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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=50",
"results": [
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1187.05333233,
"band_gap": 4.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-1213396",
"created_at": "2022-09-04T14:45:59.956607Z",
"structure_string": "K24 Ga24 Ge24 O96\n1.0\n0.000000 0.000000 -8.789124\n-9.451705 -16.370833 0.000000\n-9.451705 16.370833 0.000000\nK Ga Ge O\n24 24 24 96\ndirect\n0.983510 0.995991 0.525579 K\n0.983510 0.529588 0.004009 K\n0.483510 0.004009 0.474421 K\n0.983510 0.474421 0.470412 K\n0.483510 0.470412 0.995991 K\n0.483510 0.525579 0.529588 K\n0.983353 0.666667 0.333333 K\n0.483353 0.333333 0.666667 K\n0.980530 0.802526 0.133657 K\n0.980530 0.331131 0.197474 K\n0.480530 0.197474 0.866343 K\n0.980530 0.866343 0.668869 K\n0.480530 0.668869 0.802526 K\n0.480530 0.133657 0.331131 K\n0.476319 0.666667 0.333333 K\n0.976319 0.333333 0.666667 K\n0.979995 0.669479 0.855693 K\n0.979995 0.186214 0.330521 K\n0.479995 0.330521 0.144307 K\n0.979995 0.144307 0.813786 K\n0.479995 0.813786 0.669479 K\n0.479995 0.855693 0.186214 K\n0.993304 -0.000000 0.000000 K\n0.493304 -0.000000 0.000000 K\n0.685673 0.502268 0.824530 Ga\n0.685673 0.322263 0.497732 Ga\n0.185673 0.497732 0.175470 Ga\n0.685673 0.175470 0.677737 Ga\n0.185673 0.677737 0.502268 Ga\n0.185673 0.824530 0.322263 Ga\n0.685215 0.652788 0.165087 Ga\n0.685215 0.512299 0.347212 Ga\n0.185215 0.347212 0.834913 Ga\n0.685215 0.834913 0.487701 Ga\n0.185215 0.487701 0.652788 Ga\n0.185215 0.165087 0.512299 Ga\n0.788877 0.669036 0.669760 Ga\n0.788877 0.000724 0.330964 Ga\n0.288877 0.330964 0.330240 Ga\n0.788877 0.330240 0.999276 Ga\n0.288877 0.999276 0.669036 Ga\n0.288877 0.669760 0.000724 Ga\n0.662866 0.831110 0.993279 Ga\n0.662866 0.162169 0.168890 Ga\n0.162866 0.168890 0.006721 Ga\n0.662866 0.006721 0.837831 Ga\n0.162866 0.837831 0.831110 Ga\n0.162866 0.993279 0.162169 Ga\n0.802262 0.824926 0.319486 Ge\n0.802262 0.494560 0.175074 Ge\n0.302262 0.175074 0.680514 Ge\n0.802262 0.680514 0.505440 Ge\n0.302262 0.505440 0.824926 Ge\n0.302262 0.319486 0.494560 Ge\n0.779689 0.992724 0.158595 Ge\n0.779689 0.165871 0.007276 Ge\n0.279689 0.007276 0.841405 Ge\n0.779689 0.841405 0.834129 Ge\n0.279689 0.834129 0.992724 Ge\n0.279689 0.158595 0.165871 Ge\n0.687752 0.667426 0.003618 Ge\n0.687752 0.336192 0.332574 Ge\n0.187752 0.332574 0.996382 Ge\n0.687752 0.996382 0.663808 Ge\n0.187752 0.663808 0.667426 Ge\n0.187752 0.003618 0.336192 Ge\n0.801245 0.493118 0.656366 Ge\n0.801245 0.163248 0.506882 Ge\n0.301245 0.506882 0.343634 Ge\n0.801245 0.343634 0.836752 Ge\n0.301245 0.836752 0.493118 Ge\n0.301245 0.656366 0.163248 Ge\n0.766769 0.738427 0.978372 O\n0.766769 0.239944 0.261573 O\n0.266769 0.261573 0.021628 O\n0.766769 0.021628 0.760056 O\n0.266769 0.760056 0.738427 O\n0.266769 0.978372 0.239944 O\n0.749487 0.567299 0.932406 O\n0.749487 0.365107 0.432701 O\n0.249487 0.432701 0.067594 O\n0.749487 0.067594 0.634893 O\n0.249487 0.634893 0.567299 O\n0.249487 0.932406 0.365107 O\n0.763291 0.692698 0.100466 O\n0.763291 0.407769 0.307302 O\n0.263291 0.307302 0.899534 O\n0.763291 0.899534 0.592231 O\n0.263291 0.592231 0.692698 O\n0.263291 0.100466 0.407769 O\n0.709058 0.565947 0.637506 O\n0.709058 0.071559 0.434053 O\n0.209058 0.434053 0.362494 O\n0.709058 0.362494 0.928441 O\n0.209058 0.928441 0.565947 O\n0.209058 0.637506 0.071559 O\n0.701784 0.731255 0.274682 O\n0.701784 0.543428 0.268745 O\n0.201784 0.268745 0.725318 O\n0.701784 0.725318 0.456572 O\n0.201784 0.456572 0.731255 O\n0.201784 0.274682 0.543428 O\n0.965798 0.950642 0.141299 O\n0.965798 0.190657 0.049358 O\n0.465798 0.049358 0.858701 O\n0.965798 0.858701 0.809343 O\n0.465798 0.809343 0.950642 O\n0.465798 0.141299 0.190657 O\n0.720487 0.737964 0.775837 O\n0.720487 0.037873 0.262036 O\n0.220487 0.262036 0.224163 O\n0.720487 0.224163 0.962128 O\n0.220487 0.962128 0.737964 O\n0.220487 0.775837 0.037873 O\n0.772016 0.874064 0.939496 O\n0.772016 0.065432 0.125936 O\n0.272016 0.125936 0.060504 O\n0.772016 0.060504 0.934568 O\n0.272016 0.934568 0.874064 O\n0.272016 0.939496 0.065432 O\n0.805128 0.865620 0.426182 O\n0.805128 0.560561 0.134380 O\n0.305128 0.134380 0.573818 O\n0.805128 0.573818 0.439439 O\n0.305128 0.439439 0.865620 O\n0.305128 0.426182 0.560561 O\n0.986715 0.469569 0.613470 O\n0.986715 0.143901 0.530431 O\n0.486715 0.530431 0.386530 O\n0.986715 0.386530 0.856099 O\n0.486715 0.856099 0.469569 O\n0.486715 0.613470 0.143901 O\n0.992991 0.664567 0.680330 O\n0.992991 0.015762 0.335433 O\n0.492991 0.335433 0.319670 O\n0.992991 0.319670 0.984238 O\n0.492991 0.984238 0.664567 O\n0.492991 0.680330 0.015762 O\n0.651011 0.911072 0.102174 O\n0.651011 0.191102 0.088928 O\n0.151011 0.088928 0.897826 O\n0.651011 0.897826 0.808898 O\n0.151011 0.808898 0.911072 O\n0.151011 0.102174 0.191102 O\n0.811947 0.529337 0.762594 O\n0.811947 0.233257 0.470663 O\n0.311947 0.470663 0.237406 O\n0.811947 0.237406 0.766743 O\n0.311947 0.766743 0.529337 O\n0.311947 0.762594 0.233257 O\n0.697012 0.400350 0.607834 O\n0.697012 0.207484 0.599650 O\n0.197012 0.599650 0.392166 O\n0.697012 0.392166 0.792516 O\n0.197012 0.792516 0.400350 O\n0.197012 0.607834 0.207484 O\n0.989944 0.803895 0.279629 O\n0.989944 0.475735 0.196105 O\n0.489944 0.196105 0.720371 O\n0.989944 0.720371 0.524265 O\n0.489944 0.524265 0.803895 O\n0.489944 0.279629 0.475735 O\n0.717188 0.895743 0.295083 O\n0.717188 0.399340 0.104257 O\n0.217188 0.104257 0.704917 O\n0.717188 0.704917 0.600660 O\n0.217188 0.600660 0.895743 O\n0.217188 0.295083 0.399340 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-K-O",
"density": 3.596520987125659,
"density_atomic": 0.06176646659287875,
"volume": 2719.92246387248,
"volume_molar": 9.749854722456005,
"formula_full": "K24 Ga24 Ge24 O96",
"formula_reduced": "KGaGeO4",
"formula_anonymous": "ABCD4",
"energy": -1064.02826142,
"energy_per_atom": -6.333501556071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -998.0762614200002,
"band_gap": 3.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.209000Z",
"spacegroup": 173
},
{
"id": "mp-1249637",
"created_at": "2022-09-04T14:39:30.405733Z",
