700664 0.099507 Ti\n0.523310 0.700664 0.599507 Ti\n0.539697 0.102801 0.799584 Ti\n0.500000 0.500000 0.000000 Ti\n0.539697 0.897199 0.700416 Ti\n0.460303 0.102801 0.299584 Ti\n0.476690 0.299336 0.400493 Ti\n0.523310 0.299336 0.900493 Ti\n0.500000 0.500000 0.500000 Ti\n0.739732 0.896590 0.073912 P\n0.792228 0.097907 0.668128 P\n0.216333 0.503376 0.123366 P\n0.739732 0.103410 0.426088 P\n0.207772 0.097907 0.168128 P\n0.742759 0.300010 0.040682 P\n0.284819 0.700527 0.735178 P\n0.257241 0.300010 0.540682 P\n0.207772 0.902093 0.331872 P\n0.715181 0.700527 0.235178 P\n0.216333 0.496624 0.376634 P\n0.783667 0.503376 0.623366 P\n0.792228 0.902093 0.831872 P\n0.783667 0.496624 0.876634 P\n0.715181 0.299473 0.264822 P\n0.260268 0.896590 0.573912 P\n0.257241 0.699990 0.959318 P\n0.742759 0.699990 0.459318 P\n0.260268 0.103410 0.926088 P\n0.284819 0.299473 0.764822 P\n0.927781 0.860000 0.087177 O\n0.416518 0.397999 0.948761 O\n0.716125 0.984494 0.022142 O\n0.927781 0.140000 0.412823 O\n0.334634 0.613069 0.784342 O\n0.314796 0.005411 0.147440 O\n0.238947 0.585000 0.325449 O\n0.072219 0.860000 0.587177 O\n0.367369 0.395542 0.555157 O\n0.246279 0.813238 0.381843 O\n0.063309 0.325189 0.548460 O\n0.327384 0.406388 0.354372 O\n0.665321 0.326221 0.334727 O\n0.709048 0.725946 0.531037 O\n0.271158 0.874125 0.263317 O\n0.416518 0.602001 0.551239 O\n0.063309 0.674811 0.951540 O\n0.583482 0.397999 0.448761 O\n0.445218 0.000000 0.750000 O\n0.283875 0.015506 0.977858 O\n0.013904 0.928753 0.322984 O\n0.685204 0.994589 0.852560 O\n0.674339 0.213692 0.087373 O\n0.936691 0.674811 0.451540 O\n0.626636 0.807962 0.050051 O\n0.909383 0.729397 0.235773 O\n0.753721 0.186762 0.618157 O\n0.396522 0.794079 0.751996 O\n0.554782 0.000000 0.250000 O\n0.583482 0.602001 0.051239 O\n0.325661 0.786308 0.912627 O\n0.986096 0.928753 0.822984 O\n0.271158 0.125875 0.236683 O\n0.396522 0.205921 0.748004 O\n0.246279 0.186762 0.118157 O\n0.314796 0.994589 0.352560 O\n0.368693 0.197931 0.354423 O\n0.334679 0.673779 0.665273 O\n0.072219 0.140000 0.912823 O\n0.026966 0.461577 0.388477 O\n0.290952 0.725946 0.031037 O\n0.090617 0.729397 0.735773 O\n0.728842 0.125875 0.736683 O\n0.632631 0.604458 0.444843 O\n0.337840 0.928996 0.639259 O\n0.973034 0.538423 0.611523 O\n0.238947 0.415000 0.174551 O\n0.728842 0.874125 0.763317 O\n0.674339 0.786308 0.412627 O\n0.631307 0.197931 0.854423 O\n0.289290 0.472642 0.056698 O\n0.662160 0.928996 0.139259 O\n0.334634 0.386931 0.715658 O\n0.672616 0.593612 0.645628 O\n0.936691 0.325189 0.048460 O\n0.013904 0.071247 0.177016 O\n0.709048 0.274054 0.968963 O\n0.337840 0.071004 0.860741 O\n0.973034 0.461577 0.888477 O\n0.368693 0.802069 0.145577 O\n0.753721 0.813238 0.881843 O\n0.716125 0.015506 0.477858 O\n0.090617 0.270603 0.764227 O\n0.710710 0.472642 0.556698 O\n0.373364 0.192038 0.949949 O\n0.327384 0.593612 0.145628 O\n0.367369 0.604458 0.944843 O\n0.026966 0.538423 0.111523 O\n0.631307 0.802069 0.645577 O\n0.290952 0.274054 0.468963 O\n0.761053 0.415000 0.674551 O\n0.685204 0.005411 0.647440 O\n0.325661 0.213692 0.587373 O\n0.665366 0.613069 0.284342 O\n0.334679 0.326221 0.834727 O\n0.710710 0.527358 0.943302 O\n0.665366 0.386931 0.215658 O\n0.909383 0.270603 0.264227 O\n0.665321 0.673779 0.165273 O\n0.761053 0.585000 0.825449 O\n0.626636 0.192038 0.449949 O\n0.632631 0.395542 0.055157 O\n0.373364 0.807962 0.550051 O\n0.283875 0.984494 0.522142 O\n0.289290 0.527358 0.443302 O\n0.603478 0.205921 0.248004 O\n0.662160 0.071004 0.360741 O\n0.986096 0.071247 0.677016 O\n0.672616 0.406388 0.854372 O\n0.603478 0.794079 0.251996 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.711603331655081,
