HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=104",
"results": [
{
"id": "mp-744482",
"created_at": "2022-09-04T14:42:53.705004Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.184740 0.000000 0.000000\n0.000000 10.643841 0.000000\n0.000000 0.131598 11.226388\nMo H O\n16 64 80\ndirect\n0.260336 0.361124 0.397413 Mo\n0.239664 0.861124 0.897413 Mo\n0.739664 0.638876 0.602587 Mo\n0.760336 0.138876 0.102587 Mo\n0.254088 0.120415 0.135856 Mo\n0.245912 0.620415 0.635856 Mo\n0.745912 0.879585 0.864144 Mo\n0.754088 0.379585 0.364144 Mo\n0.224210 0.408366 0.129515 Mo\n0.275790 0.908366 0.629515 Mo\n0.775790 0.591634 0.870485 Mo\n0.724210 0.091634 0.370485 Mo\n0.269065 0.350071 0.860364 Mo\n0.230935 0.850071 0.360364 Mo\n0.730935 0.649929 0.139636 Mo\n0.769065 0.149929 0.639636 Mo\n0.441100 0.507067 0.386945 H\n0.058900 0.007067 0.886945 H\n0.558900 0.492933 0.613055 H\n0.941100 0.992933 0.113055 H\n0.444465 0.393549 0.483710 H\n0.055535 0.893549 0.983710 H\n0.555535 0.606451 0.516290 H\n0.944465 0.106451 0.016290 H\n0.416476 0.135654 0.222776 H\n0.083524 0.635654 0.722776 H\n0.583524 0.864346 0.777224 H\n0.916476 0.364346 0.277224 H\n0.467700 0.967435 0.132354 H\n0.032300 0.467435 0.632354 H\n0.532300 0.032565 0.867646 H\n0.967700 0.532565 0.367646 H\n0.039000 0.467088 0.136296 H\n0.461000 0.967088 0.636296 H\n0.961000 0.532912 0.863704 H\n0.539000 0.032912 0.363704 H\n0.090982 0.570865 0.221464 H\n0.409018 0.070865 0.721464 H\n0.909018 0.429135 0.778536 H\n0.590982 0.929135 0.278536 H\n0.447441 0.384058 0.969139 H\n0.052559 0.884058 0.469139 H\n0.552559 0.615942 0.030861 H\n0.947441 0.115942 0.530861 H\n0.446235 0.502672 0.882008 H\n0.053765 0.002672 0.382008 H\n0.553765 0.497328 0.117992 H\n0.946235 0.997328 0.617992 H\n0.049063 0.209736 0.386638 H\n0.450937 0.709736 0.886638 H\n0.950937 0.790264 0.613362 H\n0.549063 0.290264 0.113362 H\n0.962153 0.153306 0.313454 H\n0.537847 0.653306 0.813454 H\n0.037847 0.846694 0.686546 H\n0.462153 0.346694 0.186546 H\n0.965350 0.147152 0.801782 H\n0.534650 0.647152 0.301782 H\n0.034650 0.852848 0.198218 H\n0.465350 0.352848 0.698218 H\n0.054005 0.208047 0.860106 H\n0.445995 0.708047 0.360106 H\n0.945995 0.791953 0.139894 H\n0.554005 0.291953 0.639894 H\n0.021939 0.282972 0.113454 H\n0.478061 0.782972 0.613454 H\n0.978061 0.717028 0.886546 H\n0.521939 0.217028 0.386546 H\n0.927794 0.338276 0.055981 H\n0.572206 0.838276 0.555981 H\n0.072206 0.661724 0.944019 H\n0.427794 0.161724 0.444019 H\n0.045577 0.605002 0.440249 H\n0.454423 0.105002 0.940249 H\n0.954423 0.394998 0.559751 H\n0.545577 0.894998 0.059751 H\n0.933353 0.742530 0.374902 H\n0.566647 0.242530 0.874902 H\n0.066647 0.257470 0.625098 H\n0.433353 0.757470 0.125098 H\n0.255819 0.514264 0.511450 O\n0.244181 0.014264 0.011450 O\n0.744181 0.485736 0.488550 O\n0.755819 0.985736 0.988550 O\n0.296520 0.275161 0.245705 O\n0.203480 0.775161 0.745705 O\n0.703480 0.724839 0.754295 O\n0.796520 0.224839 0.254295 O\n0.305207 0.246896 0.492572 O\n0.194793 0.746896 0.992572 O\n0.694793 0.753104 0.507428 O\n0.805207 0.253104 0.007428 O\n0.261021 0.498460 0.261809 O\n0.238979 0.998460 0.761809 O\n0.738979 0.501540 0.738191 O\n0.761021 0.001540 0.238191 O\n0.219748 0.013169 0.254422 O\n0.280252 0.513169 0.754422 O\n0.780252 0.986831 0.745578 O\n0.719748 0.486831 0.245578 O\n0.298160 0.270472 0.012502 O\n0.201840 0.770472 0.512502 O\n0.701840 0.729528 0.987498 O\n0.798160 0.229528 0.487498 O\n0.181893 0.750144 0.257731 O\n0.318107 0.250144 0.757731 O\n0.818107 0.249856 0.742269 O\n0.681893 0.749856 0.242269 O\n0.246557 0.494671 0.995080 O\n0.253443 0.994671 0.495080 O\n0.753443 0.505329 0.004920 O\n0.746557 0.005329 0.504920 O\n0.138443 0.333881 0.393249 O\n0.361557 0.833881 0.893249 O\n0.861557 0.666119 0.606751 O\n0.638443 0.166119 0.106751 O\n0.150166 0.233632 0.130232 O\n0.349834 0.733632 0.630232 O\n0.849834 0.766368 0.869768 O\n0.650166 0.266368 0.369768 O\n0.408176 0.670435 0.117764 O\n0.091824 0.170435 0.617764 O\n0.591824 0.329565 0.882236 O\n0.908176 0.829565 0.382236 O\n0.147377 0.323579 0.850009 O\n0.352623 0.823579 0.350009 O\n0.852623 0.676421 0.149991 O\n0.647377 0.176421 0.649991 O\n0.417641 0.419806 0.405649 O\n0.082359 0.919806 0.905649 O\n0.582359 0.580194 0.594351 O\n0.917641 0.080194 0.094351 O\n0.390297 0.093116 0.152062 O\n0.109703 0.593116 0.652062 O\n0.609703 0.906884 0.847938 O\n0.890297 0.406884 0.347938 O\n0.097629 0.519481 0.148274 O\n0.402371 0.019481 0.648274 O\n0.902371 0.480519 0.851726 O\n0.597629 0.980519 0.351726 O\n0.424176 0.413122 0.889869 O\n0.075824 0.913122 0.389869 O\n0.575824 0.586878 0.110131 O\n0.924176 0.086878 0.610131 O\n0.002845 0.139843 0.382466 O\n0.497155 0.639843 0.882466 O\n0.997155 0.860157 0.617534 O\n0.502845 0.360157 0.117534 O\n0.004382 0.143784 0.874093 O\n0.495618 0.643784 0.374093 O\n0.995618 0.856216 0.125907 O\n0.504382 0.356216 0.625907 O\n0.973631 0.349588 0.120461 O\n0.526369 0.849588 0.620461 O\n0.026369 0.650412 0.879539 O\n0.473631 0.150412 0.379539 O\n0.010674 0.605842 0.364971 O\n0.489326 0.105842 0.864971 O\n0.989326 0.394158 0.635029 O\n0.510674 0.894158 0.135029 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.821021514811585,
"density_atomic": 0.09439743128226634,
"volume": 1694.9613758193213,
"volume_molar": 6.3795599924670086,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1009.78225573,
"energy_per_atom": -6.3111390983125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.59025573,
"band_gap": 0.963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9920458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.135000Z",
"spacegroup": 14
},
{
"id": "mp-1199394",
"created_at": "2022-09-04T14:45:25.226501Z",
"structure_string": "Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 0.309556 H\n0.988447 0.259980 0.809556 H\n0.183948 0.689242 0.254941 H\n0.873191 0.310758 0.754941 H\n0.405392 0.175287 0.107039 H\n0.580679 0.824713 0.607039 H\n0.594345 0.108166 0.130343 H\n0.702511 0.891834 0.630343 H\n0.430443 0.190826 0.172958 H\n0.621269 0.809174 0.672958 H\n0.220092 0.588759 0.163437 H\n0.808852 0.411241 0.663437 H\n0.214015 0.606595 0.096153 H\n0.820610 0.393405 0.596153 H\n0.172276 0.474961 0.126741 H\n0.647237 0.525039 0.626741 H\n0.445996 0.325392 0.029965 H\n0.771389 0.674608 0.529965 H\n0.462482 0.488532 0.032381 H\n0.951014 0.511468 0.532381 H\n0.628876 0.314451 0.038446 H\n0.943327 0.685549 0.538446 H\n0.289383 0.822190 0.186045 H\n0.111573 0.177810 0.686045 H\n0.415957 0.790324 0.236728 H\n0.206281 0.209676 0.736728 H\n0.387181 0.928115 0.190533 H\n0.315296 0.071885 0.690533 H\n0.497422 0.850065 0.079825 H\n0.347487 0.149935 0.579825 H\n0.582201 0.666168 0.057689 H\n0.248368 0.333832 0.557689 H\n0.385427 0.756993 0.079969 H\n0.142420 0.243007 0.579969 H\n0.711832 0.821945 0.154699 H\n0.533777 0.178055 0.654699 H\n0.786684 0.677637 0.200154 H\n0.464320 0.322363 0.700154 H\n0.832746 0.639087 0.134198 H\n0.471833 0.360913 0.634198 H\n0.021930 