"structure_string": "Si56 O112\n1.0\n21.351357 -0.000003 8.042831\n-0.000004 13.604129 0.000004\n-0.006182 0.000004 12.573581\nSi O\n56 112\ndirect\n0.071060 0.114787 0.481942 Si\n0.571060 0.614787 0.481943 Si\n0.928940 0.114787 0.518057 Si\n0.428940 0.614788 0.518057 Si\n0.928941 0.883413 0.518050 Si\n0.428941 0.383413 0.518050 Si\n0.071059 0.883413 0.481950 Si\n0.571059 0.383413 0.481951 Si\n0.159238 0.197367 0.249408 Si\n0.659238 0.697366 0.249408 Si\n0.840762 0.197366 0.750592 Si\n0.340762 0.697366 0.750592 Si\n0.840768 0.800829 0.750592 Si\n0.340768 0.300830 0.750592 Si\n0.159232 0.800829 0.249408 Si\n0.659232 0.300829 0.249408 Si\n0.071785 0.114500 0.732085 Si\n0.571785 0.614500 0.732085 Si\n0.928215 0.114501 0.267915 Si\n0.428215 0.614500 0.267915 Si\n0.928215 0.883704 0.267909 Si\n0.428216 0.383704 0.267910 Si\n0.071785 0.883704 0.732090 Si\n0.571785 0.383704 0.732090 Si\n0.288588 0.111962 0.106769 Si\n0.788588 0.611962 0.106769 Si\n0.711412 0.111962 0.893231 Si\n0.211412 0.611962 0.893231 Si\n0.711411 0.886236 0.893215 Si\n0.211411 0.386236 0.893216 Si\n0.288589 0.886235 0.106785 Si\n0.788589 0.386236 0.106784 Si\n0.275423 0.111803 0.861581 Si\n0.775423 0.611803 0.861582 Si\n0.724577 0.111804 0.138418 Si\n0.224577 0.611804 0.138419 Si\n0.724574 0.886389 0.138407 Si\n0.224574 0.386389 0.138407 Si\n0.275426 0.886389 0.861593 Si\n0.775426 0.386389 0.861593 Si\n0.070038 0.117831 0.118639 Si\n0.570038 0.617831 0.118640 Si\n0.929962 0.117831 0.881361 Si\n0.429962 0.617831 0.881361 Si\n0.929963 0.880358 0.881367 Si\n0.429962 0.380358 0.881367 Si\n0.070037 0.880358 0.118633 Si\n0.570038 0.380358 0.118633 Si\n0.142553 0.196593 0.877440 Si\n0.642552 0.696593 0.877440 Si\n0.857447 0.196593 0.122560 Si\n0.357447 0.696593 0.122560 Si\n0.857443 0.801601 0.122561 Si\n0.357443 0.301601 0.122562 Si\n0.142557 0.801601 0.877439 Si\n0.642557 0.301601 0.877439 Si\n0.000000 0.150824 0.499999 O\n0.500000 0.650823 0.500000 O\n-0.000000 0.847388 0.500000 O\n0.500000 0.347389 0.500001 O\n0.078629 0.999099 0.444311 O\n0.578630 0.499099 0.444311 O\n0.921371 0.999099 0.555689 O\n0.421370 0.499099 0.555689 O\n0.120409 0.180409 0.383306 O\n0.620409 0.680409 0.383306 O\n0.879591 0.180409 0.616694 O\n0.379591 0.680409 0.616694 O\n0.879593 0.817793 0.616698 O\n0.379593 0.317793 0.616698 O\n0.120407 0.817793 0.383302 O\n0.620407 0.317792 0.383302 O\n0.086332 0.130533 0.597365 O\n0.586332 0.630533 0.597366 O\n0.913667 0.130533 0.402635 O\n0.413667 0.630533 0.402634 O\n0.913661 0.867665 0.402635 O\n0.413661 0.367665 0.402635 O\n0.086339 0.867666 0.597365 O\n0.586339 0.367665 0.597365 O\n0.223917 0.133519 0.213089 O\n0.723917 0.633519 0.213089 O\n0.776083 0.133520 0.786911 O\n0.276083 0.633519 0.786911 O\n0.776090 0.864686 0.786903 O\n0.276090 0.364687 0.786902 O\n0.223910 0.864686 0.213097 O\n0.723910 0.364687 0.213097 O\n0.174919 0.314236 0.229292 O\n0.674919 0.814236 0.229293 O\n0.825081 0.314237 0.770707 O\n0.325082 0.814236 0.770707 O\n0.825082 0.683960 0.770705 O\n0.325082 0.183961 0.770705 O\n0.174918 0.683960 0.229295 O\n0.674918 0.183960 0.229295 O\n0.118796 0.163759 0.172477 O\n0.618796 0.663758 0.172477 O\n0.881204 0.163759 0.827524 O\n0.381204 0.663759 0.827524 O\n0.881198 0.834432 0.827538 O\n0.381199 0.334433 0.827539 O\n0.118801 0.834432 0.172461 O\n0.618802 0.334432 0.172462 O\n0.121447 0.179944 0.767943 O\n0.621447 0.679944 0.767943 O\n0.878552 0.179944 0.232058 O\n0.378552 0.679944 0.232057 O\n0.878551 0.818263 0.232054 O\n0.378551 0.318263 0.232053 O\n0.121449 0.818263 0.767946 O\n0.621449 0.318262 0.767946 O\n0.000666 0.149957 0.803759 O\n0.500666 0.649958 0.803760 O\n0.999334 0.149958 0.196241 O\n0.499334 0.649958 0.196241 O\n0.999335 0.848245 0.196252 O\n0.499336 0.348245 0.196252 O\n0.000665 0.848245 0.803748 O\n0.500665 0.348245 0.803748 O\n0.080010 0.999102 0.758884 O\n0.580010 0.499102 0.758885 O\n0.919990 0.999102 0.241116 O\n0.419990 0.499102 0.241116 O\n0.310707 0.999099 0.112441 O\n0.810708 0.499099 0.112441 O\n0.689293 0.999099 0.887559 O\n0.189293 0.499099 0.887559 O\n0.276140 0.131818 0.988760 O\n0.776140 0.631818 0.988760 O\n0.723860 0.131819 0.011240 O\n0.223860 0.631818 0.011241 O\n0.723857 0.866383 0.011226 O\n0.223856 0.366383 0.011227 O\n0.276143 0.866383 0.988773 O\n0.776143 0.366383 0.988773 O\n0.343692 0.184872 0.113546 O\n0.843692 0.684871 0.113545 O\n0.656308 0.184871 0.886454 O\n0.156308 0.684871 0.886455 O\n0.656307 0.813327 0.886444 O\n0.156307 0.313327 0.886445 O\n0.343693 0.813326 0.113555 O\n0.843693 0.313327 0.113555 O\n0.295554 0.999096 0.823524 O\n0.795554 0.499096 0.823525 O\n0.704446 0.999096 0.176474 O\n0.204446 0.499095 0.176475 O\n0.205031 0.132006 0.862401 O\n0.705031 0.632006 0.862401 O\n0.794969 0.132006 0.137599 O\n0.294969 0.632006 0.137599 O\n0.794969 0.866201 0.137582 O\n0.294969 0.366201 0.137582 O\n0.205031 0.866200 0.862419 O\n0.705031 0.366201 0.862418 O\n0.076823 0.999097 0.114362 O\n0.576824 0.499097 0.114361 O\n0.923177 0.999096 0.885638 O\n0.423177 0.499097 0.885638 O\n0.085616 0.160678 0.990860 O\n0.585616 0.660678 0.990860 O\n0.914384 0.160677 0.009141 O\n0.414384 0.660678 0.009141 O\n0.914384 0.837525 0.009150 O\n0.414384 0.337525 0.009149 O\n0.085616 0.837526 0.990850 O\n0.585616 0.337525 0.990850 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5295458382602447,
"density_atomic": 0.04599108422695393,
"volume": 3652.8819188293996,
"volume_molar": 13.094148270743773,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.45482395,
"energy_per_atom": -8.359850142559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.51082395,
"band_gap": 5.7075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.159000Z",
"spacegroup": 12
},
{
"id": "mp-707908",
"created_at": "2022-09-04T14:42:27.753075Z",