"density_atomic": 0.07556348745204725,
"volume": 2117.424769489846,
"volume_molar": 7.969643756611503,
"formula_full": "Na40 Ti10 P20 O90",
"formula_reduced": "Na4TiP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1131.8835123699998,
"energy_per_atom": -7.074271952312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.05351237,
"band_gap": 2.5735,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.122000Z",
"spacegroup": 13
},
{
"id": "mp-1195997",
"created_at": "2022-09-04T14:42:10.594555Z",
"structure_string": "Y4 B12 H120 N24\n1.0\n11.840160 0.000000 0.000000\n0.000000 11.840160 0.000000\n0.000000 0.000000 11.840160\nY B H N\n4 12 120 24\ndirect\n0.500257 0.000257 0.499743 Y\n0.000257 0.499743 0.500257 Y\n0.499743 0.500257 0.000257 Y\n0.999743 0.999743 0.999743 Y\n0.259513 0.759513 0.740487 B\n0.759513 0.740487 0.259513 B\n0.740487 0.259513 0.759513 B\n0.240487 0.240487 0.240487 B\n0.735496 0.235496 0.264504 B\n0.235496 0.264504 0.735496 B\n0.264504 0.735496 0.235496 B\n0.764504 0.764504 0.764504 B\n0.000745 0.500745 0.999255 B\n0.500745 0.999255 0.000745 B\n0.999255 0.000745 0.500745 B\n0.499255 0.499255 0.499255 B\n0.390280 0.309605 0.871402 H\n0.128598 0.890280 0.190395 H\n0.809605 0.628598 0.609720 H\n0.890280 0.190395 0.128598 H\n0.628598 0.609720 0.809605 H\n0.309605 0.871402 0.390280 H\n0.609720 0.809605 0.628598 H\n0.871402 0.390280 0.309605 H\n0.190395 0.128598 0.890280 H\n0.109720 0.690395 0.371402 H\n0.371402 0.109720 0.690395 H\n0.690395 0.371402 0.109720 H\n0.105766 0.800560 0.887398 H\n0.112602 0.605766 0.699440 H\n0.300560 0.612602 0.894234 H\n0.605766 0.699440 0.112602 H\n0.612602 0.894234 0.300560 H\n0.800560 0.887398 0.105766 H\n0.894234 0.300560 0.612602 H\n0.887398 0.105766 0.800560 H\n0.699440 0.112602 0.605766 H\n0.394234 0.199440 0.387398 H\n0.387398 0.394234 0.199440 H\n0.199440 0.387398 0.394234 H\n0.528498 0.293133 0.867212 H\n0.132788 0.028498 0.206867 H\n0.793133 0.632788 0.471502 H\n0.028498 0.206867 0.132788 H\n0.632788 0.471502 0.793133 H\n0.293133 0.867212 0.528498 H\n0.471502 0.793133 0.632788 H\n0.867212 0.528498 0.293133 H\n0.206867 0.132788 0.028498 H\n0.971502 0.706867 0.367212 H\n0.367212 0.971502 0.706867 H\n0.706867 0.367212 0.971502 H\n0.967832 0.785874 0.882485 H\n0.117515 0.467832 0.714126 H\n0.285874 0.617515 0.032168 H\n0.467832 0.714126 0.117515 H\n0.617515 0.032168 0.285874 H\n0.785874 0.882485 0.967832 H\n0.032168 0.285874 0.617515 H\n0.882485 0.967832 0.785874 H\n0.714126 0.117515 0.467832 H\n0.532168 0.214126 0.382485 H\n0.382485 0.532168 0.214126 H\n0.214126 0.382485 0.532168 H\n0.457132 0.245596 0.974074 H\n0.025926 0.957132 0.254404 H\n0.745596 0.525926 0.542868 H\n0.957132 0.254404 0.025926 H\n0.525926 0.542868 0.745596 H\n0.245596 0.974074 0.457132 H\n0.542868 0.745596 0.525926 H\n0.974074 