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=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=102",
"results": [
{
"id": "mp-1197960",
"created_at": "2022-09-04T14:39:59.644828Z",
"structure_string": "Bi24 S24 O108\n1.0\n3.439449 16.478489 0.000000\n-3.439449 16.478489 0.000000\n0.000000 11.675361 20.188557\nBi S O\n24 24 108\ndirect\n0.909837 0.796868 0.204913 Bi\n0.203132 0.090163 0.295087 Bi\n0.090163 0.203132 0.795087 Bi\n0.796868 0.909837 0.704913 Bi\n0.903493 0.888548 0.017099 Bi\n0.111452 0.096507 0.482901 Bi\n0.096507 0.111452 0.982901 Bi\n0.888548 0.903493 0.517099 Bi\n0.835290 0.711199 0.127356 Bi\n0.288801 0.164710 0.372644 Bi\n0.164710 0.288801 0.872644 Bi\n0.711199 0.835290 0.627356 Bi\n0.776317 0.851718 0.941685 Bi\n0.148282 0.223683 0.558315 Bi\n0.223683 0.148282 0.058315 Bi\n0.851718 0.776317 0.441685 Bi\n0.484167 0.466884 0.122217 Bi\n0.533116 0.515833 0.377783 Bi\n0.515833 0.533116 0.877783 Bi\n0.466884 0.484167 0.622217 Bi\n0.597487 0.523956 0.192300 Bi\n0.476044 0.402513 0.307700 Bi\n0.402513 0.476044 0.807700 Bi\n0.523956 0.597487 0.692300 Bi\n0.394173 0.320905 0.225278 S\n0.679095 0.605827 0.274722 S\n0.605827 0.679095 0.774722 S\n0.320905 0.394173 0.725278 S\n0.413996 0.418717 0.996166 S\n0.581283 0.586004 0.503834 S\n0.586004 0.581283 0.003834 S\n0.418717 0.413996 0.496166 S\n0.300676 0.199879 0.175746 S\n0.800121 0.699324 0.324254 S\n0.699324 0.800121 0.824254 S\n0.199879 0.300676 0.675746 S\n0.270795 0.331754 0.958559 S\n0.668246 0.729205 0.541441 S\n0.729205 0.668246 0.041441 S\n0.331754 0.270795 0.458559 S\n0.012306 0.935389 0.103315 S\n0.064611 0.987694 0.396685 S\n0.987694 0.064611 0.896685 S\n0.935389 0.012306 0.603315 S\n0.125467 0.034806 0.175361 S\n0.965194 0.874533 0.324639 S\n0.874533 0.965194 0.824639 S\n0.034806 0.125467 0.675361 S\n0.529447 0.452135 0.202385 O\n0.547865 0.470553 0.297615 O\n0.470553 0.547865 0.797615 O\n0.452135 0.529447 0.702385 O\n0.882144 0.802443 0.121158 O\n0.197557 0.117856 0.378842 O\n0.117856 0.197557 0.878842 O\n0.802443 0.882144 0.621158 O\n0.829213 0.824410 0.023552 O\n0.175590 0.170787 0.476448 O\n0.170787 0.175590 0.976448 O\n0.824410 0.829213 0.523552 O\n0.266311 0.477488 0.169391 O\n0.522512 0.733689 0.330609 O\n0.733689 0.522512 0.830609 O\n0.477488 0.266311 0.669391 O\n0.554408 0.122136 0.212207 O\n0.877864 0.445592 0.287793 O\n0.445592 0.877864 0.787793 O\n0.122136 0.554408 0.712207 O\n0.271269 0.376188 0.288385 O\n0.623812 0.728731 0.211615 O\n0.728731 0.623812 0.711615 O\n0.376188 0.271269 0.788385 O\n0.494189 0.311733 0.224444 O\n0.688267 0.505811 0.275556 O\n0.505811 0.688267 0.775556 O\n0.311733 0.494189 0.724444 O\n0.222548 0.544059 0.004447 O\n0.455941 0.777452 0.495553 O\n0.777452 0.455941 0.995553 O\n0.544059 0.222548 0.504447 O\n0.387552 0.513795 0.015619 O\n0.486205 0.612448 0.484381 O\n0.612448 0.486205 0.984381 O\n0.513795 0.387552 0.515619 O\n0.489807 0.399065 0.921544 O\n0.600935 0.510193 0.578456 O\n0.510193 0.600935 0.078456 O\n0.399065 0.489807 0.421544 O\n0.558955 0.218453 0.032723 O\n0.781547 0.441045 0.467277 O\n0.441045 0.781547 0.967277 O\n0.218453 0.558955 0.532723 O\n0.209925 0.212091 0.164625 O\n0.787909 0.790075 0.335375 O\n0.790075 0.787909 0.835375 O\n0.212091 0.209925 0.664625 O\n0.311715 0.142698 0.250933 O\n0.857302 0.688285 0.249067 O\n0.688285 0.857302 0.749067 O\n0.142698 0.311715 0.750933 O\n0.505737 0.043880 0.140871 O\n0.956120 0.494263 0.359129 O\n0.494263 0.956120 0.859129 O\n0.043880 0.505737 0.640871 O\n0.178788 0.391503 0.155992 O\n0.608497 0.821212 0.344008 O\n0.821212 0.608497 0.844008 O\n0.391503 0.178788 0.655992 O\n0.464895 0.207460 0.944726 O\n0.792540 0.535105 0.555274 O\n0.535105 0.792540 0.055274 O\n0.207460 0.464895 0.444726 O\n0.322656 0.203422 0.947886 O\n0.796578 0.677344 0.552114 O\n0.677344 0.796578 0.052114 O\n0.203422 0.322656 0.447886 O\n0.174476 0.381278 0.026915 O\n0.618722 0.825524 0.473085 O\n0.825524 0.618722 0.973085 O\n0.381278 0.174476 0.526915 O\n0.135851 0.516665 0.909859 O\n0.483335 0.864149 0.590141 O\n0.864149 0.483335 0.090141 O\n0.516665 0.135851 0.409859 O\n0.136927 0.779597 0.160835 O\n0.220403 0.863072 0.339165 O\n0.863072 0.220403 0.839165 O\n0.779597 0.136928 0.660835 O\n0.149202 0.863679 0.042434 O\n0.136321 0.850798 0.457566 O\n0.850798 0.136321 0.957566 O\n0.863679 0.149202 0.542434 O\n0.904337 0.954417 0.103971 O\n0.045583 0.095663 0.396029 O\n0.095663 0.045583 0.896029 O\n0.954417 0.904337 0.603971 O\n0.858187 0.133690 0.113175 O\n0.866310 0.141813 0.386825 O\n0.141813 0.866310 0.886825 O\n0.133690 0.858187 0.613175 O\n0.102550 0.107519 0.101078 O\n0.892481 0.897450 0.398922 O\n0.897450 0.892481 0.898922 O\n0.107519 0.102550 0.601078 O\n0.251924 0.840923 0.189094 O\n0.159077 0.748076 0.310906 O\n0.748076 0.159077 0.810906 O\n0.840923 0.251924 0.689094 O\n0.926123 0.180654 0.213030 O\n0.819346 0.073877 0.286970 O\n0.073877 0.819346 0.786970 O\n0.180654 0.926123 0.713030 O\n0.219036 0.016451 0.189137 O\n0.983549 0.780964 0.310863 O\n0.780964 0.983549 0.810863 O\n0.016451 0.219036 0.689137 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Bi",
"S",
"O"
],
"chemical_system": "Bi-O-S",
"density": 5.45157994620677,
"density_atomic": 0.0681683942084172,
"volume": 2288.450561458842,
"volume_molar": 8.834212438080883,
"formula_full": "Bi24 S24 O108",
"formula_reduced": "Bi2S2O9",
"formula_anonymous": "A2B2C9",
"energy": -1016.2450389,
"energy_per_atom": -6.514391275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.0490389,
"band_gap": 3.5203,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2280033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.413000Z",
"spacegroup": 15
},
{
"id": "mp-605684",
"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
"formula_anonymous": "AB3C9D13E13",