"structure_string": "K24 P24 H32 O88\n1.0\n7.640278 0.000000 0.000000\n0.000000 11.336401 0.000000\n0.000000 0.000000 26.948949\nK P H O\n24 24 32 88\ndirect\n0.766785 0.490563 0.035480 K\n0.266785 0.009437 0.964520 K\n0.233215 0.990563 0.464520 K\n0.733215 0.509437 0.535480 K\n0.233215 0.509437 0.964520 K\n0.733215 0.990563 0.035480 K\n0.766785 0.009437 0.535480 K\n0.266785 0.490563 0.464520 K\n0.730001 0.482451 0.206655 K\n0.230001 0.017549 0.793345 K\n0.269999 0.982451 0.293345 K\n0.769999 0.517549 0.706655 K\n0.269999 0.517549 0.793345 K\n0.769999 0.982451 0.206655 K\n0.730001 0.017549 0.706655 K\n0.230001 0.482451 0.293345 K\n0.865944 0.027556 0.375511 K\n0.365944 0.472444 0.624489 K\n0.134056 0.527556 0.124489 K\n0.634056 0.972444 0.875511 K\n0.134056 0.972444 0.624489 K\n0.634056 0.527556 0.375511 K\n0.865944 0.472444 0.875511 K\n0.365944 0.027556 0.124489 K\n0.609917 0.243954 0.459939 P\n0.109917 0.256046 0.540061 P\n0.390083 0.743954 0.040061 P\n0.890083 0.756046 0.959939 P\n0.390083 0.756046 0.540061 P\n0.890083 0.743954 0.459939 P\n0.609917 0.256046 0.959939 P\n0.109917 0.243954 0.040061 P\n0.595445 0.248839 0.291551 P\n0.095445 0.251161 0.708449 P\n0.404555 0.748839 0.208449 P\n0.904555 0.751161 0.791551 P\n0.404555 0.751161 0.708449 P\n0.904555 0.748839 0.291551 P\n0.595445 0.251161 0.791551 P\n0.095445 0.248839 0.208449 P\n0.839093 0.222101 0.122796 P\n0.339093 0.277899 0.877204 P\n0.160907 0.722101 0.377204 P\n0.660907 0.777899 0.622796 P\n0.160907 0.777899 0.877204 P\n0.660907 0.722101 0.122796 P\n0.839093 0.277899 0.622796 P\n0.339093 0.222101 0.377204 P\n0.949975 0.197646 0.277008 H\n0.449975 0.302354 0.722992 H\n0.050025 0.697646 0.222992 H\n0.550025 0.802354 0.777008 H\n0.050025 0.802354 0.722992 H\n0.550025 0.697646 0.277008 H\n0.949975 0.302354 0.777008 H\n0.449975 0.197646 0.222992 H\n0.932482 0.244812 0.973266 H\n0.432482 0.255188 0.026734 H\n0.067518 0.744812 0.526734 H\n0.567518 0.755188 0.473266 H\n0.067518 0.755188 0.026734 H\n0.567518 0.744812 0.973266 H\n0.932482 0.255188 0.473266 H\n0.432482 0.244812 0.526734 H\n0.884820 0.327725 0.345403 H\n0.384820 0.172275 0.654597 H\n0.115180 0.827725 0.154597 H\n0.615180 0.672275 0.845403 H\n0.115180 0.672275 0.654597 H\n0.615180 0.827725 0.345403 H\n0.884820 0.172275 0.845403 H\n0.384820 0.327725 0.154597 H\n0.537074 0.381830 0.123988 H\n0.037074 0.118170 0.876012 H\n0.462926 0.881830 0.376012 H\n0.962926 0.618170 0.623988 H\n0.462926 0.618170 0.876012 H\n0.962926 0.881830 0.123988 H\n0.537074 0.118170 0.623988 H\n0.037074 0.381830 0.376012 H\n0.603006 0.376038 0.456036 O\n0.103006 0.123962 0.543964 O\n0.396994 0.876038 0.043964 O\n0.896994 0.623962 0.956036 O\n0.396994 0.623962 0.543964 O\n0.896994 0.876038 0.456036 O\n0.603006 0.123962 0.956036 O\n0.103006 0.376038 0.043964 O\n0.562134 0.378810 0.286394 O\n0.062134 0.121190 0.713606 O\n0.437866 0.878810 0.213606 O\n0.937866 0.621190 0.786394 O\n0.437866 0.621190 0.713606 O\n0.937866 0.878810 0.286394 O\n0.562134 0.121190 0.786394 O\n0.062134 0.378810 0.213606 O\n0.773970 0.209307 0.310320 O\n0.273970 0.290693 0.689680 O\n0.226030 0.709307 0.189680 O\n0.726030 0.790693 0.810320 O\n0.226030 0.790693 0.689680 O\n0.726030 0.709307 0.310320 O\n0.773970 0.290693 0.810320 O\n0.273970 0.209307 0.189680 O\n0.692936 0.134147 0.120246 O\n0.192936 0.365853 0.879754 O\n0.307064 0.634147 0.379754 O\n0.807064 0.865853 0.620246 O\n0.307064 0.865853 0.879754 O\n0.807064 0.634147 0.120246 O\n0.692936 0.365853 0.620246 O\n0.192936 0.134147 0.379754 O\n0.785522 0.182882 0.452837 O\n0.285522 0.317118 0.547163 O\n0.214478 0.682882 0.047163 O\n0.714478 0.817118 0.952837 O\n0.214478 0.817118 0.547163 O\n0.714478 0.682882 0.452837 O\n0.785522 0.317118 0.952837 O\n0.285522 0.182882 0.047163 O\n0.803808 0.351968 0.120514 O\n0.303808 0.148032 0.879486 O\n0.196192 0.851968 0.379486 O\n0.696192 0.648032 0.620514 O\n0.196192 0.648032 0.879486 O\n0.696192 0.851968 0.120514 O\n0.803808 0.148032 0.620514 O\n0.303808 0.351968 0.379486 O\n0.563043 0.178026 0.241184 O\n0.063043 0.321974 0.758816 O\n0.436957 0.678026 0.258816 O\n0.936957 0.821974 0.741184 O\n0.436957 0.821974 0.758816 O\n0.936957 0.678026 0.241184 O\n0.563043 0.321974 0.741184 O\n0.063043 0.178026 0.258816 O\n0.945917 0.188741 0.173358 O\n0.445917 0.311259 0.826642 O\n0.054083 0.688741 0.326642 O\n0.554083 0.811259 0.673358 O\n0.054083 0.811259 0.826642 O\n0.554083 0.688741 0.173358 O\n0.945917 0.311259 0.673358 O\n0.445917 0.188741 0.326642 O\n0.978362 0.181427 0.080306 O\n0.478362 0.318573 0.919694 O\n0.021638 0.681427 0.419694 O\n0.521638 0.818573 0.580306 O\n0.021638 0.818573 0.919694 O\n0.521638 0.681427 0.080306 O\n0.978362 0.318573 0.580306 O\n0.478362 0.181427 0.419694 O\n0.034503 0.304416 0.488816 O\n0.534503 0.195584 0.511184 O\n0.965497 0.804416 0.011184 O\n0.465497 0.695584 0.988816 O\n0.965497 0.695584 0.511184 O\n0.465497 0.804416 0.488816 O\n0.034503 0.195584 0.988816 O\n0.534503 0.304416 0.011184 O\n0.932878 0.403745 0.356988 O\n0.432878 0.096255 0.643012 O\n0.067122 0.903745 0.143012 O\n0.567122 0.596255 0.856988 O\n0.067122 0.596255 0.643012 O\n0.567122 0.903745 0.356988 O\n0.932878 0.096255 0.856988 O\n0.432878 0.403745 0.143012 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.220987795112928,
"density_atomic": 0.07197523447290465,
"volume": 2334.1361960167596,
"volume_molar": 8.366962336561832,
"formula_full": "K24 P24 H32 O88",
"formula_reduced": "K3P3H4O11",
"formula_anonymous": "A3B3C4D11",
"energy": -1084.21485551,
"energy_per_atom": -6.45365985422619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.75885551,
"band_gap": 5.3467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.942000Z",
"spacegroup": 61
},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 0.839364 0.414789 B\n0.465502 0.847573 0.490374 B\n0.934857 0.321969 0.155110 B\n0.472385 0.102452 0.531725 B\n0.465809 0.085387 0.031769 B\n0.223389 0.104523 0.782150 B\n0.980358 0.116993 0.530544 B\n0.454553 0.351700 0.900523 B\n0.727857 0.606544 0.781839 B\n0.712958 0.564098 0.281932 B\n0.474577 0.328641 0.399901 B\n0.717419 0.090819 0.781414 B\n0.986398 0.355126 0.658463 B\n0.224250 0.591666 0.781997 B\n0.205493 0.064842 0.283297 B\n0.456742 0.824371 0.989809 B\n0.707903 0.072182 0.282619 B\n0.953443 0.066258 0.031662 B\n0.465878 0.580250 0.033773 B\n0.962418 0.572495 0.031660 B\n0.216774 0.574572 0.282922 B\n0.412605 0.938798 0.709669 O\n0.571483 0.627403 0.607071 O\n0.072961 0.631983 0.610127 O\n0.932896 0.925448 0.688195 O\n0.557612 0.119561 0.609023 O\n0.617936 0.915974 0.470707 O\n0.938609 0.418241 0.381481 O\n0.375071 0.771465 0.431484 O\n0.389999 0.887777 0.182154 O\n0.396331 0.399854 0.376756 O\n0.831267 0.245336 0.101229 O\n0.493547 0.251952 0.343965 O\n0.891086 0.407390 0.846360 O\n0.063293 0.915234 0.472113 O\n0.507713 0.749736 0.215864 O\n0.881298 0.332758 0.240010 O\n0.823869 0.765417 0.437703 O\n0.082694 0.429110 0.600263 O\n0.030853 0.271268 0.345116 O\n0.879134 0.892153 0.219591 O\n0.541966 0.086051 0.110171 O\n0.053680 0.790166 0.720961 O\n0.076099 0.602646 0.782055 O\n0.057682 0.119035 0.608866 