0.305217 0.055915 H\n0.327147 0.694783 0.555915 H\n0.837089 0.337266 0.037955 H\n0.174355 0.662734 0.537955 H\n0.859000 0.480162 0.066489 H\n0.339162 0.519838 0.566489 H\n0.957498 0.026584 0.157051 H\n0.984082 0.973416 0.657051 H\n0.845952 0.074370 0.101553 H\n0.920321 0.925630 0.601553 H\n0.040410 0.040945 0.097355 H\n0.081354 0.959055 0.597355 H\n0.139782 0.249194 0.149978 H\n0.388976 0.750806 0.649978 H\n0.999499 0.404939 0.184296 H\n0.404438 0.595061 0.684296 H\n0.049809 0.224858 0.206453 H\n0.274667 0.775142 0.706453 H\n0.003591 0.249811 0.456125 H\n0.253403 0.750189 0.956125 H\n0.914988 0.304004 0.396472 H\n0.218992 0.695996 0.896472 H\n0.812525 0.397151 0.452948 H\n0.209676 0.602849 0.952948 H\n0.069705 0.975229 0.481007 H\n0.044934 0.024771 0.981007 H\n0.959622 0.883930 0.470261 H\n0.843553 0.116070 0.970261 H\n0.056476 0.922774 0.418252 H\n0.979250 0.077226 0.918252 H\n0.641846 0.144673 0.520149 H\n0.786519 0.855327 0.020149 H\n0.800052 0.162748 0.542290 H\n0.962801 0.837252 0.042290 H\n0.638637 0.317724 0.517366 H\n0.956361 0.682276 0.017366 H\n0.757125 0.698866 0.413417 H\n0.455991 0.301134 0.913417 H\n0.783595 0.747955 0.350258 H\n0.531550 0.252045 0.850258 H\n0.876253 0.782463 0.401017 H\n0.658716 0.217537 0.901017 H\n0.473609 0.888535 0.470140 H\n0.362144 0.111465 0.970140 H\n0.600223 0.946141 0.496076 H\n0.546364 0.053859 0.996076 H\n0.413199 0.078698 0.476692 H\n0.491897 0.921302 0.976692 H\n0.324391 0.066878 0.364520 H\n0.391268 0.933122 0.864520 H\n0.468703 0.957302 0.318040 H\n0.426005 0.042698 0.818040 H\n0.420348 0.872696 0.370097 H\n0.293044 0.127304 0.870097 H\n0.696657 0.502241 0.290739 C\n0.198898 0.497759 0.790739 C\n0.960341 0.108353 0.299455 C\n0.068694 0.891647 0.799455 C\n0.732276 0.010813 0.259879 C\n0.743089 0.989187 0.759879 C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9017618072010337,
"density_atomic": 0.08404301509649902,
"volume": 2355.9364186619728,
"volume_molar": 7.165545825652874,
"formula_full": "Si22 H132 C44",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1009.78213804,
"energy_per_atom": -5.099909788080808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1009.78213804,
"band_gap": 3.6241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.114000Z",
"spacegroup": 9
},
{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zn",
"density": 4.38616560011278,
"density_atomic": 0.0822466527591464,
"volume": 1896.733724311373,
"volume_molar": 7.322049661565463,
"formula_full": "Zn28 Cd8 P24 O96",
"formula_reduced": "Zn7Cd2(PO4)6",
"formula_anonymous": "A2B6C7D24",
"energy": -1009.74725987,
"energy_per_atom": -6.472738845320513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.79525987,
"band_gap": 3.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.055000Z",
"spacegroup": 1
},
{
"id": "mp-1099665",
"created_at": "2022-09-04T14:47:15.391283Z",
"structure_string": "Sr16 Ca16 Fe8 Co24 O80\n1.0\n-0.013638 -0.005172 10.787133\n11.237521 -0.001924 -0.014183\n-5.614441 15.635666 -5.393327\nSr Ca Fe Co O\n16 16 8 24 80\ndirect\n0.303999 0.565973 0.609251 Sr\n0.806617 0.062190 0.608888 Sr\n0.809732 0.560078 0.610428 Sr\n0.192884 0.438961 0.382358 Sr\n0.202186 0.437762 0.895715 Sr\n0.693802 0.431396 0.383554 Sr\n0.695601 0.931988 0.382200 Sr\n0.699304 0.941896 0.893604 Sr\n0.054164 0.293968 0.609983 Sr\n0.061951 0.797540 0.609406 Sr\n0.558578 0.296571 0.610767 Sr\n0.554529 0.798752 0.610311 Sr\n0.444332 0.202194 0.383456 Sr\n0.452848 0.205745 0.893166 Sr\n0.940964 0.199051 0.384489 Sr\n0.945510 0.202120 0.894203 Sr\n0.301277 0.067711 0.107225 Ca\n0.303524 0.065401 0.607247 Ca\n0.309335 0.565541 0.111336 Ca\n0.804986 0.069837 0.109016 Ca\n0.803482 0.566582 0.111072 Ca\n0.192884 0.928852 0.387881 Ca\n0.196014 0.932118 0.897136 Ca\n0.696380 0.433198 0.898035 Ca\n0.054757 0.289115 0.108402 Ca\n0.056350 0.792498 0.109859 Ca\n0.551891 0.296004 0.107525 Ca\n0.552502 0.788892 0.107608 Ca\n0.440047 0.702430 0.385825 Ca\n0.443010 0.712848 0.895691 Ca\n0.951609 0.705421 0.387519 Ca\n0.950196 0.715654 0.897408 Ca\n0.115103 0.090855 0.756746 Fe\n0.109227 0.596140 0.754427 Fe\n0.609715 0.593487 0.755999 Fe\n0.360561 0.411331 0.752472 Fe\n0.352234 0.904253 0.246435 Fe\n0.358944 0.910868 0.754844 Fe\n0.857818 0.415354 0.759148 Fe\n0.861437 0.907467 0.751627 Fe\n0.009206 0.001924 0.006344 Co\n0.003940 0.997338 0.496049 Co\n0.005660 0.499950 0.004595 Co\n0.001477 0.498702 0.495936 Co\n0.508941 0.004140 0.006134 Co\n0.499242 0.994547 0.492391 Co\n0.508389 0.503099 0.004037 Co\n0.504972 0.501599 0.501051 Co\n0.256745 0.251258 0.004138 Co\n0.251965 0.247684 0.496940 Co\n0.259665 0.752420 0.007217 Co\n0.254716 0.750751 0.497561 Co\n0.761105 0.258299 0.013645 Co\n0.751731 0.247362 0.498443 Co\n0.758376 0.751303 0.002592 Co\n0.753036 0.745477 0.495328 Co\n0.106561 0.089372 0.247002 Co\n0.105588 0.595417 0.243347 Co\n0.604785 0.087672 0.241750 Co\n0.605222 0.098134 0.748501 Co\n0.608369 0.593287 0.246993 Co\n0.353410 0.406819 0.242199 Co\n0.856402 0.409615 0.246589 Co\n0.859372 0.899580 0.243245 Co\n0.119093 0.111102 0.489349 O\n0.128640 0.119858 0.994510 O\n0.118865 0.624284 0.484088 O\n0.131057 0.632482 0.992297 O\n0.617031 0.113848 0.490501 O\n0.629755 0.132847 0.998187 O\n0.615259 0.612050 0.487341 O\n0.631495 0.629560 0.991087 O\n0.132634 0.388441 0.017070 O\n0.135909 0.368644 0.503864 O\n0.137197 0.883322 0.018816 O\n0.140007 0.878708 0.504718 O\n0.640735 0.387915 0.017839 O\n0.631825 0.370498 0.504346 O\n0.631545 0.888259 0.016919 O\n0.634968 0.864268 0.501417 O\n0.362935 0.123016 0.487400 O\n0.378429 0.110144 0.994701 O\n0.370762 0.624352 0.484674 O\n0.381486 0.621821 0.992093 O\n0.869114 0.120665 0.490850 O\n0.877716 0.119747 0.998200 O\n0.869497 0.625887 0.488397 O\n0.882302 0.611940 0.990629 O\n0.388034 0.385103 0.018244 O\n0.385013 0.387069 0.503618 O\n0.381804 0.877004 0.016474 O\n0.384041 0.885660 0.504022 O\n0.883094 0.382006 0.016966 O\n0.880410 0.377229 0.505430 O\n0.885071 0.877286 0.015585 O\n0.890235 0.882386 0.503053 O\n0.095369 0.105015 0.145582 O\n0.096298 0.092490 0.645798 O\n0.086863 0.603819 0.137619 O\n0.080025 0.594375 0.642218 O\n0.586876 0.107619 0.140108 O\n0.578892 0.089442 0.639026 O\n0.589872 0.606951 0.143136 O\n0.581517 0.591027 0.642251 O\n0.432415 0.400086 0.347708 O\n0.449401 0.402549 0.860937 O\n0.440545 0.898048 0.357186 O\n0.448750 0.902267 0.864674 O\n0.932045 0.404945 0.353426 O\n0.948185 0.402633 0.865843 O\n0.941542 0.898792 0.352527 O\n0.951781 0.897749 0.860615 O\n0.332045 0.290802 0.136683 O\n0.333744 0.292682 0.641275 O\n0.339787 0.780265 0.141372 O\n0.332777 0.795903 0.644975 O\n0.846454 0.290083 0.145245 O\n0.832105 0.300351 0.648207 O\n0.842937 0.783324 0.139037 O\n0.831312 0.795501 0.639091 O\n0.184485 0.200649 0.354739 O\n0.195069 0.206033 0.868384 O\n0.192446 0.706103 0.348860 O\n0.204497 0.714728 0.861390 O\n0.681776 0.192490 0.350572 O\n0.683655 0.210616 0.853985 O\n0.697162 0.696925 0.355813 O\n0.707675 0.711544 0.862892 O\n0.422234 0.055922 0.238648 O\n0.422447 0.065087 0.745687 O\n0.427306 0.568916 0.247579 O\n0.431308 0.574804 0.758770 O\n0.924153 0.057063 0.239234 O\n0.935180 0.064741 0.751882 O\n0.926711 0.570037 0.247309 O\n0.932986 0.574501 0.761883 O\n0.172780 0.434391 0.237760 O\n0.182408 0.438113 0.753033 O\n0.173625 0.927376 0.248051 O\n0.182556 0.933907 0.761607 O\n0.673087 0.430574 0.238743 O\n0.678371 0.436521 0.761136 O\n0.677764 0.928526 0.237619 O\n0.685663 0.942521 0.752906 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.543009977832121,