"energy": -1015.81624213,
"energy_per_atom": -6.51164257775641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -978.64824213,
"band_gap": 4.0947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9980497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-604583",
"created_at": "2022-09-04T14:42:15.347504Z",
"structure_string": "Rb8 H40 C56 S8 O40\n1.0\n7.235979 0.000000 0.000000\n0.000000 10.539015 0.000000\n0.000000 0.000000 25.933097\nRb H C S O\n8 40 56 8 40\ndirect\n0.187363 0.877338 0.472731 Rb\n0.312637 0.377338 0.527269 Rb\n0.812637 0.622662 0.972731 Rb\n0.312637 0.877338 0.972731 Rb\n0.812637 0.122662 0.527269 Rb\n0.187363 0.377338 0.027269 Rb\n0.687363 0.622662 0.472731 Rb\n0.687363 0.122662 0.027269 Rb\n0.869491 0.757541 0.252460 H\n0.987912 0.671110 0.610973 H\n0.411774 0.434635 0.768195 H\n0.688883 0.763920 0.333940 H\n0.378562 0.114561 0.792295 H\n0.588226 0.565365 0.231805 H\n0.411774 0.934635 0.731805 H\n0.088226 0.434635 0.268195 H\n0.487912 0.328890 0.889027 H\n0.130509 0.742459 0.752460 H\n0.369491 0.742459 0.252460 H\n0.987912 0.171110 0.889027 H\n0.369491 0.242459 0.247540 H\n0.088226 0.934635 0.231805 H\n0.621438 0.385439 0.292295 H\n0.311117 0.736080 0.833940 H\n0.487912 0.828890 0.610973 H\n0.311117 0.236080 0.666060 H\n0.911774 0.065365 0.768195 H\n0.878562 0.885439 0.707705 H\n0.911774 0.565365 0.731805 H\n0.512088 0.171110 0.389027 H\n0.878562 0.385439 0.792295 H\n0.121438 0.114561 0.292295 H\n0.130509 0.242459 0.747540 H\n0.630509 0.257541 0.747540 H\n0.188883 0.736080 0.333940 H\n0.811117 0.263920 0.666060 H\n0.588226 0.065365 0.268195 H\n0.869491 0.257541 0.247540 H\n0.630509 0.757541 0.752460 H\n0.012088 0.328890 0.389027 H\n0.811117 0.763920 0.833940 H\n0.688883 0.263920 0.166060 H\n0.188883 0.236080 0.166060 H\n0.621438 0.885439 0.207705 H\n0.012088 0.828890 0.110973 H\n0.378562 0.614561 0.707705 H\n0.512088 0.671110 0.110973 H\n0.121438 0.614561 0.207705 H\n0.113488 0.162960 0.720930 C\n0.427958 0.458218 0.348183 C\n0.025634 0.353214 0.885529 C\n0.508063 0.064206 0.232552 C\n0.974366 0.646786 0.114471 C\n0.785346 0.340187 0.175110 C\n0.285346 0.159813 0.175110 C\n0.386512 0.162960 0.220930 C\n0.214654 0.159813 0.675110 C\n0.473439 0.537569 0.698443 C\n0.194323 0.558889 0.859512 C\n0.113488 0.662960 0.779070 C\n0.572042 0.041782 0.848183 C\n0.427958 0.958218 0.151817 C\n0.474366 0.853214 0.114471 C\n0.974366 0.146786 0.385529 C\n0.973439 0.462431 0.801557 C\n0.491937 0.435794 0.732552 C\n0.474366 0.353214 0.385529 C\n0.613488 0.837040 0.779070 C\n0.526561 0.962431 0.198443 C\n0.508063 0.564206 0.267448 C\n0.008063 0.935794 0.267448 C\n0.072042 0.958218 0.651817 C\n0.714654 0.840187 0.824890 C\n0.991937 0.564206 0.767448 C\n0.886512 0.837040 0.279070 C\n0.008063 0.435794 0.232552 C\n0.025634 0.853214 0.614471 C\n0.526561 0.462431 0.301557 C\n0.026561 0.537569 0.198443 C\n0.694323 0.941111 0.859512 C\n0.694323 0.441111 0.640488 C\n0.525634 0.646786 0.614471 C\n0.805677 0.941111 0.359512 C\n0.305677 0.058889 0.140488 C\n0.072042 0.458218 0.848183 C\n0.026561 0.037569 0.301557 C\n0.613488 0.337040 0.720930 C\n0.214654 0.659813 0.824890 C\n0.785346 0.840187 0.324890 C\n0.714654 0.340187 0.675110 C\n0.927958 0.541782 0.151817 C\n0.473439 0.037569 0.801557 C\n0.572042 0.541782 0.651817 C\n0.194323 0.058889 0.640488 C\n0.973439 0.962431 0.698443 C\n0.491937 0.935794 0.767448 C\n0.386512 0.662960 0.279070 C\n0.991937 0.064206 0.732552 C\n0.305677 0.558889 0.359512 C\n0.805677 0.441111 0.140488 C\n0.525634 0.146786 0.885529 C\n0.886512 0.337040 0.220930 C\n0.285346 0.659813 0.324890 C\n0.927958 0.041782 0.348183 C\n0.165920 0.563698 0.417186 S\n0.334080 0.563698 0.917186 S\n0.665920 0.436302 0.082814 S\n0.334080 0.063698 0.582814 S\n0.834080 0.936302 0.917186 S\n0.165920 0.063698 0.082814 S\n0.665920 0.936302 0.417186 S\n0.834080 0.436302 0.582814 S\n0.985209 0.347455 0.593192 O\n0.537885 0.261714 0.864222 O\n0.472521 0.126486 0.929777 O\n0.972521 0.873514 0.570223 O\n0.527479 0.373514 0.429777 O\n0.400334 0.932262 0.573907 O\n0.286166 0.105492 0.040498 O\n0.485209 0.652545 0.906808 O\n0.286166 0.605492 0.459502 O\n0.599666 0.067738 0.426093 O\n0.514791 0.347455 0.093192 O\n0.713834 0.894508 0.959502 O\n0.027479 0.626486 0.070223 O\n0.514791 0.847455 0.406808 O\n0.962115 0.261714 0.364222 O\n0.027479 0.126486 0.429777 O\n0.462115 0.238286 0.364222 O\n0.713834 0.394508 0.540498 O\n0.786166 0.894508 0.459502 O\n0.014791 0.152545 0.093192 O\n0.985209 0.847455 0.906808 O\n0.099666 0.932262 0.073907 O\n0.213834 0.105492 0.540498 O\n0.527479 0.873514 0.070223 O\n0.537885 0.761714 0.635778 O\n0.037885 0.238286 0.864222 O\n0.900334 0.067738 0.926093 O\n0.786166 0.394508 0.040498 O\n0.037885 0.738286 0.635778 O\n0.485209 0.152545 0.593192 O\n0.462115 0.738286 0.135778 O\n0.014791 0.652545 0.406808 O\n0.962115 0.761714 0.135778 O\n0.472521 0.626486 0.570223 O\n0.900334 0.567738 0.573907 O\n0.400334 0.432262 0.926093 O\n0.599666 0.567738 0.073907 O\n0.213834 0.605492 0.959502 O\n0.099666 0.432262 0.426093 O\n0.972521 0.373514 0.929777 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Rb-S",
"density": 1.9254437745765987,
"density_atomic": 0.0768584962272029,
"volume": 1977.6603428548724,
"volume_molar": 7.8353611579880935,
"formula_full": "Rb8 H40 C56 S8 O40",
"formula_reduced": "RbH5C7SO5",
"formula_anonymous": "ABC5D5E7",
"energy": -1015.19261816,
"energy_per_atom": -6.678898803684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.71261816,
"band_gap": 3.7355,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.114000Z",
"spacegroup": 61
},
{
"id": "mp-1201361",
"created_at": "2022-09-04T14:47:18.493541Z",