O\n0.048573 0.350772 0.742133 O\n0.590669 0.428072 0.622403 O\n0.585729 0.628969 0.782488 O\n0.302180 0.557330 0.033383 O\n0.060139 0.118007 0.453321 O\n0.899196 0.841796 0.828988 O\n0.547397 0.099492 0.453994 O\n0.801411 0.558358 0.031010 O\n0.540205 0.336241 0.484613 O\n0.335742 0.289087 0.594574 O\n0.433349 0.428743 0.846015 O\n0.400292 0.853903 0.572309 O\n0.556828 0.107009 0.956645 O\n0.081821 0.388271 0.126476 O\n0.070549 0.108015 0.783177 O\n0.031417 0.063704 0.109044 O\n0.835122 0.286746 0.636759 O\n0.065589 0.088344 0.280764 O\n0.043162 0.090885 0.955786 O\n0.545065 0.903241 0.933096 O\n0.990063 0.751369 0.188932 O\n0.317771 0.243997 0.119850 O\n0.585572 0.124815 0.782744 O\n0.576264 0.384470 0.104933 O\n0.519608 0.792025 0.693787 O\n0.549398 0.586104 0.111315 O\n0.076240 0.597883 0.281834 O\n0.102216 0.902242 0.938538 O\n0.531406 0.281741 0.874261 O\n0.986151 0.260086 0.880507 O\n0.047195 0.584839 0.108880 O\n0.390622 0.341451 0.985584 O\n0.307729 0.753597 0.967924 O\n0.321241 0.590962 0.531709 O\n0.780897 0.549025 0.204628 O\n0.823420 0.113377 0.531080 O\n0.564699 0.576824 0.283605 O\n0.788152 0.076256 0.359903 O\n0.041094 0.574434 0.954185 O\n0.552268 0.599756 0.956992 O\n0.027162 0.835863 0.329381 O\n0.552298 0.072998 0.281358 O\n0.791941 0.050231 0.030752 O\n0.276285 0.053810 0.204898 O\n0.794225 0.586252 0.858272 O\n0.521397 0.816334 0.072109 O\n0.302894 0.063630 0.030683 O\n0.778009 0.061219 0.856739 O\n0.291706 0.572480 0.361383 O\n0.794814 0.571384 0.359308 O\n0.277356 0.055752 0.361057 O\n0.824160 0.590794 0.532089 O\n0.295388 0.086879 0.858049 O\n0.792055 0.086548 0.703559 O\n0.555361 0.595320 0.454523 O\n0.066034 0.616952 0.454616 O\n0.782231 0.066378 0.204870 O\n0.285359 0.554753 0.207383 O\n0.306971 0.115502 0.704795 O\n0.309773 0.086098 0.534139 O\n0.299700 0.588324 0.859577 O\n0.853724 0.757858 0.969288 O\n0.301352 0.586462 0.703927 O\n0.804285 0.600864 0.704345 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Na-O",
"density": 2.421470747535384,
"density_atomic": 0.10164822133501518,
"volume": 1652.7588755960687,
"volume_molar": 5.924492018558842,
"formula_full": "Na16 Be32 B32 O88",
"formula_reduced": "Na2Be4B4O11",
"formula_anonymous": "A2B4C4D11",
"energy": -1273.97263267,
"energy_per_atom": -7.583170432559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1213.51663267,
"band_gap": 4.983300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.615000Z",
"spacegroup": 1
},
{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
"structure_string": "Yb8 P24 O136\n1.0\n10.135589 0.000000 0.000000\n0.000000 15.548147 0.000000\n0.000000 0.000000 19.808838\nYb P O\n8 24 136\ndirect\n0.092598 0.880683 0.509429 Yb\n0.592598 0.619317 0.490571 Yb\n0.907402 0.380683 0.990571 Yb\n0.407402 0.119317 0.009429 Yb\n0.154769 0.559494 0.211942 Yb\n0.654769 0.940506 0.788058 Yb\n0.845231 0.059494 0.288058 Yb\n0.345231 0.440506 0.711942 Yb\n0.859667 0.850135 0.640428 P\n0.359667 0.649865 0.359572 P\n0.140333 0.350135 0.859572 P\n0.640333 0.149865 0.140428 P\n0.876994 0.707313 0.549417 P\n0.376994 0.792687 0.450583 P\n0.123006 0.207313 0.950583 P\n0.623006 0.292687 0.049417 P\n0.806839 0.540568 0.612060 P\n0.306839 0.959432 0.387940 P\n0.193161 0.040568 0.887940 P\n0.693161 0.459432 0.112060 P\n0.566176 0.616917 0.665811 P\n0.066176 0.883083 0.334189 P\n0.433824 0.116917 0.834189 P\n0.933824 0.383083 0.165811 P\n0.624528 0.719830 0.791420 P\n0.124528 0.780170 0.208580 P\n0.375472 0.219830 0.708580 P\n0.875472 0.280170 0.291420 P\n0.900043 0.793087 0.787515 P\n0.400043 0.706913 0.212485 P\n0.099957 0.293087 0.712485 P\n0.599957 0.206913 0.287515 P\n0.793113 0.773332 0.602313 O\n0.293113 0.726668 0.397687 O\n0.206887 0.273332 0.897687 O\n0.706887 0.226668 0.102313 O\n0.900351 0.625418 0.597057 O\n0.400351 0.874582 0.402943 O\n0.099649 0.125418 0.902943 O\n0.599649 0.374582 0.097057 O\n0.713525 0.577630 0.672667 O\n0.213525 0.922370 0.327333 O\n0.286475 0.077630 0.827333 O\n0.786475 0.422370 0.172667 O\n0.575134 0.699424 0.715225 O\n0.075134 0.800576 0.284775 O\n0.424866 0.199424 0.784775 O\n0.924866 0.300576 0.215225 O\n0.784563 0.720389 0.782697 O\n0.284563 0.779611 0.217303 O\n0.215437 0.220389 0.717303 O\n0.715437 0.279611 0.282697 O\n0.926608 0.813385 0.704463 O\n0.426608 0.686615 0.295537 O\n0.073392 0.313385 0.795537 O\n0.573392 0.186615 0.204463 O\n0.940852 0.909481 0.599527 O\n0.440852 0.590519 0.400473 O\n0.059148 0.409481 0.900473 O\n0.559148 0.090519 0.099527 O\n0.720238 0.894554 0.673118 O\n0.220238 0.605446 0.326882 O\n0.279762 0.394554 0.826882 O\n0.779762 0.105446 0.173118 O\n0.007239 0.748982 0.536878 O\n0.507239 0.751018 0.463122 O\n0.992761 0.248982 0.963122 O\n0.492761 0.251018 0.036878 O\n0.783611 0.688688 0.493439 O\n0.283611 0.811312 0.506561 O\n0.216389 0.188688 0.006561 O\n0.716389 0.311312 0.993439 O\n0.896438 0.473850 0.640938 O\n0.396438 0.026150 0.359062 O\n0.103562 0.973850 0.859062 O\n0.603562 0.526150 0.140938 O\n0.722168 0.522151 0.551114 O\n0.222168 0.977849 0.448886 O\n0.277832 0.022151 0.948886 O\n0.777832 0.477849 0.051114 O\n0.469870 0.552294 0.693127 O\n0.969870 0.947706 0.306873 O\n0.530130 0.052294 0.806873 O\n0.030130 0.447706 0.193127 O\n0.541469 0.652019 0.596440 O\n0.041469 0.847981 0.403560 O\n0.458531 0.152019 0.903560 O\n0.958531 0.347981 0.096440 O\n0.576921 0.809747 0.806477 O\n0.076921 0.690253 0.193523 O\n0.423079 0.309747 0.693523 O\n0.923079 0.190253 0.306477 O\n0.587333 0.646464 0.836877 O\n0.087333 0.853536 0.163123 O\n0.412667 0.146464 0.663123 O\n0.912667 0.353536 0.336877 O\n0.842997 0.875339 0.814409 O\n0.342997 0.624661 0.185591 O\n0.157003 0.375339 0.685591 O\n0.657003 0.124661 0.314409 O\n0.022449 0.752065 0.811495 O\n0.522449 0.747935 0.188505 O\n0.977551 0.252065 0.688505 O\n0.477551 0.247935 0.311495 O\n0.963179 0.582474 0.915165 O\n0.463179 0.917526 0.084835 O\n0.036821 0.082474 0.584835 O\n0.536821 0.417526 0.415165 O\n0.342819 0.520151 0.532663 O\n0.842819 0.979849 0.467337 O\n0.657181 0.020151 0.967337 O\n0.157181 0.479849 0.032663 O\n0.340148 0.920184 0.617549 O\n0.840148 0.579816 0.382451 O\n0.659852 0.420184 0.882451 O\n0.159852 0.079816 0.117549 O\n0.329391 0.887270 0.751007 O\n0.829391 0.612730 0.248993 O\n0.670609 0.387270 0.748993 O\n0.170609 0.112730 0.251007 O\n0.286746 0.483572 0.825593 O\n0.786746 0.016428 0.174407 O\n0.713254 