"density_atomic": 0.07599218184640459,
"volume": 1894.9317745745586,
"volume_molar": 7.924684636864292,
"formula_full": "Sr16 Ca16 Fe8 Co24 O80",
"formula_reduced": "Sr2Ca2FeCo3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1009.71337088,
"energy_per_atom": -7.0118984088888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -897.39337088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 118.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.695000Z",
"spacegroup": 1
},
{
"id": "mp-685308",
"created_at": "2022-09-04T14:41:47.622535Z",
"structure_string": "K6 W30 O78\n1.0\n7.499561 0.007925 -0.003825\n-3.742918 6.508786 -0.011377\n-0.021511 -0.078637 39.214222\nK W O\n6 30 78\ndirect\n0.000034 0.995309 0.188890 K\n0.999631 0.999725 0.313795 K\n0.998480 0.996398 0.582629 K\n0.000124 0.998694 0.697911 K\n0.000256 0.000704 0.804094 K\n0.999483 0.999858 0.916328 K\n0.997298 0.498710 0.136592 W\n0.999651 0.501407 0.345492 W\n0.997298 0.496019 0.536781 W\n0.999591 0.500141 0.753024 W\n-0.000262 0.501198 0.944876 W\n0.496051 0.004906 0.050760 W\n0.500477 0.999652 0.251516 W\n0.496305 0.005032 0.450768 W\n0.500241 0.999244 0.650889 W\n0.499819 0.001139 0.850679 W\n0.500773 0.995237 0.150175 W\n0.500064 0.000924 0.350625 W\n0.498592 0.996113 0.550080 W\n0.499961 0.998937 0.750822 W\n0.500098 0.000799 0.950222 W\n0.496217 0.493473 0.152812 W\n0.499165 0.500287 0.347207 W\n0.497935 0.496109 0.554806 W\n0.499089 0.498496 0.751445 W\n0.499448 0.500353 0.946273 W\n0.505500 0.509526 0.044949 W\n0.501295 0.500002 0.250484 W\n0.505823 0.510045 0.446025 W\n0.500834 0.499670 0.653581 W\n0.501205 0.501746 0.848915 W\n0.002109 0.499151 0.062348 W\n0.000871 0.498828 0.254273 W\n0.002241 0.499883 0.462075 W\n0.000592 0.498913 0.650525 W\n0.000556 0.499758 0.851018 W\n0.211694 0.789201 0.147154 O\n0.203098 0.784268 0.348352 O\n0.188272 0.770266 0.548067 O\n0.212902 0.797493 0.750364 O\n0.201948 0.783052 0.947540 O\n0.205987 0.777475 0.053293 O\n0.217318 0.796974 0.249262 O\n0.206811 0.778320 0.454022 O\n0.201383 0.781242 0.651075 O\n0.213935 0.797098 0.849398 O\n0.239372 0.438601 0.060622 O\n0.202877 0.417107 0.250332 O\n0.238389 0.439372 0.461369 O\n0.215725 0.415908 0.649892 O\n0.208054 0.420859 0.849874 O\n0.497798 0.999277 0.099357 O\n0.500345 0.001139 0.299306 O\n0.497714 0.999484 0.500779 O\n0.501903 0.996363 0.197950 O\n0.499860 0.000153 0.701134 O\n0.498484 0.003646 0.403451 O\n0.500159 0.995175 0.598217 O\n0.500952 0.001269 0.899015 O\n0.499499 0.999482 0.799807 O\n0.227548 0.427555 0.140440 O\n0.216572 0.420600 0.349337 O\n0.228843 0.430414 0.541064 O\n0.200162 0.416223 0.750857 O\n0.216434 0.419451 0.946300 O\n0.576665 0.781207 0.147917 O\n0.573375 0.788431 0.350762 O\n0.585785 0.779707 0.548607 O\n0.578169 0.785839 0.750247 O\n0.574581 0.788084 0.949741 O\n0.576995 0.789730 0.050339 O\n0.577578 0.785898 0.248821 O\n0.577103 0.791531 0.451648 O\n0.576471 0.787183 0.650319 O\n0.578721 0.787831 0.849459 O\n0.499124 0.500331 0.998848 O\n0.506455 0.503087 0.198574 O\n0.498531 0.499119 0.300447 O\n0.505181 0.502984 0.600770 O\n0.497970 0.497248 0.700059 O\n0.499418 0.501166 0.400704 O\n0.500859 0.500557 0.801344 O\n0.500131 0.501598 0.898399 O\n0.418398 0.209527 0.149245 O\n0.425397 0.213302 0.350507 O\n0.409633 0.211557 0.550046 O\n0.420628 0.212377 0.750412 O\n0.424570 0.213657 0.949250 O\n0.427369 0.220462 0.051440 O\n0.424170 0.213092 0.248114 O\n0.428689 0.220601 0.452640 O\n0.425548 0.211743 0.649458 O\n0.422203 0.213928 0.849408 O\n0.798987 0.581085 0.251279 O\n0.769429 0.568523 0.059050 O\n0.771187 0.570032 0.459965 O\n0.786097 0.582740 0.650941 O\n0.793086 0.579336 0.850305 O\n0.497846 0.003140 0.002629 O\n0.763374 0.563676 0.138265 O\n0.782359 0.581913 0.349415 O\n0.763644 0.558847 0.539377 O\n0.798722 0.583558 0.750954 O\n0.782786 0.582497 0.946521 O\n0.785863 0.205936 0.147024 O\n0.796318 0.218729 0.348858 O\n0.807600 0.222174 0.548342 O\n0.786179 0.202345 0.750826 O\n0.797746 0.219555 0.948143 O\n0.794005 0.224453 0.054031 O\n0.783994 0.200905 0.249498 O\n0.793863 0.225191 0.454764 O\n0.799629 0.216936 0.651509 O\n0.786685 0.202804 0.849470 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 6.066884325614013,
"density_atomic": 0.059520076389725604,
"volume": 1915.3201224667573,
"volume_molar": 10.11783103329408,
"formula_full": "K6 W30 O78",
"formula_reduced": "KW5O13",
"formula_anonymous": "AB5C13",
"energy": -1009.6999047,
"energy_per_atom": -8.857016707894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -822.9739047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0879533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.176000Z",
"spacegroup": 1
},
{
"id": "mp-684024",
"created_at": "2022-09-04T14:45:59.001514Z",
"structure_string": "Li64 Si32 N64\n1.0\n9.955027 0.000000 0.000000\n0.000000 9.967009 0.000000\n0.000000 0.000000 15.084372\nLi Si N\n64 32 64\ndirect\n0.399150 0.847816 0.622468 Li\n0.291715 0.027703 0.875457 Li\n0.638066 0.704321 0.121340 Li\n0.957552 0.619240 0.873575 Li\n0.396860 0.938769 0.478652 Li\n0.671579 0.162132 0.227801 Li\n0.208285 0.972297 0.375457 Li\n0.808667 0.394075 0.284243 Li\n0.363980 0.422089 0.537423 Li\n0.708285 0.972297 0.124543 Li\n0.636020 0.577911 0.462577 Li\n0.138066 0.704321 0.378660 Li\n0.138066 0.795679 0.878660 Li\n0.708285 0.527703 0.624543 Li\n0.603140 0.438769 0.021348 Li\n0.828421 0.662132 0.227801 Li\n0.328421 0.662132 0.272199 Li\n0.863980 0.422089 0.962577 Li\n0.042448 0.380760 0.126425 Li\n0.691333 0.894075 0.284243 Li\n0.136020 0.922089 0.537423 Li\n0.828421 0.837868 0.727801 Li\n0.171579 0.162132 0.272199 Li\n0.603140 0.061231 0.521348 Li\n0.808667 0.105925 0.784243 Li\n0.191333 0.605925 0.715757 Li\n0.638066 0.795679 0.621340 Li\n0.899150 0.847816 0.877532 Li\n0.291715 0.472297 0.375457 Li\n0.600850 0.347816 0.877532 Li\n0.042448 0.119240 0.626425 Li\n0.208285 0.527703 0.875457 Li\n0.328421 0.837868 0.772199 Li\n0.457552 0.880760 0.126425 Li\n0.100850 0.347816 0.622468 Li\n0.308667 0.105925 0.715757 Li\n0.103140 0.438769 0.478652 Li\n0.399150 0.652184 0.122468 Li\n0.363980 0.077911 0.037423 Li\n0.671579 0.337868 0.727801 Li\n0.396860 0.561231 0.978652 Li\n0.136020 0.577911 0.037423 Li\n0.361934 0.204321 0.378660 Li\n0.191333 0.894075 0.215757 Li\n0.457552 0.619240 0.626425 Li\n0.636020 0.922089 0.962577 Li\n0.861934 0.204321 0.121340 Li\n0.542448 0.119240 0.873575 Li\n0.100850 0.152184 0.122468 