"structure_string": "Cs8 B48 H120 N24\n1.0\n8.149790 0.000000 0.000000\n0.000000 14.488592 0.000000\n0.000000 0.000000 18.982500\nCs B H N\n8 48 120 24\ndirect\n0.498733 0.329583 0.401270 Cs\n0.998733 0.170417 0.598730 Cs\n0.501267 0.829583 0.098730 Cs\n0.001267 0.670417 0.901270 Cs\n0.501267 0.670417 0.598730 Cs\n0.001267 0.829583 0.401270 Cs\n0.498733 0.170417 0.901270 Cs\n0.998733 0.329583 0.098730 Cs\n0.543169 0.060772 0.425781 B\n0.043169 0.439228 0.574219 B\n0.456831 0.560772 0.074219 B\n0.956831 0.939228 0.925781 B\n0.456831 0.939228 0.574219 B\n0.956831 0.560772 0.425781 B\n0.543169 0.439228 0.925781 B\n0.043169 0.060772 0.074219 B\n0.386327 0.095726 0.485978 B\n0.886327 0.404274 0.514022 B\n0.613673 0.595726 0.014022 B\n0.113673 0.904274 0.985978 B\n0.613673 0.904274 0.514022 B\n0.113673 0.595726 0.485978 B\n0.386327 0.404274 0.985978 B\n0.886327 0.095726 0.014022 B\n0.359620 0.994395 0.434003 B\n0.859620 0.505605 0.565997 B\n0.640380 0.494395 0.065997 B\n0.140380 0.005605 0.934003 B\n0.640380 0.005605 0.565997 B\n0.140380 0.494395 0.434003 B\n0.359620 0.505605 0.934003 B\n0.859620 0.994395 0.065997 B\n0.553822 0.937975 0.427484 B\n0.053822 0.562025 0.572516 B\n0.446178 0.437975 0.072516 B\n0.946178 0.062025 0.927484 B\n0.446178 0.062025 0.572516 B\n0.946178 0.437975 0.427484 B\n0.553822 0.562025 0.927484 B\n0.053822 0.937975 0.072516 B\n0.699945 0.004853 0.475309 B\n0.199945 0.495147 0.524691 B\n0.300055 0.504853 0.024691 B\n0.800055 0.995147 0.975309 B\n0.300055 0.995147 0.524691 B\n0.800055 0.504853 0.475309 B\n0.699945 0.495147 0.975309 B\n0.199945 0.004853 0.024691 B\n0.596200 0.101944 0.511249 B\n0.096200 0.398056 0.488751 B\n0.403800 0.601944 0.988751 B\n0.903800 0.898056 0.011249 B\n0.403800 0.898056 0.488751 B\n0.903800 0.601944 0.511249 B\n0.596200 0.398056 0.011249 B\n0.096200 0.101944 0.988751 B\n0.379644 0.352148 0.602021 H\n0.879644 0.147852 0.397979 H\n0.620356 0.852148 0.897979 H\n0.120356 0.647852 0.102021 H\n0.620356 0.647852 0.397979 H\n0.120356 0.852148 0.602021 H\n0.379644 0.147852 0.102021 H\n0.879644 0.352148 0.897979 H\n0.580226 0.355171 0.606102 H\n0.080226 0.144829 0.393898 H\n0.419774 0.855171 0.893898 H\n0.919774 0.644829 0.106102 H\n0.419774 0.644829 0.393898 H\n0.919774 0.855171 0.606102 H\n0.580226 0.144829 0.106102 H\n0.080226 0.355171 0.893898 H\n0.485378 0.255667 0.606274 H\n0.985378 0.244333 0.393726 H\n0.514622 0.755667 0.893726 H\n0.014622 0.744333 0.106274 H\n0.514622 0.744333 0.393726 H\n0.014622 0.755667 0.606274 H\n0.485378 0.244333 0.106274 H\n0.985378 0.255667 0.893726 H\n0.552821 0.539791 0.297009 H\n0.052821 0.960209 0.702991 H\n0.447179 0.039791 0.202991 H\n0.947179 0.460209 0.797009 H\n0.447179 0.460209 0.702991 H\n0.947179 0.039791 0.297009 H\n0.552821 0.960209 0.797009 H\n0.052821 0.539791 0.202991 H\n0.592444 0.482036 0.225045 H\n0.092444 0.017964 0.774955 H\n0.407556 0.982036 0.274955 H\n0.907556 0.517964 0.725045 H\n0.407556 0.517964 0.774955 H\n0.907556 0.982036 0.225045 H\n0.592444 0.017964 0.725045 H\n0.092444 0.482036 0.274955 H\n0.730068 0.490151 0.287696 H\n0.230068 0.009849 0.712304 H\n0.269932 0.990151 0.212304 H\n0.769932 0.509849 0.787696 H\n0.269932 0.509849 0.712304 H\n0.769932 0.990151 0.287696 H\n0.730068 0.009849 0.787696 H\n0.230068 0.490151 0.212304 H\n0.344534 0.232172 0.230359 H\n0.844534 0.267828 0.769641 H\n0.655466 0.732172 0.269641 H\n0.155466 0.767828 0.730359 H\n0.655466 0.767828 0.769641 H\n0.155466 0.732172 0.230359 H\n0.344534 0.267828 0.730359 H\n0.844534 0.232172 0.269641 H\n0.233230 0.323784 0.249881 H\n0.733230 0.176216 0.750119 H\n0.766770 0.823784 0.250119 H\n0.266770 0.676216 0.749881 H\n0.766770 0.676216 0.750119 H\n0.266770 0.823784 0.249881 H\n0.233230 0.176216 0.749881 H\n0.733230 0.323784 0.250119 H\n0.184944 0.223719 0.284006 H\n0.684944 0.276281 0.715994 H\n0.815056 0.723719 0.215994 H\n0.315056 0.776281 0.784006 H\n0.815056 0.776281 0.715994 H\n0.315056 0.723719 0.284006 H\n0.184944 0.276281 0.784006 H\n0.684944 0.223719 0.215994 H\n0.573147 0.105496 0.373785 H\n0.073147 0.394504 0.626215 H\n0.426853 0.605496 0.126215 H\n0.926853 0.894504 0.873785 H\n0.426853 0.894504 0.626215 H\n0.926853 0.605496 0.373785 H\n0.573147 0.394504 0.873785 H\n0.073147 0.105496 0.126215 H\n0.307438 0.165015 0.475656 H\n0.807438 0.334985 0.524344 H\n0.692562 0.665015 0.024344 H\n0.192562 0.834985 0.975656 H\n0.692562 0.834985 0.524344 H\n0.192562 0.665015 0.475656 H\n0.307438 0.334985 0.975656 H\n0.807438 0.165015 0.024344 H\n0.257941 0.992388 0.387768 H\n0.757941 0.507612 0.612232 H\n0.742059 0.492388 0.112232 H\n0.242059 0.007612 0.887768 H\n0.742059 0.007612 0.612232 H\n0.242059 0.492388 0.387768 H\n0.257941 0.507612 0.887768 H\n0.757941 0.992388 0.112232 H\n0.589735 0.892172 0.376694 H\n0.089735 0.607828 0.623306 H\n0.410265 0.392172 0.123306 H\n0.910265 0.107828 0.876694 H\n0.410265 0.107828 0.623306 H\n0.910265 0.392172 0.376694 H\n0.589735 0.607828 0.876694 H\n0.089735 0.892172 0.123306 H\n0.842818 0.008953 0.459207 H\n0.342818 0.491047 0.540793 H\n0.157182 0.508953 0.040793 H\n0.657182 0.991047 0.959207 H\n0.157182 0.991047 0.540793 H\n0.657182 0.508953 0.459207 H\n0.842818 0.491047 0.959207 H\n0.342818 0.008953 0.040793 H\n0.659903 0.176418 0.518611 H\n0.159903 0.323582 0.481389 H\n0.340097 0.676418 0.981389 H\n0.840097 0.823582 0.018611 H\n0.340097 0.823582 0.481389 H\n0.840097 0.676418 0.518611 H\n0.659903 0.323582 0.018611 H\n0.159903 0.176418 0.981389 H\n0.479186 0.321983 0.625236 N\n0.979186 0.178017 0.374764 N\n0.520814 0.821983 0.874764 N\n0.020814 0.678017 0.125236 N\n0.520814 0.678017 0.374764 N\n0.020814 0.821983 0.625236 N\n0.479186 0.178017 0.125236 N\n0.979186 0.321983 0.874764 N\n0.607287 0.480986 0.278548 N\n0.107287 0.019014 0.721452 N\n0.392713 0.980986 0.221452 N\n0.892713 0.519014 0.778548 N\n0.392713 0.519014 0.721452 N\n0.892713 0.980986 0.278548 N\n0.607287 0.019014 0.778548 N\n0.107287 0.480986 0.221452 N\n0.282214 0.264665 0.270208 N\n0.782214 0.235335 0.729792 N\n0.717786 0.764665 0.229792 N\n0.217786 0.735335 0.770208 N\n0.717786 0.735335 0.729792 N\n0.217786 0.764665 0.270208 N\n0.282214 0.235335 0.770208 N\n0.782214 0.264665 0.229792 N\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cs",