0.983572 0.674407 O\n0.213254 0.516428 0.325593 O\n0.634652 0.953494 0.935365 O\n0.134652 0.546506 0.064635 O\n0.365348 0.453494 0.564635 O\n0.865348 0.046506 0.435365 O\n0.169544 0.596009 0.674998 O\n0.669544 0.903991 0.325002 O\n0.830456 0.096009 0.825002 O\n0.330456 0.403991 0.174998 O\n0.203159 0.649649 0.632720 O\n0.703159 0.850351 0.367280 O\n0.796841 0.149649 0.867280 O\n0.296841 0.350351 0.132720 O\n0.577581 0.008167 0.536095 O\n0.077581 0.491833 0.463905 O\n0.422419 0.508167 0.963905 O\n0.922419 0.991833 0.036095 O\n0.901512 0.524942 0.818721 O\n0.401512 0.975058 0.181279 O\n0.098488 0.024942 0.681279 O\n0.598488 0.475058 0.318721 O\n0.445853 0.884140 0.607622 O\n0.945853 0.615860 0.392378 O\n0.554147 0.384140 0.892378 O\n0.054147 0.115860 0.107622 O\n0.966232 0.931776 0.002876 O\n0.466232 0.568224 0.997124 O\n0.033768 0.431776 0.497124 O\n0.533768 0.068224 0.502876 O\n0.975285 0.578141 0.850467 O\n0.475285 0.921859 0.149533 O\n0.024715 0.078141 0.649533 O\n0.524715 0.421859 0.350467 O\n0.674734 0.685701 0.947586 O\n0.174734 0.814299 0.052414 O\n0.325266 0.185701 0.552414 O\n0.825266 0.314299 0.447586 O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Yb",
"density": 2.289260649877245,
"density_atomic": 0.05381739249202587,
"volume": 3121.667405660588,
"volume_molar": 11.189952692138144,
"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
"formula_anonymous": "AB3C17",
"energy": -1029.96498847,
"energy_per_atom": -6.130743978988095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.96498847,
"band_gap": 0.0893000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.6828098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 0.067293 H\n0.148318 0.567759 0.432669 H\n0.342275 0.821976 0.943974 H\n0.342300 0.678022 0.556004 H\n0.659361 0.678149 0.055255 H\n0.659398 0.821859 0.444745 H\n0.851677 0.067755 0.932661 H\n0.851698 0.432267 0.567301 H\n0.145311 0.436162 0.070823 H\n0.145376 0.063883 0.429164 H\n0.340591 0.321860 0.944746 H\n0.340627 0.178142 0.555247 H\n0.657690 0.178021 0.056000 H\n0.657713 0.321977 0.443975 H\n0.603807 0.868890 0.824323 O\n0.704050 0.610522 0.837141 O\n0.408062 0.560648 0.827795 O\n0.940739 0.524602 0.949127 O\n0.248930 0.558024 0.943627 O\n0.552303 0.520183 0.943673 O\n0.603838 0.631109 0.675662 O\n0.704067 0.889485 0.662850 O\n0.408073 0.939365 0.672186 O\n0.940798 0.975434 0.550848 O\n0.248965 0.941987 0.556347 O\n0.552329 0.979817 0.556313 O\n0.392671 0.627698 0.174423 O\n0.298417 0.890831 0.163517 O\n0.592905 0.945033 0.170965 O\n0.059979 0.973653 0.050750 O\n0.752234 0.945482 0.055772 O\n0.446723 0.980597 0.056366 O\n0.392694 0.872312 0.325560 O\n0.298438 0.609173 0.336468 O\n0.592919 0.554979 0.329017 O\n0.060003 0.526372 0.449226 O\n0.752261 0.554535 0.444209 O\n0.446751 0.519410 0.443619 O\n0.127174 0.632400 0.826803 O\n0.197986 0.880363 0.836908 O\n0.914818 0.812761 0.823699 O\n0.434458 0.775789 0.949766 O\n0.749608 0.812395 0.947886 O\n0.055829 0.771581 0.942503 O\n0.127183 0.867619 0.673170 O\n0.198004 0.619658 0.663072 O\n0.914841 0.687248 0.676279 O\n0.434476 0.724212 0.550219 O\n0.749632 0.687618 0.552094 O\n0.055848 0.728439 0.557472 O\n0.869644 0.866748 0.172182 O\n0.803749 0.616882 0.161365 O\n0.084702 0.690119 0.175451 O\n0.567202 0.724910 0.050583 O\n0.250259 0.689612 0.051700 O\n0.942890 0.728788 0.056151 O\n0.869659 0.633263 0.327795 O\n0.803778 0.883135 0.338603 O\n0.084725 0.809877 0.324523 O\n0.567234 0.775096 0.449408 O\n0.250286 0.810393 0.448279 O\n0.942915 0.771240 0.443823 O\n0.607303 0.372312 0.825559 O\n0.701560 0.109170 0.836470 O\n0.407076 0.054981 0.829018 O\n0.939991 0.026370 0.949226 O\n0.247734 0.054537 0.944207 O\n0.553242 0.019409 0.943618 O\n0.607327 0.127696 0.674425 O\n0.701573 0.390829 0.663516 O\n0.407088 0.445032 0.670966 O\n0.940014 0.473653 0.550752 O\n0.247758 0.445483 0.555773 O\n0.553269 0.480594 0.556365 O\n0.396158 0.131111 0.175661 O\n0.295927 0.389484 0.162849 O\n0.591918 0.439363 0.172183 O\n0.059190 0.475439 0.050847 O\n0.751027 0.441986 0.056347 O\n0.447665 0.479816 0.056311 O\n0.396186 0.368892 0.324325 O\n0.295942 0.110521 0.337143 O\n0.591933 0.060649 0.327797 O\n0.059248 0.024598 0.449129 O\n0.751063 0.058023 0.443628 O\n0.447698 0.020184 0.443674 O\n0.130335 0.133267 0.827796 O\n0.196217 0.383133 0.838601 O\n0.915269 0.309875 0.824521 O\n0.432753 0.275098 0.949407 O\n0.749707 0.310395 0.948277 O\n0.057079 0.271240 0.943823 O\n0.130347 0.366750 0.672183 O\n0.196244 0.116882 0.661366 O\n0.915293 0.190117 0.675453 O\n0.432786 0.224908 0.550581 O\n0.749733 0.189610 0.551700 O\n0.057100 0.228787 0.556152 O\n0.872808 0.367618 0.173169 O\n0.801990 0.119657 0.163072 O\n0.085154 0.187248 0.176278 O\n0.565519 0.224211 0.050218 O\n0.250359 0.187621 0.052094 O\n0.944143 0.228441 0.057472 O\n0.872824 0.132398 0.326805 O\n0.802012 0.380362 0.336908 O\n0.085179 0.312760 0.323701 O\n0.565539 0.275794 0.449765 O\n0.250382 0.312394 0.447888 O\n0.944161 0.271582 0.442504 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.8033195348858344,
"density_atomic": 0.09179108634897076,
"volume": 1830.2430735082346,
"volume_molar": 6.560703222429534,
"formula_full": "K2 Na6 Al24 Si24 H16 O96",
"formula_reduced": "KNa3Al12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1261.47442791,
"energy_per_atom": -7.508776356607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1195.52242791,
"band_gap": 4.6937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.184000Z",
"spacegroup": 13
},
{
"id": "mp-850027",
"created_at": "2022-09-04T14:45:21.865673Z",