Li\n0.957552 0.880760 0.373575 Li\n0.791715 0.027703 0.624543 Li\n0.691333 0.605925 0.784243 Li\n0.861934 0.295679 0.621340 Li\n0.896860 0.561231 0.521348 Li\n0.791715 0.472297 0.124543 Li\n0.171579 0.337868 0.772199 Li\n0.103140 0.061231 0.978652 Li\n0.308667 0.394075 0.215757 Li\n0.542448 0.380760 0.373575 Li\n0.361934 0.295679 0.878660 Li\n0.863980 0.077911 0.462577 Li\n0.600850 0.152184 0.377532 Li\n0.896860 0.938769 0.021348 Li\n0.899150 0.652184 0.377532 Li\n0.858379 0.167172 0.943426 Si\n0.858379 0.332828 0.443426 Si\n0.433599 0.604763 0.813353 Si\n0.566401 0.395237 0.186647 Si\n0.566401 0.104763 0.686647 Si\n0.391207 0.680696 0.442678 Si\n0.066401 0.395237 0.313353 Si\n0.891207 0.819304 0.557322 Si\n0.066401 0.104763 0.813353 Si\n0.413764 0.143979 0.199568 Si\n0.608793 0.180696 0.057322 Si\n0.586236 0.643979 0.300432 Si\n0.913764 0.143979 0.300432 Si\n0.086236 0.856021 0.699568 Si\n0.108793 0.319304 0.942678 Si\n0.933599 0.604763 0.686647 Si\n0.913764 0.356021 0.800432 Si\n0.433599 0.895237 0.313353 Si\n0.891207 0.680696 0.057322 Si\n0.586236 0.856021 0.800432 Si\n0.933599 0.895237 0.186647 Si\n0.086236 0.643979 0.199568 Si\n0.358379 0.167172 0.556574 Si\n0.358379 0.332828 0.056574 Si\n0.413764 0.356021 0.699568 Si\n0.608793 0.319304 0.557322 Si\n0.141621 0.667172 0.556574 Si\n0.641621 0.832828 0.443426 Si\n0.391207 0.819304 0.942678 Si\n0.108793 0.180696 0.442678 Si\n0.141621 0.832828 0.056574 Si\n0.641621 0.667172 0.943426 Si\n0.162345 0.975021 0.767515 N\n0.662345 0.524979 0.232485 N\n0.289309 0.281363 0.632486 N\n0.442975 0.040870 0.615116 N\n0.210691 0.781363 0.632486 N\n0.710691 0.718637 0.367514 N\n0.031351 0.433569 0.869921 N\n0.493390 0.274813 0.261907 N\n0.057025 0.959130 0.115116 N\n0.942975 0.459130 0.384884 N\n0.662345 0.975021 0.732485 N\n0.263291 0.588631 0.492411 N\n0.942975 0.040870 0.884884 N\n0.337655 0.475021 0.767515 N\n0.968649 0.933569 0.630079 N\n0.993390 0.274813 0.238093 N\n0.516365 0.750113 0.012785 N\n0.263291 0.911369 0.992411 N\n0.289309 0.218637 0.132486 N\n0.983635 0.249887 0.512785 N\n0.483635 0.250113 0.487215 N\n0.557025 0.540870 0.884884 N\n0.315763 0.806597 0.378054 N\n0.837655 0.475021 0.732485 N\n0.684237 0.306597 0.121946 N\n0.493390 0.225187 0.761907 N\n0.983635 0.250113 0.012785 N\n0.710691 0.781363 0.867514 N\n0.057025 0.540870 0.615116 N\n0.468649 0.933569 0.869921 N\n0.557025 0.959130 0.384884 N\n0.016365 0.749887 0.987215 N\n0.483635 0.249887 0.987215 N\n0.815763 0.693403 0.621946 N\n0.789309 0.281363 0.867514 N\n0.736709 0.088631 0.007589 N\n0.468649 0.566431 0.369921 N\n0.315763 0.693403 0.878054 N\n0.184237 0.306597 0.378054 N\n0.016365 0.750113 0.487215 N\n0.531351 0.066431 0.130079 N\n0.006610 0.725187 0.761907 N\n0.531351 0.433569 0.630079 N\n0.993390 0.225187 0.738093 N\n0.337655 0.024979 0.267515 N\n0.162345 0.524979 0.267515 N\n0.210691 0.718637 0.132486 N\n0.236709 0.088631 0.492411 N\n0.763291 0.588631 0.007589 N\n0.763291 0.911369 0.507589 N\n0.506610 0.774813 0.238093 N\n0.789309 0.218637 0.367514 N\n0.968649 0.566431 0.130079 N\n0.031351 0.066431 0.369921 N\n0.516365 0.749887 0.512785 N\n0.506610 0.725187 0.738093 N\n0.236709 0.411369 0.992411 N\n0.736709 0.411369 0.507589 N\n0.184237 0.193403 0.878054 N\n0.837655 0.024979 0.232485 N\n0.006610 0.774813 0.261907 N\n0.815763 0.806597 0.121946 N\n0.442975 0.459130 0.115116 N\n0.684237 0.193403 0.621946 N\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.4845290124560155,
"density_atomic": 0.10690190780973471,
"volume": 1496.6992009606593,
"volume_molar": 5.633333289727886,
"formula_full": "Li64 Si32 N64",
"formula_reduced": "Li2SiN2",
"formula_anonymous": "AB2C2",
"energy": -1008.7987751,
"energy_per_atom": -6.304992344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.6947751,
"band_gap": 3.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.015000Z",
"spacegroup": 61
},
{
"id": "mp-559573",
"created_at": "2022-09-04T14:46:25.875902Z",
"structure_string": "U16 Ag16 I16 O96\n1.0\n8.113036 0.000000 0.000000\n0.000000 15.368077 0.000000\n0.000000 3.452965 18.386158\nU Ag I O\n16 16 16 96\ndirect\n0.263449 0.410082 0.121955 U\n0.466510 0.995554 0.781342 U\n0.236426 0.126880 0.909658 U\n0.995234 0.006412 0.218924 U\n0.504766 0.506412 0.718924 U\n0.495234 0.493588 0.281076 U\n0.966510 0.504446 0.718658 U\n0.263574 0.626880 0.409658 U\n0.736551 0.589918 0.878045 U\n0.236551 0.910082 0.621955 U\n0.763449 0.089918 0.378045 U\n0.533490 0.004446 0.218658 U\n0.736426 0.373120 0.590342 U\n0.033490 0.495554 0.281342 U\n0.004766 0.993588 0.781076 U\n0.763574 0.873120 0.090342 U\n0.518182 0.743992 0.255061 Ag\n0.237171 0.671563 0.589569 Ag\n0.271320 0.315959 0.403217 Ag\n0.018182 0.756008 0.244939 Ag\n0.018100 0.248768 0.256869 Ag\n0.481818 0.256008 0.744939 Ag\n0.981818 0.243992 0.755061 Ag\n0.737171 0.828437 0.910431 Ag\n0.262829 0.171563 0.089569 Ag\n0.762829 0.328437 0.410431 Ag\n0.728680 0.684041 0.596783 Ag\n0.981900 0.751232 0.743131 Ag\n0.771320 0.184041 0.096783 Ag\n0.518100 0.251232 0.243131 Ag\n0.481900 0.748768 0.756869 Ag\n0.228680 0.815959 0.903217 Ag\n0.528540 0.321715 0.956908 I\n0.265883 0.082317 0.355488 I\n0.767506 0.607100 0.396489 I\n0.461514 0.851348 0.442240 I\n0.232494 0.392900 0.603511 I\n0.765883 0.417683 0.144512 I\n0.234117 0.582317 0.855488 I\n0.028540 0.178285 0.543092 I\n0.038486 0.351348 0.942240 I\n0.971460 0.821715 0.456908 I\n0.734117 0.917683 0.644512 I\n0.471460 0.678285 0.043092 I\n0.267506 0.892900 0.103511 I\n0.732494 0.107100 0.896489 I\n0.538486 0.148652 0.557760 I\n0.961514 0.648652 0.057760 I\n0.494407 0.078230 0.886150 O\n0.008142 0.098841 0.715280 O\n0.945913 0.618162 0.967788 O\n0.997144 0.555738 0.843755 O\n0.252014 0.218295 0.829781 O\n0.505593 0.921770 0.113850 O\n0.054087 0.381838 0.032212 O\n0.291255 0.525429 0.072035 O\n0.079192 0.231274 0.968855 O\n0.534509 0.894396 0.279197 O\n0.215067 0.284767 0.662975 O\n0.247986 0.718295 0.329781 O\n0.473690 0.399377 0.623308 O\n0.432959 0.210165 0.976039 O\n0.237092 0.951164 0.728965 O\n0.787964 0.297473 0.178687 O\n0.047815 0.859896 0.537988 O\n0.526115 0.411812 0.170912 O\n0.262908 0.451164 0.228965 O\n0.547815 0.640104 0.962012 O\n0.005593 0.578230 0.386150 O\n0.002856 0.444262 0.156245 O\n0.761815 0.526085 0.331954 O\n0.522357 0.119152 0.160025 O\n0.278289 0.548420 0.497715 O\n0.732778 0.474791 0.662637 O\n0.508142 0.401159 0.784720 O\n0.007227 0.115665 0.152566 O\n0.022357 0.380848 0.339975 O\n0.920808 0.768726 0.031145 O\n0.973690 0.100623 0.876692 O\n0.579192 0.268726 0.531145 O\n0.034509 0.605604 0.220803 O\n0.261815 0.973915 0.168046 O\n0.738185 0.026085 0.831954 O\n0.262584 0.789830 0.664093 O\n0.265898 0.716118 0.008386 O\n0.026310 0.899377 0.123308 O\n0.762908 0.048836 0.271035 O\n0.473885 0.588188 0.829088 O\n0.260448 0.891690 0.406026 O\n0.767222 0.974791 0.162637 O\n0.452185 0.359896 0.037988 O\n0.734751 0.958288 0.732783 O\n0.965491 0.394396 0.779197 O\n0.232778 0.025209 0.837363 O\n0.284933 0.784767 