0.457132 0.245596 H\n0.254404 0.025926 0.957132 H\n0.042868 0.754404 0.474074 H\n0.474074 0.042868 0.754404 H\n0.754404 0.474074 0.042868 H\n0.036881 0.740387 0.992073 H\n0.007927 0.536881 0.759613 H\n0.240387 0.507927 0.963119 H\n0.536881 0.759613 0.007927 H\n0.507927 0.963119 0.240387 H\n0.740387 0.992073 0.036881 H\n0.963119 0.240387 0.507927 H\n0.992073 0.036881 0.740387 H\n0.759613 0.007927 0.536881 H\n0.463119 0.259613 0.492073 H\n0.492073 0.463119 0.259613 H\n0.259613 0.492073 0.463119 H\n0.319600 0.819600 0.680400 H\n0.819600 0.680400 0.319600 H\n0.680400 0.319600 0.819600 H\n0.180400 0.180400 0.180400 H\n0.675538 0.175538 0.324462 H\n0.175538 0.324462 0.675538 H\n0.324462 0.675538 0.175538 H\n0.824462 0.824462 0.824462 H\n0.311408 0.671550 0.759618 H\n0.240382 0.811408 0.828450 H\n0.171550 0.740382 0.688592 H\n0.811408 0.828450 0.240382 H\n0.740382 0.688592 0.171550 H\n0.671550 0.759618 0.311408 H\n0.688592 0.171550 0.740382 H\n0.759618 0.311408 0.671550 H\n0.828450 0.240382 0.811408 H\n0.188592 0.328450 0.259618 H\n0.259618 0.188592 0.328450 H\n0.328450 0.259618 0.188592 H\n0.185208 0.175068 0.751302 H\n0.248698 0.685208 0.324932 H\n0.675068 0.748698 0.814792 H\n0.685208 0.324932 0.248698 H\n0.748698 0.814792 0.675068 H\n0.175068 0.751302 0.185208 H\n0.814792 0.675068 0.748698 H\n0.751302 0.185208 0.175068 H\n0.324932 0.248698 0.685208 H\n0.314792 0.824932 0.251302 H\n0.251302 0.314792 0.824932 H\n0.824932 0.251302 0.314792 H\n0.940337 0.440337 0.059663 H\n0.440337 0.059663 0.940337 H\n0.059663 0.940337 0.440337 H\n0.559663 0.559663 0.559663 H\n0.949713 0.521246 0.910535 H\n0.089465 0.449713 0.978754 H\n0.021246 0.589465 0.050287 H\n0.449713 0.978754 0.089465 H\n0.589465 0.050287 0.021246 H\n0.521246 0.910535 0.949713 H\n0.050287 0.021246 0.589465 H\n0.910535 0.949713 0.521246 H\n0.978754 0.089465 0.449713 H\n0.550287 0.478754 0.410535 H\n0.410535 0.550287 0.478754 H\n0.478754 0.410535 0.550287 H\n0.462471 0.313597 0.920628 N\n0.079372 0.962471 0.186403 N\n0.813597 0.579372 0.537529 N\n0.962471 0.186403 0.079372 N\n0.579372 0.537529 0.813597 N\n0.313597 0.920628 0.462471 N\n0.537529 0.813597 0.579372 N\n0.920628 0.462471 0.313597 N\n0.186403 0.079372 0.962471 N\n0.037529 0.686403 0.420628 N\n0.420628 0.037529 0.686403 N\n0.686403 0.420628 0.037529 N\n0.033345 0.807127 0.935905 N\n0.064095 0.533345 0.692873 N\n0.307127 0.564095 0.966655 N\n0.533345 0.692873 0.064095 N\n0.564095 0.966655 0.307127 N\n0.807127 0.935905 0.033345 N\n0.966655 0.307127 0.564095 N\n0.935905 0.033345 0.807127 N\n0.692873 0.064095 0.533345 N\n0.466655 0.192873 0.435905 N\n0.435905 0.466655 0.192873 N\n0.192873 0.435905 0.466655 N\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 0.9428518510779174,
"density_atomic": 0.09639339335265082,
"volume": 1659.864793997316,
"volume_molar": 6.2474621450126495,
"formula_full": "Y4 B12 H120 N24",
"formula_reduced": "YB3(H5N)6",
"formula_anonymous": "AB3C6D30",
"energy": -774.529612,
"energy_per_atom": -4.840810075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -765.865612,
"band_gap": 4.279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0577858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.238000Z",
"spacegroup": 198
}
]
}