"structure_string": "Cu8 H96 N16 O16 F32\n1.0\n7.324229 0.000000 -0.072005\n0.000000 6.789581 0.000000\n-1.600319 0.000000 28.244901\nCu H N O F\n8 96 16 16 32\ndirect\n0.130317 0.253513 0.938150 Cu\n0.144484 0.927062 0.310898 Cu\n0.369683 0.753513 0.561850 Cu\n0.355516 0.427062 0.189102 Cu\n0.644484 0.572938 0.810898 Cu\n0.630317 0.246487 0.438150 Cu\n0.855516 0.072938 0.689102 Cu\n0.869683 0.746487 0.061850 Cu\n0.991195 0.779216 0.851000 H\n0.970270 0.510083 0.770305 H\n0.997579 0.556042 0.602835 H\n0.005973 0.285090 0.850096 H\n0.019576 0.263824 0.478809 H\n0.082137 0.665972 0.732781 H\n0.134351 0.882771 0.894373 H\n0.023991 0.937780 0.401031 H\n0.096005 0.638519 0.894981 H\n0.105268 0.411209 0.728174 H\n0.106217 0.413247 0.345327 H\n0.160682 0.374872 0.520629 H\n0.142852 0.128505 0.519346 H\n0.216740 0.738774 0.851771 H\n0.340766 0.524892 0.807840 H\n0.227433 0.285143 0.852395 H\n0.121592 0.631334 0.375204 H\n0.132915 0.053304 0.224654 H\n0.132840 0.818480 0.223600 H\n0.135718 0.139530 0.024881 H\n0.116078 0.376054 0.024205 H\n0.235231 0.437719 0.397935 H\n0.250244 0.922068 0.396312 H\n0.272567 0.785143 0.647605 H\n0.159234 0.024892 0.692160 H\n0.283260 0.238774 0.648229 H\n0.357148 0.628505 0.980654 H\n0.247754 0.254702 0.474970 H\n0.339318 0.874872 0.979371 H\n0.252246 0.754702 0.025030 H\n0.249756 0.422068 0.103688 H\n0.264769 0.937719 0.102065 H\n0.394732 0.911209 0.771826 H\n0.403995 0.138519 0.605019 H\n0.365649 0.382771 0.605627 H\n0.417863 0.165972 0.767219 H\n0.383922 0.876054 0.475795 H\n0.364282 0.639530 0.475119 H\n0.367160 0.318480 0.276400 H\n0.494027 0.785090 0.649904 H\n0.367085 0.553304 0.275346 H\n0.378408 0.131334 0.124796 H\n0.502421 0.056042 0.897165 H\n0.519576 0.236176 0.978809 H\n0.529730 0.010083 0.729695 H\n0.393783 0.913247 0.154673 H\n0.508805 0.279216 0.649000 H\n0.523991 0.562220 0.901031 H\n0.476009 0.437780 0.098969 H\n0.491195 0.720784 0.351000 H\n0.606217 0.086753 0.845327 H\n0.470270 0.989917 0.270305 H\n0.480424 0.763824 0.021191 H\n0.497579 0.943958 0.102835 H\n0.621592 0.868666 0.875204 H\n0.632915 0.446696 0.724654 H\n0.505973 0.214910 0.350096 H\n0.632840 0.681520 0.723600 H\n0.635718 0.360470 0.524881 H\n0.616078 0.123946 0.524205 H\n0.582137 0.834028 0.232781 H\n0.634351 0.617229 0.394373 H\n0.596005 0.861481 0.394981 H\n0.605268 0.088791 0.228174 H\n0.735231 0.062281 0.897935 H\n0.750244 0.577932 0.896312 H\n0.747754 0.245298 0.974970 H\n0.660682 0.125128 0.020629 H\n0.752246 0.745298 0.525030 H\n0.642852 0.371495 0.019346 H\n0.716740 0.761226 0.351771 H\n0.840766 0.975108 0.307840 H\n0.727433 0.214857 0.352395 H\n0.749756 0.077932 0.603688 H\n0.764769 0.562281 0.602065 H\n0.883922 0.623946 0.975795 H\n0.864282 0.860470 0.975119 H\n0.867160 0.181520 0.776400 H\n0.867085 0.946696 0.775346 H\n0.878408 0.368666 0.624796 H\n0.772567 0.714857 0.147605 H\n0.659234 0.475108 0.192160 H\n0.783260 0.261226 0.148229 H\n0.857148 0.871495 0.480654 H\n0.839318 0.625128 0.479371 H\n0.893783 0.586753 0.654673 H\n0.894732 0.588791 0.271826 H\n0.903995 0.361481 0.105018 H\n0.976009 0.062220 0.598969 H\n0.865649 0.117229 0.105627 H\n0.917863 0.334028 0.267219 H\n0.980424 0.736176 0.521191 H\n0.994027 0.714910 0.149904 H\n0.002421 0.443958 0.397165 H\n0.029730 0.489917 0.229695 H\n0.008805 0.220784 0.149000 H\n0.109735 0.760084 0.873828 N\n0.056235 0.529722 0.744319 N\n0.115026 0.477573 0.378291 N\n0.143651 0.253340 0.497808 N\n0.443765 0.029722 0.755681 N\n0.390265 0.260084 0.626172 N\n0.356349 0.753340 0.002192 N\n0.384974 0.977573 0.121709 N\n0.615026 0.022427 0.878291 N\n0.643651 0.246660 0.997808 N\n0.609735 0.739916 0.373828 N\n0.556235 0.970278 0.244319 N\n0.856349 0.746660 0.502192 N\n0.884974 0.522427 0.621709 N\n0.943765 0.470278 0.255681 N\n0.890265 0.239916 0.126172 N\n0.120277 0.237176 0.868977 O\n0.133610 0.883600 0.379514 O\n0.098206 0.933449 0.243420 O\n0.170949 0.264487 0.006966 O\n0.379723 0.737176 0.631023 O\n0.329051 0.764487 0.493034 O\n0.401795 0.433449 0.256580 O\n0.366390 0.383600 0.120486 O\n0.633610 0.616400 0.879514 O\n0.598206 0.566551 0.743420 O\n0.670949 0.235513 0.506966 O\n0.620277 0.262824 0.368977 O\n0.829051 0.735513 0.993034 O\n0.901794 0.066551 0.756580 O\n0.866390 0.116400 0.620486 O\n0.879723 0.762824 0.131023 O\n0.123977 0.863715 0.685327 F\n0.153839 0.196917 0.690664 F\n0.054435 0.529346 0.064042 F\n0.098884 0.002374 0.570929 F\n0.099602 0.970521 0.056495 F\n0.170559 0.550024 0.560757 F\n0.166007 0.664247 0.181351 F\n0.329441 0.050024 0.939243 F\n0.166557 0.208338 0.188965 F\n0.401116 0.502374 0.929071 F\n0.333443 0.708338 0.311035 F\n0.346161 0.696917 0.809336 F\n0.333993 0.164247 0.318649 F\n0.376023 0.363715 0.814673 F\n0.400398 0.470521 0.443505 F\n0.445565 0.029346 0.435958 F\n0.554435 0.970654 0.564042 F\n0.599602 0.529479 0.556495 F\n0.623977 0.636285 0.185327 F\n0.666007 0.835753 0.681351 F\n0.653839 0.303083 0.190664 F\n0.666557 0.291662 0.688965 F\n0.598884 0.497626 0.070929 F\n0.833443 0.791662 0.811035 F\n0.670559 0.949976 0.060757 F\n0.833993 0.335753 0.818649 F\n0.829441 0.449976 0.439243 F\n0.900398 0.029479 0.943505 F\n0.901116 0.997626 0.429071 F\n0.945565 0.470654 0.935958 F\n0.846161 0.803083 0.309336 F\n0.876023 0.136285 0.314673 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 2.0028499905491013,
"density_atomic": 0.1196757926536519,
"volume": 1403.7926657916603,
"volume_molar": 5.032045851936318,
"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -829.8022380200001,
"energy_per_atom": -4.939299035833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.25023802,
"band_gap": 0.0113,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9762517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.292000Z",
"spacegroup": 14
},
{
"id": "mp-1197795",
"created_at": "2022-09-04T14:48:06.472791Z",
"structure_string": "Rb8 B40 H100 N20\n1.0\n9.092910 0.000000 0.000000\n0.000000 14.444120 0.000000\n0.000000 0.000000 14.445495\nRb B H N\n8 40 100 20\ndirect\n0.986609 0.841855 0.570609 Rb\n0.513391 0.658145 0.070609 Rb\n0.486609 0.158145 0.429391 Rb\n0.013391 0.341855 0.929391 Rb\n0.013391 0.158145 0.429391 Rb\n0.486609 0.341855 0.929391 Rb\n0.513391 0.841855 0.570609 Rb\n0.986609 0.658145 0.070609 Rb\n0.250000 0.659986 0.684680 B\n0.250000 0.840014 0.184680 B\n0.750000 0.340014 0.315320 B\n0.750000 0.159986 0.815320 B\n0.250000 0.538995 0.912141 B\n0.250000 0.961005 0.412141 B\n0.750000 0.461005 0.087859 B\n0.750000 0.038995 0.587859 B\n0.149312 0.680097 0.781808 B\n0.350688 0.819903 0.281808 B\n0.649312 0.319903 0.218192 B\n0.850688 0.180097 0.718192 B\n0.850688 0.319903 0.218192 B\n0.649312 0.180097 0.718192 B\n0.350688 0.680097 0.781808 B\n0.149312 0.819903 0.281808 B\n0.149217 0.568106 0.722184 B\n0.350783 0.931894 0.222184 B\n0.649217 0.431894 0.277816 B\n0.850783 0.068106 0.777816 B\n0.850783 0.431894 0.277816 B\n0.649217 0.068106 0.777816 B\n0.350783 0.568106 0.722184 B\n0.149217 0.931894 0.222184 B\n0.250000 0.495918 0.802385 B\n0.250000 0.004082 0.302385 B\n0.750000 0.504082 0.197615 B\n0.750000 0.995918 0.697615 B\n0.107756 0.574972 0.844428 B\n0.392244 0.925028 0.344428 B\n0.607756 0.425028 0.155572 