0.162975 O\n0.287964 0.202527 0.321313 O\n0.445913 0.881838 0.532212 O\n0.265249 0.041712 0.267217 O\n0.752014 0.281705 0.670219 O\n0.734102 0.283882 0.991614 O\n0.739552 0.108310 0.593974 O\n0.760448 0.608310 0.093974 O\n0.765249 0.458288 0.232783 O\n0.067041 0.710165 0.476039 O\n0.791255 0.974571 0.427965 O\n0.762584 0.710170 0.835907 O\n0.784933 0.715233 0.337025 O\n0.526310 0.600623 0.376692 O\n0.208745 0.025429 0.572035 O\n0.238185 0.473915 0.668046 O\n0.212036 0.702527 0.821313 O\n0.994407 0.421770 0.613850 O\n0.708745 0.474571 0.927965 O\n0.737416 0.210170 0.335907 O\n0.721711 0.451580 0.502285 O\n0.497144 0.944262 0.656245 O\n0.992773 0.884335 0.847434 O\n0.491858 0.598841 0.215280 O\n0.712036 0.797473 0.678687 O\n0.420808 0.731274 0.468855 O\n0.973885 0.911812 0.670912 O\n0.465491 0.105604 0.720803 O\n0.239552 0.391690 0.906026 O\n0.507227 0.384335 0.347434 O\n0.477643 0.880848 0.839975 O\n0.026115 0.088188 0.329088 O\n0.237416 0.289830 0.164093 O\n0.234751 0.541712 0.767217 O\n0.502856 0.055738 0.343755 O\n0.932959 0.289835 0.523961 O\n0.778289 0.951580 0.002285 O\n0.267222 0.525209 0.337363 O\n0.234102 0.216118 0.508386 O\n0.554087 0.118162 0.467788 O\n0.492773 0.615665 0.652566 O\n0.977643 0.619152 0.660025 O\n0.765898 0.783882 0.491614 O\n0.567041 0.789835 0.023961 O\n0.715067 0.215233 0.837025 O\n0.221711 0.048420 0.997715 O\n0.747986 0.781705 0.170219 O\n0.737092 0.548836 0.771035 O\n0.952185 0.140104 0.462012 O\n0.991858 0.901159 0.284720 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"U",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-U",
"density": 6.592242984652206,
"density_atomic": 0.06281575344602248,
"volume": 2292.418574963668,
"volume_molar": 9.586991207826264,
"formula_full": "U16 Ag16 I16 O96",
"formula_reduced": "UAgIO6",
"formula_anonymous": "ABCD6",
"energy": -1008.77210502,
"energy_per_atom": -7.005361840416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.82010502,
"band_gap": 0.9791999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.969000Z",
"spacegroup": 14
},
{
"id": "mp-558968",
"created_at": "2022-09-04T14:41:50.062482Z",
"structure_string": "Mn8 P8 C48 S4 O32 F48\n1.0\n8.812323 0.000000 0.000000\n0.000000 12.617871 0.000000\n0.000000 0.000000 21.550448\nMn P C S O F\n8 8 48 4 32 48\ndirect\n0.724724 0.027162 0.406729 Mn\n0.241216 0.842536 0.658500 Mn\n0.275276 0.527162 0.593271 Mn\n0.775276 0.027162 0.906729 Mn\n0.741216 0.342536 0.841500 Mn\n0.758784 0.342536 0.341500 Mn\n0.224724 0.527162 0.093271 Mn\n0.258784 0.842536 0.158500 Mn\n0.744390 0.167107 0.977118 P\n0.762669 0.154869 0.323999 P\n0.737331 0.154869 0.823999 P\n0.755610 0.167107 0.477118 P\n0.237331 0.654869 0.676001 P\n0.244390 0.667107 0.522882 P\n0.262669 0.654869 0.176001 P\n0.255610 0.667107 0.022882 P\n0.557025 0.117738 0.779339 C\n0.952965 0.339564 0.834983 C\n0.452965 0.839564 0.665017 C\n0.804299 0.931766 0.970274 C\n0.695701 0.931766 0.470274 C\n0.300393 0.417395 0.649177 C\n0.750568 0.486366 0.355029 C\n0.442975 0.617738 0.220661 C\n0.942975 0.117738 0.279339 C\n0.374769 0.622721 0.742800 C\n0.625231 0.122721 0.257200 C\n0.210008 0.871477 0.740878 C\n0.966269 0.347322 0.360391 C\n0.869946 0.156323 0.050199 C\n0.199607 0.417395 0.149177 C\n0.516085 0.056800 0.405764 C\n0.547035 0.339564 0.334983 C\n0.125231 0.622721 0.242800 C\n0.369946 0.656323 0.449801 C\n0.699607 0.917395 0.350823 C\n0.551857 0.161753 0.019695 C\n0.130054 0.656323 0.949801 C\n0.249432 0.986366 0.644971 C\n0.051857 0.661753 0.480305 C\n0.195701 0.431766 0.029726 C\n0.033731 0.847322 0.639609 C\n0.431800 0.495090 0.091971 C\n0.568200 0.995090 0.908029 C\n0.057025 0.617738 0.720661 C\n0.710008 0.371477 0.759122 C\n0.800393 0.917395 0.850823 C\n0.448143 0.661753 0.980305 C\n0.016085 0.556800 0.094236 C\n0.250568 0.986366 0.144971 C\n0.630054 0.156323 0.550199 C\n0.983915 0.056800 0.905764 C\n0.304299 0.431766 0.529726 C\n0.749432 0.486366 0.855029 C\n0.466269 0.847322 0.139609 C\n0.047035 0.839564 0.165017 C\n0.948143 0.161753 0.519695 C\n0.874769 0.122721 0.757200 C\n0.533731 0.347322 0.860391 C\n0.789992 0.371477 0.259122 C\n0.483915 0.556800 0.594236 C\n0.289992 0.871477 0.240878 C\n0.068200 0.495090 0.591971 C\n0.931800 0.995090 0.408029 C\n0.722507 0.320406 0.452534 S\n0.777493 0.320406 0.952534 S\n0.222507 0.820406 0.047466 S\n0.277493 0.820406 0.547466 S\n0.416319 0.341634 0.332655 O\n0.583681 0.841634 0.667345 O\n0.311824 0.896048 0.291875 O\n0.613106 0.570842 0.593468 O\n0.556735 0.468070 0.090834 O\n0.908555 0.857699 0.625329 O\n0.916319 0.841634 0.167345 O\n0.188176 0.896048 0.791875 O\n0.811824 0.396048 0.208125 O\n0.091445 0.357699 0.374671 O\n0.443265 0.968070 0.909166 O\n0.186346 0.344274 0.180919 O\n0.753429 0.577511 0.860744 O\n0.246571 0.077511 0.139256 O\n0.822408 0.867741 0.007878 O\n0.083681 0.341634 0.832655 O\n0.113106 0.070842 0.906532 O\n0.177592 0.367741 0.992122 O\n0.813654 0.844274 0.819081 O\n0.886894 0.570842 0.093468 O\n0.056735 0.968070 0.409166 O\n0.313654 0.344274 0.680919 O\n0.943265 0.468070 0.590834 O\n0.322408 0.367741 0.492122 O\n0.386894 0.070842 0.406532 O\n0.677592 0.867741 0.507878 O\n0.688176 0.396048 0.708125 O\n0.746571 0.577511 0.360744 O\n0.408555 0.357699 0.874671 O\n0.686346 0.844274 0.319081 O\n0.591445 0.857699 0.125329 O\n0.253429 0.077511 0.639256 O\n0.483418 0.139428 0.532816 F\n0.983418 0.639428 0.967184 F\n0.020422 0.123364 0.779095 F\n0.479578 0.123364 0.279095 F\n0.458113 0.729911 0.931774 F\n0.044275 0.511286 0.731836 F\n0.367108 0.745217 0.414504 F\n0.432749 0.146075 0.813319 F\n0.440091 0.187231 0.978666 F\n0.059909 0.187231 0.478666 F\n0.369279 0.694481 0.789933 F\n0.046230 0.667185 0.776600 F\n0.172869 0.573419 0.913204 F\n0.041887 0.729911 0.431774 F\n0.630721 0.194481 0.210067 F\n0.850825 0.025494 0.731214 F\n0.327131 0.573419 0.413204 F\n0.149175 0.525494 0.268786 F\n0.953770 0.167185 0.223400 F\n0.520422 0.623364 0.720905 F\n0.940091 0.687231 0.521334 F\n0.632892 0.245217 0.585496 F\n0.021823 0.562386 0.458376 F\n0.559909 0.687231 0.021334 F\n0.955725 0.011286 0.268164 F\n0.521823 0.062386 0.041624 F\n0.867108 0.245217 0.085496 F\n0.516582 0.639428 0.467184 F\n0.478177 0.562386 0.958376 F\n0.649175 0.025494 0.231214 F\n0.978177 0.062386 0.541624 F\n0.869279 0.194481 0.710067 F\n0.453770 0.667185 0.276600 F\n0.827131 0.073419 0.086796 F\n0.672869 0.073419 0.586796 F\n0.541887 0.229911 0.068226 F\n0.979578 0.623364 0.220905 F\n0.130721 0.694481 0.289933 F\n0.350825 0.525494 0.768786 F\n0.932749 0.646075 0.686681 F\n0.544275 0.011286 0.768164 F\n0.546230 0.167185 0.723400 F\n0.067251 0.146075 0.313319 F\n0.016582 0.139428 0.032816 F\n0.132892 0.745217 0.914504 F\n0.958113 0.229911 0.568226 F\n0.567251 0.646075 0.186681 F\n0.455725 0.511286 0.231836 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Mn",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Mn-O-P-S",
"density": 1.9513926684521299,
"density_atomic": 0.0617630767496389,
"volume": 2396.253680818537,