"B",
"H",
"N"
],
"chemical_system": "B-Cs-H-N",
"density": 1.5107794141928697,
"density_atomic": 0.0892285809254164,
"volume": 2241.4342795294956,
"volume_molar": 6.749116367807905,
"formula_full": "Cs8 B48 H120 N24",
"formula_reduced": "CsB6(H5N)3",
"formula_anonymous": "AB3C6D15",
"energy": -1015.02816264,
"energy_per_atom": -5.0751408132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.36416264,
"band_gap": 4.5834,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1253295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.718000Z",
"spacegroup": 61
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
"structure_string": "K8 P16 H64 S8 N56 O16\n1.0\n9.922592 0.000000 0.000000\n0.000000 13.376570 0.000000\n0.000000 0.000000 13.893454\nK P H S N O\n8 16 64 8 56 16\ndirect\n0.590623 0.127270 0.393483 K\n0.090623 0.372730 0.606517 K\n0.409377 0.627270 0.106517 K\n0.909377 0.872730 0.893483 K\n0.409377 0.872730 0.606517 K\n0.909377 0.627270 0.393483 K\n0.590623 0.372730 0.893483 K\n0.090623 0.127270 0.106517 K\n0.219561 0.266211 0.345522 P\n0.719561 0.233789 0.654478 P\n0.780439 0.766211 0.154478 P\n0.280439 0.733789 0.845522 P\n0.780439 0.733789 0.654478 P\n0.280439 0.766211 0.345522 P\n0.219561 0.233789 0.845522 P\n0.719561 0.266211 0.154478 P\n0.053432 0.094327 0.365327 P\n0.553432 0.405673 0.634673 P\n0.946568 0.594327 0.134673 P\n0.446568 0.905673 0.865327 P\n0.946568 0.905673 0.634673 P\n0.446568 0.594327 0.365327 P\n0.053432 0.405673 0.865327 P\n0.553432 0.094327 0.134673 P\n0.046684 0.373718 0.396104 H\n0.546684 0.126282 0.603896 H\n0.953316 0.873718 0.103896 H\n0.453316 0.626282 0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 H\n0.620694 0.557436 0.463965 H\n0.879306 0.442564 0.963965 H\n0.379306 0.057436 0.036035 H\n0.899730 0.180784 0.456038 H\n0.399730 0.319216 0.543962 H\n0.100270 0.680784 0.043962 H\n0.600270 0.819216 0.956038 H\n0.100270 0.819216 0.543962 H\n0.600270 0.680784 0.456038 H\n0.899730 0.319216 0.956038 H\n0.399730 0.180784 0.043962 H\n0.080189 0.942494 0.284682 H\n0.580189 0.557506 0.715318 H\n0.919811 0.442494 0.215318 H\n0.419811 0.057506 0.784682 H\n0.919811 0.057506 0.715318 H\n0.419811 0.442494 0.284682 H\n0.080189 0.557506 0.784682 H\n0.580189 0.942494 0.215318 H\n0.919433 0.983184 0.285404 H\n0.419433 0.516816 0.714596 H\n0.080567 0.483184 0.214596 H\n0.580567 0.016816 0.785404 H\n0.080567 0.016816 0.714596 H\n0.580567 0.483184 0.285404 H\n0.919433 0.516816 0.785404 H\n0.419433 0.983184 0.214596 H\n0.261874 0.129168 0.493713 S\n0.761874 0.370832 0.506287 S\n0.738126 0.629168 0.006287 S\n0.238126 0.870832 0.993713 S\n0.738126 0.870832 0.506287 S\n0.238126 0.629168 0.493713 S\n0.261874 0.370832 0.993713 S\n0.761874 0.129168 0.006287 S\n0.320933 0.212309 0.422732 N\n0.820933 0.287691 0.577268 N\n0.679067 0.712309 0.077268 N\n0.179067 0.787691 0.922732 N\n0.679067 0.787691 0.577268 N\n0.179067 0.712309 0.422732 N\n0.320933 0.287691 0.922732 N\n0.820933 0.212309 0.077268 N\n0.171802 0.049816 0.435474 N\n0.671802 0.450184 0.564526 N\n0.828198 0.549816 0.064526 N\n0.328198 0.950184 0.935474 N\n0.828198 0.950184 0.564526 N\n0.328198 0.549816 0.435474 N\n0.171802 0.450184 0.935474 N\n0.671802 0.049816 0.064526 N\n0.096951 0.195249 0.310359 N\n0.596951 0.304751 0.689641 N\n0.903049 0.695249 0.189641 N\n0.403049 0.804751 0.810359 N\n0.903049 0.804751 0.689641 N\n0.403049 0.695249 0.310359 N\n0.096951 0.304751 0.810359 N\n0.596951 0.195249 0.189641 N\n0.146454 0.371836 0.378281 N\n0.646454 0.128164 0.621719 N\n0.853546 0.871836 0.121719 N\n0.353546 0.628164 0.878281 N\n0.853546 0.628164 0.621719 N\n0.353546 0.871836 0.378281 N\n0.146454 0.128164 0.878281 N\n0.646454 0.371836 0.121719 N\n0.325701 0.303920 0.260561 N\n0.825701 0.196080 0.739439 N\n0.674299 0.803920 0.239439 N\n0.174299 0.696080 0.760561 N\n0.674299 0.696080 0.739439 N\n0.174299 0.803920 0.260561 N\n0.325701 0.196080 0.760561 N\n0.825701 0.303920 0.239439 N\n0.904408 0.115172 0.417726 N\n0.404408 0.384828 0.582274 N\n0.095592 0.615172 0.082274 N\n0.595592 0.884828 0.917726 N\n0.095592 0.884828 0.582274 N\n0.595592 0.615172 0.417726 N\n0.904408 0.384828 0.917726 N\n0.404408 0.115172 0.082274 N\n0.018171 0.004144 0.287823 N\n0.518171 0.495856 0.712177 N\n0.981829 0.504144 0.212177 N\n0.481829 0.995856 0.787823 N\n0.981829 0.995856 0.712177 N\n0.481829 0.504144 0.287823 N\n0.018171 0.495856 0.787823 N\n0.518171 0.004144 0.212177 N\n0.377091 0.072036 0.532082 O\n0.877091 0.427964 0.467918 O\n0.622909 0.572036 0.967918 O\n0.122909 0.927964 0.032082 O\n0.622909 0.927964 0.467918 O\n0.122909 0.572036 0.532082 O\n0.377091 0.427964 0.032082 O\n0.877091 0.072036 0.967918 O\n0.181553 0.176946 0.570878 O\n0.681553 0.323054 0.429122 O\n0.818447 0.676946 0.929122 O\n0.318447 0.823054 0.070878 O\n0.818447 0.823054 0.429122 O\n0.318447 0.676946 0.570878 O\n0.181553 0.323054 0.070878 O\n0.681553 0.176946 0.929122 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-S",
"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
"energy_per_atom": -6.041639671130953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.78746475,
"band_gap": 4.5052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-1076488",
"created_at": "2022-09-04T14:46:32.272901Z",