B\n0.892244 0.074972 0.655572 B\n0.892244 0.425028 0.155572 B\n0.607756 0.074972 0.655572 B\n0.392244 0.574972 0.844428 B\n0.107756 0.925028 0.344428 B\n0.250000 0.653964 0.886407 B\n0.250000 0.846036 0.386407 B\n0.750000 0.346036 0.113593 B\n0.750000 0.153964 0.613593 B\n0.250000 0.699297 0.611443 H\n0.250000 0.800703 0.111443 H\n0.750000 0.300703 0.388557 H\n0.750000 0.199297 0.888557 H\n0.250000 0.500542 0.985828 H\n0.250000 0.999458 0.485828 H\n0.750000 0.499458 0.014172 H\n0.750000 0.000542 0.514172 H\n0.061100 0.742480 0.783645 H\n0.438900 0.757520 0.283645 H\n0.561100 0.257520 0.216355 H\n0.938900 0.242480 0.716355 H\n0.938900 0.257520 0.216355 H\n0.561100 0.242480 0.716355 H\n0.438900 0.742480 0.783645 H\n0.061100 0.757520 0.283645 H\n0.060396 0.532292 0.671499 H\n0.439604 0.967708 0.171499 H\n0.560396 0.467708 0.328501 H\n0.939604 0.032292 0.828501 H\n0.939604 0.467708 0.328501 H\n0.560396 0.032292 0.828501 H\n0.439604 0.532292 0.671499 H\n0.060396 0.967708 0.171499 H\n0.250000 0.413444 0.789346 H\n0.250000 0.086556 0.289346 H\n0.750000 0.586556 0.210654 H\n0.750000 0.913444 0.710654 H\n0.982989 0.561693 0.869446 H\n0.517011 0.938307 0.369446 H\n0.482989 0.438307 0.130554 H\n0.017011 0.061693 0.630554 H\n0.017011 0.438307 0.130554 H\n0.482989 0.061693 0.630554 H\n0.517011 0.561693 0.869446 H\n0.982989 0.938307 0.369446 H\n0.250000 0.710157 0.948407 H\n0.250000 0.789843 0.448407 H\n0.750000 0.289843 0.051593 H\n0.750000 0.210157 0.551593 H\n0.087373 0.661859 0.423032 H\n0.412627 0.838141 0.923032 H\n0.587373 0.338141 0.576968 H\n0.912627 0.161859 0.076968 H\n0.912627 0.338141 0.576968 H\n0.587373 0.161859 0.076968 H\n0.412627 0.661859 0.423032 H\n0.087373 0.838141 0.923032 H\n0.952641 0.588132 0.435610 H\n0.547359 0.911868 0.935610 H\n0.452641 0.411868 0.564390 H\n0.047359 0.088132 0.064390 H\n0.047359 0.411868 0.564390 H\n0.452641 0.088132 0.064390 H\n0.547359 0.588132 0.435610 H\n0.952641 0.911868 0.935610 H\n0.061578 0.611347 0.523570 H\n0.438422 0.888653 0.023570 H\n0.561578 0.388653 0.476430 H\n0.938422 0.111347 0.976430 H\n0.938422 0.388653 0.476430 H\n0.561578 0.111347 0.976430 H\n0.438422 0.611347 0.523570 H\n0.061578 0.888653 0.023570 H\n0.750000 0.843024 0.371939 H\n0.750000 0.656976 0.871939 H\n0.250000 0.156976 0.628061 H\n0.250000 0.343024 0.128061 H\n0.839429 0.752348 0.412600 H\n0.660571 0.747652 0.912600 H\n0.339429 0.247652 0.587400 H\n0.160571 0.252348 0.087400 H\n0.160571 0.247652 0.587400 H\n0.339429 0.252348 0.087400 H\n0.660571 0.752348 0.412600 H\n0.839429 0.747652 0.912600 H\n0.839905 0.670310 0.691237 H\n0.660095 0.829690 0.191237 H\n0.339905 0.329690 0.308763 H\n0.160095 0.170310 0.808763 H\n0.160095 0.329690 0.308763 H\n0.339905 0.170310 0.808763 H\n0.660095 0.670310 0.691237 H\n0.839905 0.829690 0.191237 H\n0.750000 0.650364 0.595065 H\n0.750000 0.849636 0.095065 H\n0.250000 0.349636 0.404935 H\n0.250000 0.150364 0.904935 H\n0.160472 0.958922 0.734146 H\n0.339528 0.541078 0.234146 H\n0.660472 0.041078 0.265854 H\n0.839528 0.458922 0.765854 H\n0.839528 0.041078 0.265854 H\n0.660472 0.458922 0.765854 H\n0.339528 0.958922 0.734146 H\n0.160472 0.541078 0.234146 H\n0.250000 0.862289 0.755995 H\n0.250000 0.637711 0.255995 H\n0.750000 0.137711 0.244005 H\n0.750000 0.362289 0.744005 H\n0.008105 0.640273 0.468318 N\n0.491895 0.859727 0.968318 N\n0.508105 0.359727 0.531682 N\n0.991895 0.140273 0.031682 N\n0.991895 0.359727 0.531682 N\n0.508105 0.140273 0.031682 N\n0.491895 0.640273 0.468318 N\n0.008105 0.859727 0.968318 N\n0.750000 0.794260 0.423149 N\n0.750000 0.705740 0.923149 N\n0.250000 0.205740 0.576851 N\n0.250000 0.294260 0.076851 N\n0.750000 0.690253 0.653487 N\n0.750000 0.809747 0.153487 N\n0.250000 0.309747 0.346513 N\n0.250000 0.190253 0.846513 N\n0.250000 0.920259 0.715209 N\n0.250000 0.579741 0.215209 N\n0.750000 0.079741 0.284791 N\n0.750000 0.420259 0.784791 N\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Rb",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Rb",
"density": 1.3103174239494688,
"density_atomic": 0.08854883934847065,
"volume": 1897.2580695141723,
"volume_molar": 6.800925686107268,
"formula_full": "Rb8 B40 H100 N20",
"formula_reduced": "Rb2B10(H5N)5",
"formula_anonymous": "A2B5C10D25",
"energy": -841.2801189400001,
"energy_per_atom": -5.007619755595239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.06011894,
"band_gap": 3.8973,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.702000Z",
"spacegroup": 62
},
{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 Cu\n0.108147 0.301115 0.676381 Cu\n0.327693 0.675348 0.815341 Cu\n0.324652 0.652345 0.482008 Cu\n0.347655 0.672307 0.148675 Cu\n0.167691 0.312247 0.350680 Cu\n0.216431 0.397623 0.045547 Cu\n0.602377 0.818807 0.712214 Cu\n0.301115 0.192969 0.843048 Cu\n0.312247 0.144556 0.517347 Cu\n0.687753 0.855444 0.017347 Cu\n0.698885 0.807031 0.343048 Cu\n0.397623 0.181193 0.212214 Cu\n0.783569 0.602377 0.545547 Cu\n0.832309 0.687753 0.850680 Cu\n0.652345 0.327693 0.648675 Cu\n0.675348 0.347655 0.982008 Cu\n0.672307 0.324652 0.315341 Cu\n0.891853 0.698885 0.176381 Cu\n0.818807 0.216431 0.878880 Cu\n0.807031 0.108147 0.509714 Cu\n0.855444 0.167691 0.184013 Cu\n0.176854 0.853197 0.814764 P\n0.127887 0.778934 0.507981 P\n0.225959 0.887737 0.145658 P\n0.112263 0.338222 0.812324 P\n0.328197 0.688471 0.008162 P\n0.146803 0.323657 0.481431 P\n0.311529 0.639726 0.674828 P\n0.360274 0.671803 0.341495 P\n0.221066 0.348953 0.174648 P\n0.651047 0.872113 0.841315 P\n0.338222 0.225959 0.978991 P\n0.323657 0.176854 0.648097 P\n0.676343 0.823146 0.148097 P\n0.661778 0.774041 0.478991 P\n0.348953 0.127887 0.341315 P\n0.778934 0.651047 0.674648 P\n0.639726 0.328197 0.841495 P\n0.688471 0.360274 0.174828 P\n0.853197 0.676343 0.981431 P\n0.671803 0.311529 0.508162 P\n0.887737 0.661778 0.312324 P\n0.774041 0.112263 0.645658 P\n0.872113 0.221066 0.007981 P\n0.823146 0.146803 0.314764 P\n0.014658 0.713399 0.800702 O\n0.152131 0.977057 0.846211 O\n0.017142 0.688022 0.559044 O\n0.131007 0.935590 0.495825 O\n0.197254 0.996679 0.186284 O\n0.075700 0.729672 0.134777 O\n0.067391 0.672913 0.452591 O\n0.268477 0.912718 0.755743 O\n0.287619 0.970165 0.086188 O\n0.154340 0.634014 0.681608 O\n0.208659 0.714381 0.974380 O\n0.277993 0.815780 0.856627 O\n0.211382 0.651727 0.312851 O\n0.293526 0.813583 0.523616 O\n0.029835 0.317454 