"volume_molar": 9.750389839565772,
"formula_full": "Mn8 P8 C48 S4 O32 F48",
"formula_reduced": "Mn2P2C12S(O2F3)4",
"formula_anonymous": "AB2C2D8E12F12",
"energy": -1008.59431615,
"energy_per_atom": -6.814826460472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -949.07831615,
"band_gap": 3.3186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.067000Z",
"spacegroup": 33
},
{
"id": "mp-709723",
"created_at": "2022-09-04T14:41:46.571436Z",
"structure_string": "Al8 P12 H68 C16 N8 O48\n1.0\n2.538806 9.362435 0.000000\n-2.538806 9.362435 0.000000\n0.000000 5.145878 35.576579\nAl P H C N O\n8 12 68 16 8 48\ndirect\n0.509236 0.069203 0.376233 Al\n0.930797 0.490764 0.123767 Al\n0.490764 0.930797 0.623767 Al\n0.069203 0.509236 0.876233 Al\n0.880504 0.318855 0.395668 Al\n0.681145 0.119496 0.104332 Al\n0.119496 0.681145 0.604332 Al\n0.318855 0.880504 0.895668 Al\n0.756956 0.154423 0.362259 P\n0.845577 0.243044 0.137741 P\n0.243044 0.845577 0.637741 P\n0.154423 0.756956 0.862259 P\n0.437330 0.866716 0.436005 P\n0.133284 0.562671 0.063995 P\n0.562671 0.133284 0.563995 P\n0.866716 0.437329 0.936005 P\n0.954543 0.520722 0.336982 P\n0.479278 0.045457 0.163018 P\n0.045457 0.479278 0.663018 P\n0.520722 0.954543 0.836982 P\n0.338675 0.034863 0.237210 H\n0.965137 0.661325 0.262790 H\n0.661325 0.965137 0.762790 H\n0.034863 0.338675 0.737210 H\n0.120624 0.249717 0.272870 H\n0.750283 0.879376 0.227130 H\n0.879376 0.750283 0.727130 H\n0.249717 0.120624 0.772870 H\n0.686475 0.569525 0.499643 H\n0.430475 0.313525 0.000357 H\n0.313525 0.430475 0.500357 H\n0.569525 0.686475 0.999643 H\n0.029558 0.237646 0.497511 H\n0.762354 0.970442 0.002489 H\n0.970442 0.762354 0.502489 H\n0.237646 0.029558 0.997511 H\n0.358483 0.567873 0.339332 H\n0.432127 0.641517 0.160668 H\n0.641517 0.432127 0.660668 H\n0.567873 0.358483 0.839332 H\n0.884399 0.395829 0.219353 H\n0.604171 0.115601 0.280647 H\n0.115601 0.604171 0.780647 H\n0.395829 0.884399 0.719353 H\n0.828378 0.312813 0.259267 H\n0.687187 0.171622 0.240733 H\n0.171622 0.687187 0.740733 H\n0.312813 0.828378 0.759267 H\n0.064398 0.080134 0.221763 H\n0.919866 0.935602 0.278237 H\n0.935602 0.919866 0.778237 H\n0.080134 0.064398 0.721763 H\n0.507985 0.790824 0.296932 H\n0.209176 0.492015 0.203068 H\n0.492015 0.209176 0.703068 H\n0.790824 0.507985 0.796932 H\n0.440398 0.714949 0.269003 H\n0.285051 0.559602 0.230997 H\n0.559602 0.285051 0.730997 H\n0.714949 0.440398 0.769003 H\n0.206835 0.945002 0.306424 H\n0.054998 0.793165 0.193576 H\n0.793165 0.054998 0.693576 H\n0.945002 0.206835 0.806424 H\n0.936389 0.522430 0.527239 H\n0.477570 0.063611 0.972761 H\n0.063611 0.477570 0.472761 H\n0.522430 0.936389 0.027239 H\n0.080260 0.261835 0.559039 H\n0.738165 0.919740 0.940961 H\n0.919740 0.738165 0.440961 H\n0.261835 0.080260 0.059039 H\n0.720548 0.606513 0.561360 H\n0.393487 0.279452 0.938640 H\n0.279452 0.393487 0.438640 H\n0.606513 0.720548 0.061360 H\n0.770034 0.251942 0.512585 H\n0.748058 0.229966 0.987415 H\n0.229966 0.748058 0.487415 H\n0.251942 0.770034 0.012585 H\n0.620525 0.446501 0.552987 H\n0.553499 0.379475 0.947013 H\n0.379475 0.553499 0.447013 H\n0.446501 0.620525 0.052987 H\n0.977867 0.103299 0.550604 H\n0.896701 0.022133 0.949396 H\n0.022133 0.896701 0.449396 H\n0.103299 0.977867 0.050604 H\n0.979277 0.231356 0.238315 C\n0.768644 0.020723 0.261685 C\n0.020723 0.768644 0.761685 C\n0.231356 0.979277 0.738315 C\n0.348263 0.873588 0.284379 C\n0.126412 0.651737 0.215621 C\n0.651737 0.126412 0.715621 C\n0.873588 0.348263 0.784379 C\n0.901804 0.448400 0.542789 C\n0.551600 0.098196 0.957211 C\n0.098196 0.551600 0.457211 C\n0.448400 0.901804 0.042789 C\n0.801812 0.291516 0.534185 C\n0.708484 0.198188 0.965815 C\n0.198188 0.708484 0.465815 C\n0.291516 0.801812 0.034185 C\n0.200250 0.102799 0.257815 N\n0.897201 0.799750 0.242185 N\n0.799750 0.897201 0.742185 N\n0.102799 0.200250 0.757815 N\n0.854852 0.390198 0.515508 N\n0.609802 0.145148 0.984492 N\n0.145148 0.609802 0.484492 N\n0.390198 0.854852 0.015508 N\n0.034586 0.901665 0.344452 O\n0.098335 0.965414 0.155548 O\n0.965414 0.098335 0.655548 O\n0.901665 0.034586 0.844452 O\n0.360113 0.921072 0.477724 O\n0.078928 0.639887 0.022276 O\n0.639887 0.078928 0.522276 O\n0.921072 0.360113 0.977724 O\n0.694824 0.553051 0.430934 O\n0.446949 0.305176 0.069066 O\n0.305176 0.446949 0.569066 O\n0.553051 0.694824 0.930934 O\n0.172180 0.384993 0.362352 O\n0.615007 0.827820 0.137648 O\n0.827820 0.615007 0.637648 O\n0.384993 0.172180 0.862352 O\n0.045189 0.454851 0.295902 O\n0.545149 0.954811 0.204098 O\n0.954811 0.545149 0.704098 O\n0.454851 0.045189 0.795902 O\n0.884325 0.426285 0.352548 O\n0.573715 0.115675 0.147452 O\n0.115675 0.573715 0.647452 O\n0.426285 0.884325 0.852548 O\n0.211585 0.008175 0.412268 O\n0.991825 0.788415 0.087732 O\n0.788415 0.991825 0.587732 O\n0.008175 0.211585 0.912268 O\n0.640946 0.116041 0.384970 O\n0.883959 0.359054 0.115030 O\n0.359054 0.883959 0.615030 O\n0.116041 0.640946 0.884970 O\n0.509729 0.957611 0.419456 O\n0.042389 0.490271 0.080544 O\n0.490271 0.042389 0.580544 O\n0.957611 0.509729 0.919456 O\n0.694197 0.834543 0.341517 O\n0.165457 0.305803 0.158483 O\n0.305803 0.165457 0.658483 O\n0.834543 0.694197 0.841517 O\n0.739770 0.277537 0.390816 O\n0.722463 0.260230 0.109184 O\n0.260230 0.722463 0.609184 O\n0.277537 0.739770 0.890816 O\n0.548506 0.383228 0.330202 O\n0.616772 0.451494 0.169798 O\n0.451494 0.616772 0.669798 O\n0.383228 0.548506 0.830202 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.696871769968278,
"density_atomic": 0.09460355811553203,
"volume": 1691.2683115428315,
"volume_molar": 6.365659896899039,
"formula_full": "Al8 P12 H68 C16 N8 O48",
"formula_reduced": "Al2P3H17C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F17",
"energy": -1008.56778952,
"energy_per_atom": -6.3035486845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -972.70378952,
"band_gap": 5.226100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23Z",
"spacegroup": 15
},
{
"id": "mp-557332",
"created_at": "2022-09-04T14:48:24.986250Z",