"structure_string": "Sr24 Ca8 Fe12 Co20 O80\n1.0\n0.028445 -0.004308 10.840277\n11.260404 0.006509 0.029526\n-5.635942 15.934765 -5.440070\nSr Ca Fe Co O\n24 8 12 20 80\ndirect\n0.308963 0.063110 0.610165 Sr\n0.309090 0.563996 0.610392 Sr\n0.810500 0.067482 0.610953 Sr\n0.804496 0.562073 0.611533 Sr\n0.190997 0.436962 0.385361 Sr\n0.201453 0.439576 0.893798 Sr\n0.196112 0.933611 0.385217 Sr\n0.696023 0.436423 0.384730 Sr\n0.697558 0.437518 0.894204 Sr\n0.697456 0.933969 0.387178 Sr\n0.700540 0.936609 0.893861 Sr\n0.057049 0.298278 0.111685 Sr\n0.056289 0.293220 0.610878 Sr\n0.058181 0.799556 0.611982 Sr\n0.558619 0.298679 0.609832 Sr\n0.556786 0.791551 0.110180 Sr\n0.556981 0.797962 0.609767 Sr\n0.446161 0.202060 0.385012 Sr\n0.451560 0.207874 0.894591 Sr\n0.442835 0.702109 0.384202 Sr\n0.447313 0.704001 0.894179 Sr\n0.944311 0.201383 0.384757 Sr\n0.950567 0.205805 0.894283 Sr\n0.946587 0.693714 0.382917 Sr\n0.301941 0.068629 0.105303 Ca\n0.307307 0.564613 0.107057 Ca\n0.801552 0.066318 0.106427 Ca\n0.801615 0.562589 0.107521 Ca\n0.194530 0.933941 0.896216 Ca\n0.049812 0.789637 0.107106 Ca\n0.557459 0.291521 0.108137 Ca\n0.946726 0.715245 0.896012 Ca\n0.110543 0.090497 0.754756 Fe\n0.105678 0.598092 0.753851 Fe\n0.603730 0.090254 0.244067 Fe\n0.609132 0.091278 0.752307 Fe\n0.611337 0.593347 0.752407 Fe\n0.359361 0.409771 0.245522 Fe\n0.357908 0.410668 0.750864 Fe\n0.348687 0.907036 0.243018 Fe\n0.358034 0.909928 0.755868 Fe\n0.861384 0.415469 0.756308 Fe\n0.859964 0.907757 0.245817 Fe\n0.861182 0.906766 0.752122 Fe\n0.008686 0.002321 0.005982 Co\n0.002177 0.996779 0.494853 Co\n0.005832 0.501717 0.002118 Co\n0.007929 0.505266 0.506895 Co\n0.507254 0.002790 0.003258 Co\n0.503080 0.998487 0.497925 Co\n0.509435 0.500928 0.007301 Co\n0.502632 0.496742 0.494114 Co\n0.260682 0.252663 0.005786 Co\n0.253850 0.249803 0.499750 Co\n0.257718 0.753362 0.007745 Co\n0.254694 0.750730 0.502784 Co\n0.757304 0.253527 0.005850 Co\n0.751822 0.248695 0.494558 Co\n0.759390 0.751448 0.006518 Co\n0.754972 0.749383 0.500173 Co\n0.105929 0.090341 0.244729 Co\n0.104469 0.593550 0.242189 Co\n0.609143 0.588567 0.245661 Co\n0.853080 0.402098 0.242541 Co\n0.121463 0.113231 0.492276 O\n0.128789 0.118257 0.990166 O\n0.124073 0.622639 0.490271 O\n0.125257 0.635451 0.992380 O\n0.632296 0.131326 0.491664 O\n0.631587 0.126331 0.996824 O\n0.616570 0.617894 0.492115 O\n0.627377 0.620541 0.994549 O\n0.145753 0.375024 0.012848 O\n0.122065 0.381230 0.504053 O\n0.129291 0.888261 0.012950 O\n0.138485 0.867362 0.505104 O\n0.636618 0.383781 0.017869 O\n0.633645 0.376498 0.508134 O\n0.643243 0.872365 0.012912 O\n0.627699 0.884577 0.503819 O\n0.382504 0.115316 0.491668 O\n0.370290 0.125987 0.994605 O\n0.365673 0.629285 0.490918 O\n0.377023 0.615783 0.995376 O\n0.871967 0.120560 0.488713 O\n0.883712 0.113622 0.997412 O\n0.878368 0.611752 0.493215 O\n0.874334 0.631658 0.994188 O\n0.391881 0.385350 0.020542 O\n0.382560 0.386206 0.502364 O\n0.375688 0.881303 0.012544 O\n0.380119 0.876618 0.505988 O\n0.882096 0.382400 0.013021 O\n0.873610 0.369023 0.504499 O\n0.889230 0.883436 0.018733 O\n0.888604 0.882243 0.503536 O\n0.096315 0.099698 0.143206 O\n0.085815 0.089828 0.644267 O\n0.088879 0.597815 0.137684 O\n0.077702 0.593097 0.640901 O\n0.590274 0.100581 0.138508 O\n0.584410 0.095183 0.642827 O\n0.594449 0.597049 0.143581 O\n0.581398 0.595280 0.642334 O\n0.441760 0.408498 0.357056 O\n0.441891 0.402977 0.858187 O\n0.436670 0.907896 0.353863 O\n0.447709 0.908104 0.864874 O\n0.933056 0.406553 0.350018 O\n0.945085 0.407602 0.864559 O\n0.942395 0.905398 0.356656 O\n0.947490 0.897286 0.859828 O\n0.339119 0.284504 0.141274 O\n0.331025 0.299334 0.640554 O\n0.332858 0.782834 0.139017 O\n0.331109 0.798323 0.645088 O\n0.833544 0.285743 0.139986 O\n0.841044 0.302644 0.648205 O\n0.840639 0.782127 0.142335 O\n0.833674 0.797593 0.641192 O\n0.183861 0.193521 0.352675 O\n0.195382 0.209448 0.860217 O\n0.180634 0.698676 0.349108 O\n0.194436 0.715141 0.859739 O\n0.684074 0.202556 0.354339 O\n0.692596 0.202960 0.861534 O\n0.686631 0.692054 0.354013 O\n0.702488 0.705827 0.859735 O\n0.422268 0.059670 0.237767 O\n0.431252 0.063906 0.752630 O\n0.425712 0.563691 0.239756 O\n0.433375 0.567500 0.752677 O\n0.923115 0.062531 0.239065 O\n0.931509 0.064855 0.753019 O\n0.924488 0.556812 0.237431 O\n0.930828 0.577068 0.760384 O\n0.184148 0.439134 0.247243 O\n0.180524 0.441552 0.752161 O\n0.168942 0.925737 0.239627 O\n0.181485 0.933626 0.760628 O\n0.672585 0.425808 0.240188 O\n0.681214 0.434859 0.752235 O\n0.682465 0.936920 0.247247 O\n0.683425 0.934814 0.752251 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.7397131094190454,
"density_atomic": 0.07402793969388194,
"volume": 1945.2115052163329,
"volume_molar": 8.134956591933493,
"formula_full": "Sr24 Ca8 Fe12 Co20 O80",
"formula_reduced": "Sr6Ca2Fe3(CoO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1014.75304647,
"energy_per_atom": -7.046896156041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.96104647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.3151628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.047000Z",
"spacegroup": 1
},
{
"id": "mp-1208847",
"created_at": "2022-09-04T14:39:06.527520Z",