0.752855 O\n0.353880 0.863147 0.174377 O\n0.136853 0.490733 0.841043 O\n0.003321 0.200574 0.852950 O\n0.087282 0.355759 0.422409 O\n0.022943 0.175073 0.512878 O\n0.250179 0.612225 0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 O\n0.462213 0.277993 0.689960 O\n0.394478 0.067391 0.285925 O\n0.479943 0.293526 0.356949 O\n0.688022 0.670880 0.725711 O\n0.713399 0.698741 0.967369 O\n0.804583 0.868993 0.829158 O\n0.494277 0.208659 0.807714 O\n0.672913 0.605522 0.619258 O\n0.729672 0.653972 0.301444 O\n0.799426 0.802746 0.519617 O\n0.824927 0.847869 0.179544 O\n0.634014 0.479674 0.848275 O\n0.520326 0.154340 0.514942 O\n0.559654 0.211382 0.146185 O\n0.651727 0.440346 0.479518 O\n0.612225 0.362046 0.236327 O\n0.714381 0.505723 0.141047 O\n0.637954 0.250179 0.902993 O\n0.813583 0.520057 0.690282 O\n0.815780 0.537787 0.023293 O\n0.935590 0.804583 0.662492 O\n0.749821 0.387775 0.569660 O\n0.977057 0.824927 0.012878 O\n0.912718 0.644241 0.922409 O\n0.996679 0.799426 0.352950 O\n0.863147 0.509267 0.341043 O\n0.646120 0.136853 0.674377 O\n0.970165 0.682546 0.252855 O\n0.706474 0.186417 0.023616 O\n0.788618 0.348273 0.812851 O\n0.722007 0.184220 0.356627 O\n0.791341 0.285619 0.474380 O\n0.845660 0.365986 0.181608 O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
"energy_per_atom": -6.587925973928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81956362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.3982511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-653973",
"created_at": "2022-09-04T14:40:32.411837Z",
"structure_string": "K24 Zn24 P24 O96\n1.0\n9.236239 -15.997635 0.000000\n9.236239 15.997635 0.000000\n0.000000 0.000000 8.649096\nK Zn P O\n24 24 24 96\ndirect\n0.480461 0.000089 0.927346 K\n0.194777 0.334428 0.418102 K\n0.519628 0.519539 0.927346 K\n0.805223 0.665572 0.918102 K\n0.151660 0.330881 0.928061 K\n0.333333 0.666667 0.420725 K\n0.665572 0.860349 0.418102 K\n0.330881 0.179221 0.428061 K\n0.666667 0.333333 0.425164 K\n0.848340 0.669119 0.428061 K\n0.519539 0.999911 0.427346 K\n0.000089 0.519628 0.427346 K\n0.000000 0.000000 0.958852 K\n0.999911 0.480372 0.927346 K\n0.820779 0.151660 0.428061 K\n0.669119 0.820779 0.928061 K\n0.666667 0.333333 0.920725 K\n0.334428 0.139651 0.918102 K\n0.179221 0.848340 0.928061 K\n0.333333 0.666667 0.925164 K\n0.860349 0.194777 0.918102 K\n0.139651 0.805223 0.418102 K\n0.480372 0.480461 0.427346 K\n0.000000 0.000000 0.458852 K\n0.997464 0.663499 0.113055 Zn\n0.836663 0.338483 0.243961 Zn\n0.002536 0.336501 0.613055 Zn\n0.336501 0.333965 0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 P\n0.003798 0.672448 0.716643 P\n0.988853 0.829009 0.124230 P\n0.173984 0.499386 0.634390 P\n0.325402 0.826016 0.634390 P\n0.655371 0.492089 0.634934 P\n0.668650 0.996202 0.716643 P\n0.499386 0.325402 0.134390 P\n0.507911 0.163282 0.634934 P\n0.159844 0.988853 0.624230 P\n0.674598 0.173984 0.134390 P\n0.672448 0.668650 0.216643 P\n0.011147 0.170991 0.624230 P\n0.383844 0.295197 0.662755 O\n0.236254 0.269811 0.663794 O\n0.920714 0.048486 0.225125 O\n0.810673 0.517187 0.965660 O\n0.444299 0.868646 0.237244 O\n0.047343 0.183282 0.458067 O\n0.482813 0.293486 0.965660 O\n0.112830 0.699083 0.181411 O\n0.417117 0.060901 0.134814 O\n0.952657 0.816718 0.958067 O\n0.868646 0.424347 0.737244 O\n0.966443 0.236254 0.163794 O\n0.085554 0.886269 0.121950 O\n0.060901 0.643784 0.634814 O\n0.886269 0.800715 0.621950 O\n0.356216 0.417117 0.634814 O\n0.384650 0.789980 0.659539 O\n0.517187 0.706514 0.465660 O\n0.699083 0.586253 0.681411 O\n0.295197 0.911354 0.162755 O\n0.939099 0.356216 0.134814 O\n0.789980 0.405330 0.159539 O\n0.921486 0.547365 0.173850 O\n0.730189 0.966443 0.663794 O\n0.465848 0.247656 0.242121 O\n0.218193 0.465848 0.742121 O\n0.345088 0.013727 0.391110 O\n0.864061 0.047343 0.958067 O\n0.965775 0.742634 0.196210 O\n0.781807 0.534152 0.242121 O\n0.331360 0.345088 0.891110 O\n0.034225 0.257366 0.696210 O\n0.127772 0.079286 0.225125 O\n0.210020 0.594670 0.659539 O\n0.113731 0.199285 0.121950 O\n0.668640 0.654912 0.391110 O\n0.523031 0.150071 0.463885 O\n0.013727 0.668640 0.891110 O\n0.189327 0.482813 0.465660 O\n0.131354 0.575653 0.237244 O\n0.048486 0.127772 0.725125 O\n0.582883 0.939099 0.634814 O\n0.374121 0.921486 0.673850 O\n0.914446 0.113731 0.621950 O\n0.643784 0.582883 0.134814 O\n0.742634 0.776859 0.696210 O\n0.752344 0.218193 0.242121 O\n0.615350 0.210020 0.159539 O\n0.269811 0.033557 0.163794 O\n0.704803 0.088646 0.662755 O\n0.476969 0.849929 0.963885 O\n0.033557 0.763746 0.663794 O\n0.300917 0.413747 0.181411 O\n0.079286 0.951514 0.725125 O\n0.405330 0.615350 0.659539 O\n0.594670 0.384650 0.159539 O\n0.283939 0.541888 0.163478 O\n0.849929 0.372960 0.463885 O\n0.654912 0.986273 0.891110 O\n0.088646 0.383844 0.162755 O\n0.742050 0.283939 0.663478 O\n0.223141 0.965775 0.696210 O\n0.534152 0.752344 0.742121 O\n0.413747 0.112830 0.681411 O\n0.625879 0.078514 0.173850 O\n0.986273 0.331360 0.391110 O\n0.452635 0.374121 0.173850 O\n0.183282 0.135939 0.958067 O\n0.911354 0.616156 0.662755 O\n0.257366 0.223141 0.196210 O\n0.887170 0.300917 0.681411 O\n0.706514 0.189327 0.965660 O\n0.199285 0.085554 0.621950 O\n0.150071 0.627040 0.963885 O\n0.763746 0.730189 0.163794 O\n0.078514 0.452635 0.673850 O\n0.257950 0.716061 0.163478 O\n0.616156 0.704803 0.162755 O\n0.247656 0.781807 0.742121 O\n0.541888 0.257950 0.663478 O\n0.800715 0.914446 0.121950 O\n0.627040 0.476969 0.463885 O\n0.575653 0.444299 0.737244 O\n0.816718 0.864061 0.458067 O\n0.372960 0.523031 0.963885 O\n0.135939 0.952657 0.458067 O\n0.586253 0.887170 0.181411 O\n0.776859 0.034225 0.196210 O\n0.424347 0.555701 0.237244 O\n0.555701 0.131354 0.737244 O\n0.951514 0.872228 0.225125 O\n0.458112 0.742050 0.163478 O\n0.872228 0.920714 0.725125 O\n0.547365 0.625879 0.673850 O\n0.293486 0.810673 0.465660 O\n0.716061 0.458112 0.663478 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 3.1103203825586707,
"density_atomic": 0.06572909041898839,
"volume": 2555.9459126710613,
"volume_molar": 9.162063131578451,
"formula_full": "K24 Zn24 P24 O96",
"formula_reduced": "KZnPO4",
"formula_anonymous": "ABCD4",
"energy": -1084.69534295,
"energy_per_atom": -6.456519898511904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.74334295,
"band_gap": 3.763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.023000Z",
"spacegroup": 173
}
]
}