"structure_string": "V16 P24 O84\n1.0\n7.630840 0.000000 0.000000\n0.000000 9.730226 0.000000\n0.000000 0.000000 21.788630\nV P O\n16 24 84\ndirect\n0.553621 0.760622 0.496360 V\n0.446379 0.239378 0.503640 V\n0.553331 0.220674 0.756452 V\n0.946379 0.760622 0.496360 V\n0.053331 0.720674 0.743548 V\n0.053621 0.260622 0.003640 V\n0.446669 0.779326 0.243548 V\n0.446379 0.260622 0.003640 V\n0.553331 0.279326 0.256452 V\n0.053621 0.239378 0.503640 V\n0.553621 0.739378 0.996360 V\n0.053331 0.779326 0.243548 V\n0.946379 0.739378 0.996360 V\n0.446669 0.720674 0.743548 V\n0.946669 0.279326 0.256452 V\n0.946669 0.220674 0.756452 V\n0.750000 0.467668 0.547773 P\n0.250000 0.446572 0.800666 P\n0.250000 0.532332 0.452227 P\n0.250000 0.971112 0.438738 P\n0.750000 0.498475 0.689182 P\n0.250000 0.501525 0.310818 P\n0.750000 0.001525 0.189182 P\n0.750000 0.553428 0.199334 P\n0.750000 0.946572 0.699334 P\n0.250000 0.667276 0.109345 P\n0.250000 0.342723 0.141753 P\n0.750000 0.167276 0.390655 P\n0.250000 0.998475 0.810818 P\n0.750000 0.842723 0.358247 P\n0.750000 0.332724 0.890655 P\n0.750000 0.471112 0.061262 P\n0.250000 0.053428 0.300666 P\n0.250000 0.157277 0.641753 P\n0.750000 0.032332 0.047773 P\n0.750000 0.657277 0.858247 P\n0.250000 0.528888 0.938738 P\n0.250000 0.967668 0.952227 P\n0.750000 0.028888 0.561262 P\n0.250000 0.832724 0.609345 P\n0.418269 0.607012 0.947040 O\n0.918767 0.197207 0.426013 O\n0.581174 0.922619 0.199607 O\n0.418826 0.422619 0.300393 O\n0.581174 0.577381 0.699607 O\n0.418767 0.697207 0.073987 O\n0.581233 0.197207 0.426013 O\n0.750000 0.047315 0.119607 O\n0.250000 0.267296 0.077811 O\n0.917460 0.398081 0.527298 O\n0.750000 0.605538 0.022759 O\n0.250000 0.589476 0.768851 O\n0.750000 0.356433 0.721803 O\n0.417460 0.898081 0.972702 O\n0.917520 0.690847 0.823071 O\n0.417460 0.601919 0.472702 O\n0.081174 0.077381 0.800393 O\n0.750000 0.452685 0.619607 O\n0.082540 0.898081 0.972702 O\n0.419176 0.374134 0.786210 O\n0.917460 0.101919 0.027298 O\n0.417520 0.309153 0.176929 O\n0.080824 0.125866 0.286210 O\n0.750000 0.410524 0.231149 O\n0.082540 0.601919 0.472702 O\n0.250000 0.547315 0.380393 O\n0.250000 0.750257 0.670870 O\n0.580824 0.625866 0.213790 O\n0.581233 0.302793 0.926013 O\n0.250000 0.028122 0.371096 O\n0.250000 0.471878 0.871096 O\n0.419176 0.125866 0.286210 O\n0.750000 0.006290 0.372544 O\n0.250000 0.952685 0.880393 O\n0.750000 0.876889 0.031349 O\n0.750000 0.528122 0.128904 O\n0.582480 0.690847 0.823071 O\n0.918269 0.392988 0.052960 O\n0.750000 0.623111 0.531349 O\n0.750000 0.732704 0.922189 O\n0.750000 0.971878 0.628904 O\n0.918826 0.577381 0.699607 O\n0.080824 0.374134 0.786210 O\n0.081174 0.422619 0.300393 O\n0.918767 0.302793 0.926013 O\n0.918269 0.107012 0.552960 O\n0.582540 0.398081 0.527298 O\n0.250000 0.993710 0.627456 O\n0.418826 0.077381 0.800393 O\n0.418269 0.892988 0.447040 O\n0.750000 0.249743 0.329130 O\n0.250000 0.856433 0.778197 O\n0.580824 0.874134 0.713790 O\n0.250000 0.506290 0.127456 O\n0.250000 0.643567 0.278197 O\n0.250000 0.123111 0.968651 O\n0.919176 0.874134 0.713790 O\n0.750000 0.250257 0.829130 O\n0.582480 0.809153 0.323071 O\n0.250000 0.105538 0.477241 O\n0.750000 0.143567 0.221803 O\n0.081233 0.802793 0.573987 O\n0.081731 0.892988 0.447040 O\n0.082480 0.190847 0.676929 O\n0.082480 0.309153 0.176929 O\n0.250000 0.749743 0.170870 O\n0.081731 0.607012 0.947040 O\n0.582540 0.101919 0.027298 O\n0.250000 0.910524 0.268851 O\n0.750000 0.493710 0.872544 O\n0.581731 0.107012 0.552960 O\n0.750000 0.089476 0.731149 O\n0.250000 0.394462 0.977241 O\n0.919176 0.625866 0.213790 O\n0.250000 0.232704 0.577811 O\n0.581731 0.392988 0.052960 O\n0.917520 0.809153 0.323071 O\n0.750000 0.894462 0.522759 O\n0.750000 0.767296 0.422189 O\n0.417520 0.190847 0.676929 O\n0.418767 0.802793 0.573987 O\n0.081233 0.697207 0.073987 O\n0.250000 0.376889 0.468651 O\n0.918826 0.922619 0.199607 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.97905658762889,
"density_atomic": 0.07664723383774426,
"volume": 1617.801371181869,
"volume_molar": 7.856957724982438,
"formula_full": "V16 P24 O84",
"formula_reduced": "V4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -1008.50655588,
"energy_per_atom": -8.133117386129031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.59855588,
"band_gap": 1.7479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2558913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.686000Z",
"spacegroup": 62
},
{
"id": "mp-1099798",
"created_at": "2022-09-04T14:46:59.714244Z",
"structure_string": "Sr20 Ca12 Fe8 Co24 O80\n1.0\n-0.016793 -0.014163 10.810057\n11.226774 0.016009 -0.017449\n-5.582836 15.820553 -5.415556\nSr Ca Fe Co O\n20 12 8 24 80\ndirect\n0.307926 0.059023 0.608026 Sr\n0.303338 0.562000 0.608433 Sr\n0.806016 0.063980 0.609344 Sr\n0.813332 0.561505 0.610225 Sr\n0.194043 0.434895 0.382974 Sr\n0.196681 0.438604 0.895254 Sr\n0.696396 0.436487 0.383625 Sr\n0.694067 0.936512 0.384641 Sr\n0.701461 0.941961 0.894176 Sr\n0.057527 0.294788 0.609239 Sr\n0.060740 0.795949 0.609935 Sr\n0.557458 0.295050 0.609739 Sr\n0.554974 0.803454 0.610321 Sr\n0.445966 0.200995 0.384238 Sr\n0.455263 0.206621 0.894007 Sr\n0.444931 0.699675 0.383232 Sr\n0.446933 0.708574 0.894615 Sr\n0.944228 0.198207 0.383670 Sr\n0.947617 0.202805 0.894396 Sr\n0.945018 0.697719 0.383764 Sr\n0.308690 0.066934 0.107484 Ca\n0.298850 0.566663 0.109258 Ca\n0.805299 0.067168 0.109301 Ca\n0.802653 0.568499 0.108517 Ca\n0.196131 0.931774 0.388715 Ca\n0.199766 0.932094 0.896368 Ca\n0.697634 0.434306 0.896976 Ca\n0.057233 0.289718 0.110208 Ca\n0.051808 0.789479 0.109892 Ca\n0.553473 0.294390 0.108469 Ca\n0.550474 0.793982 0.110825 Ca\n0.949914 0.711163 0.896852 Ca\n0.112742 0.090725 0.756022 Fe\n0.106878 0.595854 0.755114 Fe\n0.612062 0.592254 0.754012 Fe\n0.361101 0.410468 0.753113 Fe\n0.349704 0.907813 0.245306 Fe\n0.359247 0.910415 0.754943 Fe\n0.856990 0.413024 0.756859 Fe\n0.862418 0.907815 0.753377 Fe\n0.011829 0.001759 0.007646 Co\n0.003159 0.997123 0.495981 Co\n0.005084 0.503068 0.004936 Co\n0.004074 0.498770 0.498557 Co\n0.509608 0.002185 0.006451 Co\n0.499250 0.996442 0.492257 Co\n0.508908 0.504524 0.007080 Co\n0.507280 0.503564 0.504383 Co\n0.257437 0.250382 0.003383 Co\n0.253004 0.246938 0.498026 Co\n0.257771 0.753312 0.009462 Co\n0.252495 0.748899 0.497216 Co\n0.764683 0.258104 0.014991 Co\n0.753993 0.248929 0.498624 Co\n0.757715 0.751673 0.004004 Co\n0.756439 0.751903 0.502862 Co\n0.105766 0.087992 0.244262 Co\n0.104875 0.592311 0.243123 Co\n0.607365 0.091224 0.243686 Co\n0.610619 0.099286 0.751938 Co\n0.605221 0.590057 0.242368 Co\n0.355508 0.403248 0.241554 Co\n0.856567 0.404991 0.243613 Co\n0.857983 0.902929 0.243773 Co\n0.128220 0.119141 0.487885 O\n0.128971 0.110121 0.994520 O\n0.125664 0.619916 0.490107 O\n0.118874 0.625226 0.990344 O\n0.622778 0.124375 0.492033 O\n0.637153 0.134090 0.999283 O\n0.631210 0.630228 0.492547 O\n0.621451 0.619156 0.994404 O\n0.126876 0.387686 0.016295 O\n0.130272 0.373564 0.503117 O\n0.142826 0.873248 0.015682 O\n0.127845 0.876601 0.501034 O\n0.641447 0.385007 0.020211 O\n0.625628 0.382984 0.502473 O\n0.634896 0.889364 0.016162 O\n0.630106 0.878171 0.506167 O\n0.369649 0.116022 0.485978 O\n0.385486 0.112457 0.995357 O\n0.380370 0.614993 0.492221 O\n0.368882 0.628294 0.996214 O\n0.876828 0.116609 0.492444 O\n0.880256 0.122459 0.996153 O\n0.874603 0.618119 0.489818 O\n0.875630 0.611017 0.991942 O\n0.390231 0.392393 0.015014 O\n0.375438 0.371447 0.503932 O\n0.389855 0.886919 0.022060 O\n0.376008 0.876091 0.499971 O\n0.878663 0.378424 0.014859 O\n0.880437 0.376439 0.503310 O\n0.895576 0.887002 0.015514 O\n0.876518 0.872235 0.503175 O\n0.095862 0.100320 0.141347 O\n0.089897 0.093190 0.646225 O\n0.085188 0.603032 0.138873 O\n0.079532 0.593486 0.643941 O\n0.591426 0.107960 0.141664 O\n0.579826 0.092687 0.643932 O\n0.589177 0.606004 0.139855 O\n0.584880 0.590671 0.640862 