"structure_string": "Sr4 Ti10 Al34 O76\n1.0\n5.576042 11.444287 0.000000\n-5.576042 11.444287 0.000000\n0.000000 1.428470 9.747179\nSr Ti Al O\n4 10 34 76\ndirect\n0.186346 0.922645 0.562793 Sr\n0.813654 0.077355 0.437207 Sr\n0.077355 0.813654 0.937207 Sr\n0.922645 0.186346 0.062793 Sr\n0.892542 0.107458 0.750000 Ti\n0.107458 0.892542 0.250000 Ti\n0.567786 0.810409 0.869722 Ti\n0.432214 0.189591 0.130278 Ti\n0.189591 0.432214 0.630278 Ti\n0.810409 0.567786 0.369722 Ti\n0.778341 0.015765 0.134274 Ti\n0.221659 0.984235 0.865726 Ti\n0.984235 0.221659 0.365726 Ti\n0.015765 0.778341 0.634274 Ti\n0.528662 0.265667 0.613059 Al\n0.471338 0.734333 0.386941 Al\n0.734333 0.471338 0.886941 Al\n0.265667 0.528662 0.113059 Al\n0.653720 0.133536 0.866670 Al\n0.346280 0.866464 0.133330 Al\n0.866464 0.346280 0.633330 Al\n0.133536 0.653720 0.366670 Al\n0.622094 0.377906 0.750000 Al\n0.377906 0.622094 0.250000 Al\n0.348332 0.596177 0.585049 Al\n0.651668 0.403823 0.414951 Al\n0.403823 0.651668 0.914951 Al\n0.596177 0.348332 0.085049 Al\n0.394835 0.149495 0.819018 Al\n0.605165 0.850505 0.180982 Al\n0.850505 0.605165 0.680982 Al\n0.149495 0.394835 0.319018 Al\n0.801451 0.805022 0.910589 Al\n0.198549 0.194978 0.089411 Al\n0.194978 0.198549 0.589411 Al\n0.805022 0.801451 0.410589 Al\n0.457717 0.932580 0.591519 Al\n0.542283 0.067420 0.408481 Al\n0.067420 0.542283 0.908481 Al\n0.932580 0.457717 0.091519 Al\n0.675811 0.937566 0.655218 Al\n0.324189 0.062434 0.344782 Al\n0.062434 0.324189 0.844782 Al\n0.937566 0.675811 0.155218 Al\n0.589839 0.615534 0.633589 Al\n0.410161 0.384466 0.366411 Al\n0.384466 0.410161 0.866411 Al\n0.615534 0.589839 0.133589 Al\n0.273447 0.022809 0.690436 O\n0.726553 0.977191 0.309564 O\n0.977191 0.726553 0.809564 O\n0.022808 0.273447 0.190436 O\n0.568507 0.326705 0.918259 O\n0.431493 0.673295 0.081741 O\n0.673295 0.431493 0.581741 O\n0.326705 0.568507 0.418259 O\n0.819512 0.071100 0.919373 O\n0.180488 0.928900 0.080627 O\n0.928900 0.180488 0.580627 O\n0.071100 0.819512 0.419373 O\n0.716800 0.971175 0.808615 O\n0.283200 0.028825 0.191385 O\n0.028825 0.283200 0.691385 O\n0.971175 0.716800 0.308615 O\n0.688381 0.207103 0.696002 O\n0.311619 0.792897 0.303998 O\n0.792897 0.311619 0.803998 O\n0.207103 0.688381 0.196002 O\n0.625121 0.897593 0.506200 O\n0.374879 0.102407 0.493800 O\n0.102407 0.374879 0.993800 O\n0.897593 0.625121 0.006200 O\n0.430319 0.672720 0.555468 O\n0.569681 0.327280 0.444532 O\n0.327280 0.569681 0.944532 O\n0.672720 0.430319 0.055468 O\n0.748343 0.759913 0.763966 O\n0.251657 0.240087 0.236034 O\n0.240087 0.251657 0.736034 O\n0.759913 0.748343 0.263966 O\n0.360019 0.353671 0.547356 O\n0.639981 0.646329 0.452644 O\n0.646329 0.639981 0.952644 O\n0.353671 0.360019 0.047356 O\n0.283227 0.808931 0.836034 O\n0.716773 0.191069 0.163966 O\n0.191069 0.716773 0.663966 O\n0.808931 0.283227 0.336034 O\n0.477623 0.228487 0.797084 O\n0.522377 0.771513 0.202916 O\n0.771513 0.522377 0.702916 O\n0.228487 0.477623 0.297084 O\n0.604758 0.103427 0.046124 O\n0.395242 0.896573 0.953876 O\n0.896573 0.395242 0.453876 O\n0.103427 0.604758 0.546124 O\n0.598924 0.103182 0.552559 O\n0.401076 0.896818 0.447441 O\n0.896818 0.401076 0.947441 O\n0.103182 0.598924 0.052559 O\n0.845502 0.853119 0.555137 O\n0.154498 0.146881 0.444863 O\n0.146881 0.154498 0.944863 O\n0.853119 0.845502 0.055137 O\n0.502290 0.990007 0.743774 O\n0.497710 0.009993 0.256226 O\n0.009993 0.497710 0.756226 O\n0.990007 0.502290 0.243774 O\n0.637060 0.854763 0.000388 O\n0.362940 0.145237 0.999612 O\n0.145237 0.362940 0.499612 O\n0.854763 0.637060 0.500388 O\n0.954720 0.957260 0.164729 O\n0.045280 0.042740 0.835271 O\n0.042740 0.045280 0.335271 O\n0.957260 0.954720 0.664729 O\n0.533343 0.774565 0.697824 O\n0.466657 0.225435 0.302176 O\n0.225435 0.466657 0.802176 O\n0.774565 0.533343 0.197824 O\n0.451644 0.443470 0.692679 O\n0.548356 0.556530 0.307321 O\n0.556530 0.548356 0.807321 O\n0.443470 0.451644 0.192679 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Ti",
"density": 3.9543975505535762,
"density_atomic": 0.09967769143278356,
"volume": 1244.0095493545605,
"volume_molar": 6.041613397578492,
"formula_full": "Sr4 Ti10 Al34 O76",
"formula_reduced": "Sr2Ti5Al17O38",
"formula_anonymous": "A2B5C17D38",
"energy": -1014.24468604,
"energy_per_atom": -8.179392629354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -962.03268604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9955599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.793000Z",
"spacegroup": 15
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.1397018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-707929",
"created_at": "2022-09-04T14:47:14.102830Z",
"structure_string": "Li8 B8 H16 C32 O72\n1.0\n5.655964 0.000000 0.000000\n0.000000 16.077508 0.000000\n0.000000 0.000000 16.267432\nLi B H C O\n8 8 16 32 72\ndirect\n0.376816 0.751761 0.154428 Li\n0.623184 0.748239 0.654428 Li\n0.123184 0.251761 0.845572 Li\n0.876816 0.248239 0.345572 Li\n0.623184 0.248239 0.845572 Li\n0.376816 0.251761 0.345572 Li\n0.876816 0.748239 0.154428 Li\n0.123184 0.751761 0.654428 Li\n0.280843 0.557494 0.910216 B\n0.719157 0.942506 0.410216 B\n0.219157 0.057494 0.089784 B\n0.780843 0.442506 0.589784 B\n0.719157 0.442506 0.089784 B\n0.280843 0.057494 0.589784 B\n0.780843 0.942506 0.910216 B\n0.219157 0.557494 0.410216 B\n0.632907 0.771581 0.290751 H\n0.367093 0.728419 0.790751 H\n0.867093 0.271581 0.709249 H\n0.132907 0.228419 0.209249 H\n0.367093 0.228419 0.709249 H\n0.632907 0.271581 0.209249 H\n0.132907 0.728419 0.290751 H\n0.867093 0.771581 0.790751 H\n0.663549 0.854204 0.238057 H\n0.336451 0.645796 0.738057 H\n0.836451 0.354204 0.761943 H\n0.163549 0.145796 0.261943 H\n0.336451 0.145796 0.761943 H\n0.663549 0.354204 0.261943 H\n0.163549 0.645796 0.238057 H\n0.836451 0.854204 0.738057 H\n0.146923 0.654350 0.003942 C\n0.853077 0.845650 0.503942 C\n0.353077 0.154350 0.996058 C\n0.646923 0.345650 0.496058 C\n0.853077 0.345650 0.996058 C\n0.146923 0.154350 0.496058 C\n0.646923 0.845650 0.003942 C\n0.353077 0.654350 0.503942 C\n0.019610 0.667248 0.920813 C\n0.980390 0.832752 0.420813 C\n0.480390 0.167248 0.079187 C\n0.519610 0.332752 0.579187 C\n0.980390 0.332752 0.079187 C\n0.019610 0.167248 0.579187 C\n0.519610 0.832752 0.920813 C\n0.480390 0.667248 0.420813 C\n0.375369 0.425879 0.866879 C\n0.624631 0.074121 0.366879 C\n0.124631 0.925879 0.133121 C\n0.875369 0.574121 0.633121 C\n0.624631 0.574121 0.133121 C\n0.375369 0.925879 0.633121 C\n0.875369 0.074121 0.866879 C\n0.124631 0.425879 0.366879 C\n0.568735 0.486897 