O\n0.434250 0.405756 0.348979 O\n0.450061 0.407925 0.862923 O\n0.438263 0.907763 0.355557 O\n0.448122 0.909953 0.865187 O\n0.934381 0.406603 0.350771 O\n0.943508 0.401953 0.863641 O\n0.937718 0.909588 0.353354 O\n0.951646 0.898692 0.862448 O\n0.336891 0.286912 0.136543 O\n0.331853 0.297981 0.642010 O\n0.335859 0.781992 0.141858 O\n0.330416 0.799870 0.643739 O\n0.847961 0.284844 0.141905 O\n0.832922 0.304771 0.646055 O\n0.842557 0.786792 0.140707 O\n0.834231 0.798128 0.641142 O\n0.183921 0.197523 0.350063 O\n0.195499 0.206544 0.867199 O\n0.181762 0.700559 0.349882 O\n0.196703 0.716157 0.860888 O\n0.684504 0.194074 0.352050 O\n0.688197 0.212010 0.856110 O\n0.682941 0.694144 0.349992 O\n0.701761 0.709735 0.861742 O\n0.422786 0.059525 0.238692 O\n0.431144 0.065445 0.752589 O\n0.423705 0.559901 0.237441 O\n0.432766 0.568791 0.752811 O\n0.924122 0.060082 0.238261 O\n0.933539 0.065495 0.753012 O\n0.923615 0.560317 0.238312 O\n0.930115 0.574762 0.761508 O\n0.175055 0.431797 0.238315 O\n0.183092 0.439500 0.754742 O\n0.170651 0.925910 0.245950 O\n0.181724 0.933778 0.760613 O\n0.675055 0.429078 0.237755 O\n0.678318 0.434642 0.759757 O\n0.675751 0.929786 0.239146 O\n0.686587 0.940821 0.753784 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.647884628152524,
"density_atomic": 0.07499548825269985,
"volume": 1920.1155076794369,
"volume_molar": 8.030004071322521,
"formula_full": "Sr20 Ca12 Fe8 Co24 O80",
"formula_reduced": "Sr5Ca3Fe2(Co3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1007.70560478,
"energy_per_atom": -6.99795558875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.38560478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 1
},
{
"id": "mp-569901",
"created_at": "2022-09-04T14:46:00.867865Z",
"structure_string": "Ge92 Mo52\n1.0\n6.032743 0.000000 0.000000\n0.000000 6.032743 0.000000\n0.000000 0.000000 64.130743\nGe Mo\n92 52\ndirect\n0.164088 0.843363 0.423591 Ge\n0.206067 0.149771 0.966128 Ge\n0.810894 0.149364 0.118257 Ge\n0.830973 0.653787 0.402820 Ge\n0.284001 0.149931 0.359724 Ge\n0.349321 0.254207 0.837048 Ge\n0.784001 0.350069 0.859724 Ge\n0.849505 0.775101 0.185636 Ge\n0.150679 0.754207 0.337048 Ge\n0.850710 0.697001 0.792078 Ge\n0.350069 0.215999 0.140276 Ge\n0.149364 0.189106 0.881743 Ge\n0.653787 0.169027 0.597180 Ge\n0.325424 0.651569 0.770787 Ge\n0.650679 0.745793 0.837048 Ge\n0.349505 0.724899 0.685636 Ge\n0.197001 0.350710 0.707922 Ge\n0.681437 0.849868 0.055520 Ge\n0.350229 0.293933 0.533872 Ge\n0.649290 0.197001 0.292078 Ge\n0.275101 0.349505 0.314364 Ge\n0.843363 0.835912 0.576409 Ge\n0.724899 0.650495 0.314364 Ge\n0.697001 0.149290 0.207922 Ge\n0.224899 0.849505 0.814364 Ge\n0.849321 0.245793 0.337048 Ge\n0.650368 0.234863 0.988598 Ge\n0.181437 0.650132 0.555520 Ge\n0.849632 0.734863 0.488598 Ge\n0.850069 0.284001 0.640276 Ge\n0.664088 0.656637 0.923591 Ge\n0.754207 0.849321 0.662952 Ge\n0.802999 0.649290 0.707922 Ge\n0.245793 0.150679 0.662952 Ge\n0.649771 0.706067 0.533872 Ge\n0.793933 0.850229 0.966128 Ge\n0.150495 0.224899 0.185636 Ge\n0.848431 0.174576 0.729213 Ge\n0.159877 0.659877 0.250000 Ge\n0.348431 0.325424 0.229213 Ge\n0.825424 0.848431 0.270787 Ge\n0.650132 0.818563 0.444480 Ge\n0.234863 0.349632 0.011402 Ge\n0.156637 0.164088 0.576409 Ge\n0.706067 0.350229 0.466128 Ge\n0.349632 0.765137 0.988598 Ge\n0.174576 0.151569 0.270787 Ge\n0.293933 0.649771 0.466128 Ge\n0.669027 0.153787 0.902820 Ge\n0.734863 0.150368 0.511402 Ge\n0.346213 0.830973 0.597180 Ge\n0.850636 0.810894 0.881743 Ge\n0.818563 0.349868 0.555520 Ge\n0.343363 0.664088 0.076409 Ge\n0.835912 0.156637 0.423591 Ge\n0.150368 0.265137 0.488598 Ge\n0.254207 0.650679 0.162952 Ge\n0.745793 0.349321 0.162952 Ge\n0.849868 0.318563 0.944480 Ge\n0.151569 0.825424 0.729213 Ge\n0.153787 0.330973 0.097180 Ge\n0.674576 0.348431 0.770787 Ge\n0.775101 0.150495 0.814364 Ge\n0.169027 0.346213 0.402820 Ge\n0.715999 0.850069 0.359724 Ge\n0.215999 0.649931 0.859724 Ge\n0.302999 0.850710 0.207922 Ge\n0.335912 0.343363 0.923591 Ge\n0.765137 0.650368 0.011402 Ge\n0.340123 0.159877 0.750000 Ge\n0.310894 0.350636 0.618257 Ge\n0.265137 0.849632 0.511402 Ge\n0.649364 0.310894 0.381743 Ge\n0.150132 0.681437 0.944480 Ge\n0.350636 0.689106 0.381743 Ge\n0.189106 0.850636 0.118257 Ge\n0.850229 0.206067 0.033872 Ge\n0.330973 0.846213 0.902820 Ge\n0.149290 0.302999 0.792078 Ge\n0.149931 0.715999 0.640276 Ge\n0.689106 0.649364 0.618257 Ge\n0.650495 0.275101 0.685636 Ge\n0.350710 0.802999 0.292078 Ge\n0.659877 0.840123 0.750000 Ge\n0.318563 0.150132 0.055520 Ge\n0.656637 0.335912 0.076409 Ge\n0.840123 0.340123 0.250000 Ge\n0.846213 0.669027 0.097180 Ge\n0.651569 0.674576 0.229213 Ge\n0.649931 0.784001 0.140276 Ge\n0.349868 0.181437 0.444480 Ge\n0.149771 0.793933 0.033872 Ge\n0.000000 0.500000 0.826627 Mo\n0.500000 0.000000 0.173373 Mo\n0.500000 0.000000 0.786906 Mo\n0.500000 0.500000 0.039883 Mo\n0.000000 0.000000 0.767762 Mo\n0.000000 0.000000 0.460117 Mo\n0.500000 0.500000 0.422478 Mo\n0.500000 0.000000 0.866606 Mo\n0.000000 0.000000 0.846685 Mo\n0.000000 0.000000 0.232238 Mo\n0.500000 0.000000 0.633394 Mo\n0.000000 0.500000 0.213094 Mo\n0.000000 0.500000 0.366606 Mo\n0.500000 0.500000 0.653315 Mo\n0.000000 0.000000 0.306663 Mo\n0.000000 0.500000 0.133394 Mo\n0.500000 0.500000 0.732238 Mo\n0.500000 0.000000 0.326627 Mo\n0.500000 0.000000 0.250000 Mo\n0.000000 0.500000 0.673373 Mo\n0.000000 0.000000 0.077522 Mo\n0.500000 0.500000 0.113741 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.500000 0.577522 Mo\n0.000000 0.000000 0.153315 Mo\n0.500000 0.000000 0.095031 Mo\n0.000000 0.500000 0.440711 Mo\n0.000000 0.500000 0.059289 Mo\n0.500000 0.000000 0.020002 Mo\n0.500000 0.500000 0.886259 Mo\n0.500000 0.000000 0.940711 Mo\n0.500000 0.500000 0.346685 Mo\n0.500000 0.500000 0.960117 Mo\n0.000000 0.500000 0.979998 Mo\n0.000000 0.500000 0.595031 Mo\n0.500000 0.500000 0.267762 Mo\n0.500000 0.500000 0.806663 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.693337 Mo\n0.500000 0.000000 0.713094 Mo\n0.000000 0.500000 0.904969 Mo\n0.000000 0.500000 0.520002 Mo\n0.000000 0.000000 0.539883 Mo\n0.500000 0.000000 0.559289 Mo\n0.000000 0.500000 0.286906 Mo\n0.500000 0.000000 0.404969 Mo\n0.500000 0.000000 0.479998 Mo\n0.500000 0.500000 0.193337 Mo\n0.000000 0.000000 0.613741 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.922478 Mo\n0.000000 0.000000 0.386259 Mo\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Ge",
"Mo"
],
"chemical_system": "Ge-Mo",
"density": 8.304041787050103,
"density_atomic": 0.061697358660202005,
"volume": 2333.9734978458237,
"volume_molar": 9.760775648706327,
"formula_full": "Ge92 Mo52",
"formula_reduced": "Ge23Mo13",
"formula_anonymous": "A13B23",
"energy": -1007.70492458,
"energy_per_atom": -6.997950865138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.70492458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0355132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.876000Z",
"spacegroup": 118
}
]
}