0.838062 C\n0.431265 0.013103 0.338062 C\n0.931265 0.986897 0.161938 C\n0.068735 0.513103 0.661938 C\n0.431265 0.513103 0.161938 C\n0.568735 0.986897 0.661938 C\n0.068735 0.013103 0.838062 C\n0.931265 0.486897 0.338062 C\n0.511144 0.561956 0.866809 O\n0.488856 0.938044 0.366809 O\n0.988856 0.061956 0.133191 O\n0.011144 0.438044 0.633191 O\n0.488856 0.438044 0.133191 O\n0.511144 0.061956 0.633191 O\n0.011144 0.938044 0.866809 O\n0.988856 0.561956 0.366809 O\n0.122124 0.696025 0.065997 O\n0.877876 0.803975 0.565997 O\n0.377876 0.196025 0.934003 O\n0.622124 0.303975 0.434003 O\n0.877876 0.303975 0.934003 O\n0.122124 0.196025 0.434003 O\n0.622124 0.803975 0.065997 O\n0.377876 0.696025 0.565997 O\n0.370233 0.351286 0.852423 O\n0.629767 0.148714 0.352423 O\n0.129767 0.851286 0.147577 O\n0.870233 0.648714 0.647577 O\n0.629767 0.648714 0.147577 O\n0.370233 0.851286 0.647577 O\n0.870233 0.148714 0.852423 O\n0.129767 0.351286 0.352423 O\n0.295075 0.590692 0.995669 O\n0.704925 0.909308 0.495669 O\n0.204925 0.090692 0.004331 O\n0.795075 0.409308 0.504331 O\n0.704925 0.409308 0.004331 O\n0.295075 0.090692 0.504331 O\n0.795075 0.909308 0.995669 O\n0.204925 0.590692 0.495669 O\n0.879435 0.722154 0.903896 O\n0.120565 0.777846 0.403896 O\n0.620565 0.222154 0.096104 O\n0.379435 0.277846 0.596104 O\n0.120565 0.277846 0.096104 O\n0.879435 0.222154 0.596104 O\n0.379435 0.777846 0.903896 O\n0.620565 0.722154 0.403896 O\n0.741163 0.469521 0.796787 O\n0.258837 0.030479 0.296787 O\n0.758837 0.969521 0.203213 O\n0.241163 0.530479 0.703213 O\n0.258837 0.530479 0.203213 O\n0.741163 0.969521 0.703213 O\n0.241163 0.030479 0.796787 O\n0.758837 0.469521 0.296787 O\n0.215128 0.467777 0.909478 O\n0.784872 0.032223 0.409478 O\n0.284872 0.967777 0.090522 O\n0.715128 0.532223 0.590522 O\n0.784872 0.532223 0.090522 O\n0.215128 0.967777 0.590522 O\n0.715128 0.032223 0.909478 O\n0.284872 0.467777 0.409478 O\n0.099491 0.609580 0.869279 O\n0.900509 0.890420 0.369279 O\n0.400509 0.109580 0.130721 O\n0.599491 0.390420 0.630721 O\n0.900509 0.390420 0.130721 O\n0.099491 0.109580 0.630721 O\n0.599491 0.890420 0.869279 O\n0.400509 0.609580 0.369279 O\n0.627285 0.794464 0.234749 O\n0.372715 0.705536 0.734749 O\n0.872715 0.294464 0.765251 O\n0.127285 0.205536 0.265251 O\n0.372715 0.205536 0.765251 O\n0.627285 0.294464 0.265251 O\n0.127285 0.705536 0.234749 O\n0.872715 0.794464 0.734749 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Li",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-Li-O",
"density": 1.9020918985418895,
"density_atomic": 0.09193789108674136,
"volume": 1479.259513051991,
"volume_molar": 6.550227211888344,
"formula_full": "Li8 B8 H16 C32 O72",
"formula_reduced": "LiBH2C4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -1013.52789491,
"energy_per_atom": -7.452410991985294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -961.19989491,
"band_gap": 3.351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1581326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.865000Z",
"spacegroup": 61
},
{
"id": "mp-554003",
"created_at": "2022-09-04T14:45:17.127036Z",
"structure_string": "Sr32 Li8 B24 O72\n1.0\n-7.554030 7.554030 7.554030\n7.554030 -7.554030 7.554030\n7.554030 7.554030 -7.554030\nSr Li B O\n32 8 24 72\ndirect\n0.746581 0.250000 0.996581 Sr\n0.503419 0.250000 0.753419 Sr\n0.496581 0.246581 0.250000 Sr\n0.496581 0.750000 0.246581 Sr\n0.253419 0.750000 0.003419 Sr\n0.996581 0.746581 0.250000 Sr\n0.003419 0.253419 0.750000 Sr\n0.996581 0.750000 0.746581 Sr\n0.250000 0.996581 0.746581 Sr\n0.750000 0.746581 0.996581 Sr\n0.246581 0.250000 0.496581 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.746581 0.996581 0.750000 Sr\n0.000000 0.500000 0.000000 Sr\n0.503419 0.753419 0.750000 Sr\n0.003419 0.250000 0.253419 Sr\n0.246581 0.496581 0.750000 Sr\n0.750000 0.003419 0.253419 Sr\n0.753419 0.503419 0.250000 Sr\n0.750000 0.246581 0.496581 Sr\n0.250000 0.753419 0.503419 Sr\n0.250000 0.253419 0.003419 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.750000 0.503419 0.753419 Sr\n0.253419 0.003419 0.250000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.496581 0.246581 Sr\n0.753419 0.750000 0.503419 Sr\n0.250000 0.250000 0.250000 Li\n0.000000 0.750000 0.500000 Li\n0.500000 0.000000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.250000 0.500000 Li\n0.250000 0.500000 0.000000 Li\n0.750000 0.500000 0.000000 Li\n0.500000 0.000000 0.750000 Li\n0.735099 0.250000 0.764901 B\n0.264901 0.014901 0.029803 B\n0.235099 0.470197 0.485099 B\n0.014901 0.029803 0.264901 B\n0.485099 0.235099 0.470197 B\n0.750000 0.235099 0.264901 B\n0.250000 0.985099 0.514901 B\n0.264901 0.750000 0.235099 B\n0.735099 0.985099 0.970197 B\n0.529803 0.514901 0.764901 B\n0.470197 0.485099 0.235099 B\n0.970197 0.735099 0.985099 B\n0.485099 0.750000 0.014901 B\n0.764901 0.529803 0.514901 B\n0.029803 0.264901 0.014901 B\n0.014901 0.485099 0.750000 B\n0.985099 0.970197 0.735099 B\n0.985099 0.514901 0.250000 B\n0.750000 0.014901 0.485099 B\n0.250000 0.764901 0.735099 B\n0.235099 0.264901 0.750000 B\n0.514901 0.250000 0.985099 B\n0.514901 0.764901 0.529803 B\n0.764901 0.735099 0.250000 B\n0.950566 0.901132 0.200566 O\n0.450566 0.250000 0.049434 O\n0.901080 0.759537 0.897885 O\n0.003195 0.901080 0.641543 O\n0.138348 0.740463 0.641543 O\n0.700566 0.401132 0.450566 O\n0.240463 0.638348 0.141543 O\n0.740463 0.598920 0.602115 O\n0.141543 0.401080 0.503195 O\n0.858457 0.759537 0.361652 O\n0.358457 0.861652 0.259537 O\n0.141543 0.240463 0.638348 O\n0.950566 0.549434 0.750000 O\n0.996805 0.098920 0.358457 O\n0.901132 0.200566 0.950566 O\n0.858457 0.598920 0.496805 O\n0.496805 0.138348 0.897885 O\n0.450566 0.700566 0.401132 O\n0.003195 0.602115 0.361652 O\n0.299434 0.598868 0.549434 O\n0.759537 0.361652 0.858457 O\n0.897885 0.901080 0.759537 O\n0.602115 0.361652 0.003195 O\n0.901080 0.641543 0.003195 O\n0.598868 0.549434 0.299434 O\n0.503195 0.141543 0.401080 O\n0.641543 0.138348 0.740463 O\n0.098920 0.358457 0.996805 O\n0.397885 0.259537 0.401080 O\n0.861652 0.102115 0.503195 O\n0.250000 0.049434 0.450566 O\n0.259537 0.358457 0.861652 O\n0.750000 0.950566 0.549434 O\n0.641543 0.003195 0.901080 O\n0.098868 0.799434 0.049434 O\n0.996805 0.397885 0.638348 O\n0.598920 0.496805 0.858457 O\n0.740463 0.641543 0.138348 O\n0.240463 0.102115 0.098920 O\n0.638348 0.996805 0.397885 O\n0.598920 0.602115 0.740463 O\n0.361652 0.858457 0.759537 O\n0.799434 0.250000 0.700566 O\n0.098920 0.240463 0.102115 O\n0.638348 0.141543 0.240463 O\n0.602115 0.740463 0.598920 O\n0.750000 0.299434 0.200566 O\n0.049434 0.450566 0.250000 O\n0.496805 0.858457 0.598920 O\n0.200566 0.750000 0.299434 O\n0.897885 0.496805 0.138348 O\n0.250000 0.700566 0.799434 O\n0.549434 0.299434 0.598868 O\n0.759537 0.897885 0.901080 O\n0.049434 0.098868 0.799434 O\n0.401080 0.503195 0.141543 O\n0.138348 0.897885 0.496805 O\n0.861652 0.259537 0.358457 O\n0.200566 0.950566 0.901132 O\n0.299434 0.200566 0.750000 O\n0.503195 0.861652 0.102115 O\n0.358457 0.996805 0.098920 O\n0.102115 0.503195 0.861652 O\n0.397885 0.638348 0.996805 O\n0.259537 0.401080 0.397885 O\n0.401132 0.450566 0.700566 O\n0.700566 0.799434 0.250000 O\n0.401080 0.397885 0.259537 O\n0.102115 0.098920 0.240463 O\n0.549434 0.750000 0.950566 O\n0.799434 0.049434 0.098868 O\n0.361652 0.003195 0.602115 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Sr",
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O-Sr",
"density": 4.113022502186309,
"density_atomic": 0.07887562277359951,
"volume": 1724.2336125873433,
"volume_molar": 7.634983469209036,
"formula_full": "Sr32 Li8 B24 O72",
"formula_reduced": "Sr4Li(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1013.37966787,
"energy_per_atom": -7.451321087279412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -963.91566787,
"band_gap": 4.1874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0975461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.076000Z",
"spacegroup": 230
},
{
"id": "mp-574458",
"created_at": "2022-09-04T14:47:22.544992Z",
"structure_string": "Zr42 Re50\n1.0\n8.051840 -12.983346 0.000000\n8.051840 12.983346 0.000000\n-12.883409 0.000000 8.210797\nZr Re\n42 50\ndirect\n0.550330 0.319336 0.435323 Zr\n0.054351 0.750000 0.445649 Zr\n0.315380 0.548151 0.774013 Zr\n0.455738 0.361394 0.937811 Zr\n0.274013 0.048151 0.815380 Zr\n0.955738 0.437811 0.861394 Zr\n0.638606 0.062189 0.544262 Zr\n0.548151 0.774013 0.315380 Zr\n0.138606 0.044262 0.562189 Zr\n0.437811 0.861394 0.955738 Zr\n0.435323 0.550330 0.319336 Zr\n0.945649 0.250000 0.554351 Zr\n0.937811 0.455738 0.361394 Zr\n0.774013 0.315380 0.548151 Zr\n0.361394 0.937811 0.455738 Zr\n0.180664 0.949670 0.064677 Zr\n0.815380 0.274013 0.048151 Zr\n0.062189 0.544262 0.638606 Zr\n0.684620 0.451849 0.225987 Zr\n0.544262 0.638606 0.062189 Zr\n0.554351 0.945649 0.250000 Zr\n0.184620 0.725987 0.951849 Zr\n0.048151 0.815380 0.274013 Zr\n0.064677 0.180664 0.949670 Zr\n0.680664 0.564677 0.449670 Zr\n0.319336 0.435323 0.550330 Zr\n0.044263 0.562189 0.138606 Zr\n0.951849 0.184620 0.725987 Zr\n0.564677 0.449670 0.680664 Zr\n0.449670 0.680664 0.564677 Zr\n0.725987 0.951849 0.184620 Zr\n0.861394 0.955738 0.437811 Zr\n0.250000 0.554351 0.945649 Zr\n0.750000 0.445649 0.054351 Zr\n0.935323 0.819336 0.050330 Zr\n0.451849 0.225987 0.684620 Zr\n0.445649 0.054351 0.750000 Zr\n0.949670 0.064677 0.180664 Zr\n0.819336 0.050330 0.935323 Zr\n0.050330 0.935323 0.819336 Zr\n0.225987 0.684620 0.451849 Zr\n0.562189 0.138606 0.044262 Zr\n0.688950 0.572058 0.981712 Re\n0.885364 0.881908 0.235516 Re\n0.311050 0.427942 0.018288 Re\n0.735516 0.381908 0.385364 Re\n0.427942 0.018288 0.311050 Re\n0.632701 0.693927 0.929824 Re\n0.072058 0.188950 0.481712 Re\n0.385364 0.735516 0.381908 Re\n0.750000 0.194699 0.305301 Re\n0.070176 0.367299 0.306073 Re\n0.367299 0.306073 0.070176 Re\n0.810711 0.689289 0.750000 Re\n0.572058 0.981712 0.688950 Re\n0.189289 0.310711 0.250000 Re\n0.264484 0.618092 0.614636 Re\n0.811050 0.518288 0.927942 Re\n0.929824 0.632701 0.693927 Re\n0.194699 0.305301 0.750000 Re\n0.429824 0.193927 0.132701 Re\n0.764484 0.114636 0.118092 Re\n0.927942 0.811050 0.518288 Re\n0.570176 0.806073 0.867299 Re\n0.693927 0.929824 0.632701 Re\n0.118092 0.764484 0.114636 Re\n0.618092 0.614636 0.264484 Re\n0.132701 0.429824 0.193927 Re\n0.867299 0.570176 0.806073 Re\n0.193927 0.132701 0.429824 Re\n0.306073 0.070176 0.367299 Re\n0.881908 0.235516 0.885364 Re\n0.518288 0.927942 0.811050 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.250000 0.189289 0.310711 Re\n0.305301 0.750000 0.194699 Re\n0.310711 0.250000 0.189289 Re\n0.235516 0.885364 0.881908 Re\n0.750000 0.810711 0.689289 Re\n0.114636 0.118092 0.764484 Re\n0.018288 0.311050 0.427942 Re\n0.689289 0.750000 0.810711 Re\n0.614636 0.264484 0.618092 Re\n0.381908 0.385364 0.735516 Re\n0.481712 0.072058 0.188950 Re\n0.694699 0.250000 0.805301 Re\n0.250000 0.805301 0.694699 Re\n0.805301 0.694699 0.250000 Re\n0.188950 0.481712 0.072058 Re\n0.806073 0.867299 0.570176 Re\n0.981712 0.688950 0.572058 Re\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Zr",
"Re"
],
"chemical_system": "Re-Zr",
"density": 12.711754156498094,
"density_atomic": 0.053590862831539895,
"volume": 1716.7105573425313,
"volume_molar": 11.237252848363884,
"formula_full": "Zr42 Re50",
"formula_reduced": "Zr21Re25",
"formula_anonymous": "A21B25",
"energy": -1013.32662333,
"energy_per_atom": -11.014419818804347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.32662333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.121000Z",
"spacegroup": 167
}
]
}