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{
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"results": [
{
"id": "jvasp-52817",
"created_at": "2022-09-04T14:36:12.927248Z",
"updated_at": "2022-09-04T14:36:12.927271Z",
"structure_string": "Li1 Al3 Si9 N14 O2\n1.0\n5.709014 -0.000850 -0.003979\n0.016098 7.880025 0.002539\n0.026794 3.904131 6.858375\nLi Al Si N O\n1 3 9 14 2\ndirect\n0.285365 0.333040 0.338636 Li\n0.542050 0.754798 0.166264 Al\n0.842942 0.424011 0.496611 Al\n0.340417 0.575750 0.909247 Al\n0.050688 0.250552 0.921974 Si\n0.331845 0.512185 0.570929 Si\n0.039848 0.915922 0.832491 Si\n0.342055 0.910514 0.514322 Si\n0.540092 0.093526 0.741285 Si\n0.840324 0.083186 0.428631 Si\n0.543086 0.171070 0.082174 Si\n0.851809 0.482505 0.080528 Si\n0.051051 0.832354 0.252880 Si\n0.799132 0.013356 0.676569 N\n0.291845 0.309285 0.019327 N\n0.053332 0.663227 0.954237 N\n0.073010 0.387276 0.672106 N\n0.414995 0.669299 0.653022 N\n0.297785 0.991462 0.685361 N\n0.280218 0.668711 0.320515 N\n0.795690 0.316745 0.000614 N\n0.563741 0.053185 0.342951 N\n0.540924 0.344659 0.587930 N\n0.544149 0.014452 0.987829 N\n0.918543 0.331579 0.324862 N\n0.041931 0.997289 0.003829 N\n0.065429 0.947957 0.393975 N\n0.580750 0.595211 0.059563 O\n0.805741 0.690238 0.314663 O\n",
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"Si",
"N",
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"density_atomic": 0.09400842318179208,
"volume": 308.48299565582795,
"volume_molar": 6.405958696227119,
"formula_full": "Li1 Al3 Si9 N14 O2",
"formula_reduced": "LiAl3Si9(N7O)2",
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{
"id": "jvasp-42946",
"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 4.050010166506657,
"density_atomic": 0.09981589086952763,
"volume": 280.516456408726,
"volume_molar": 6.033248521391972,
"formula_full": "Li4 Ti3 V3 Cr2 O16",
"formula_reduced": "Li4Ti3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
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{
"id": "jvasp-44783",
"created_at": "2022-09-04T14:38:08.939646Z",
"updated_at": "2022-09-04T14:38:08.939671Z",
"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n5.819213 0.001316 -0.000446\n-2.909545 -5.040913 0.005644\n-0.048175 0.017256 -9.463685\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.659706 0.329859 0.103751 Li\n0.001270 0.000640 0.005410 Li\n0.004019 0.002046 0.505126 Li\n0.328117 0.664065 0.607425 Li\n0.669425 0.334745 0.505439 Ti\n0.335250 0.667621 0.002489 Ti\n0.172868 0.821171 0.283211 V\n0.348967 0.174472 0.780811 V\n0.172855 0.351723 0.283207 V\n0.662777 0.831407 0.286702 Cr\n0.827331 0.658566 0.785616 Cr\n0.827330 0.168773 0.785615 Cr\n0.666356 0.833181 0.903832 O\n0.167465 0.833968 0.902214 O\n0.335011 0.667522 0.401262 O\n0.479576 0.519772 0.160758 O\n0.479575 0.959824 0.160755 O\n0.334581 0.167313 0.400849 O\n0.515497 0.034868 0.657926 O\n0.957286 0.478645 0.661979 O\n0.837214 0.169935 0.403409 O\n0.005174 0.002602 0.193865 O\n0.003656 0.001832 0.693348 O\n0.659245 0.329629 0.897567 O\n0.029257 0.514640 0.156025 O\n0.837219 0.667328 0.403419 O\n0.515495 0.480632 0.657929 O\n0.167463 0.333495 0.902217 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10087456469082524,
"volume": 277.57244936638284,
"volume_molar": 5.969929861365466,
"formula_full": "Li4 Ti2 V3 Cr3 O16",
"formula_reduced": "Li4Ti2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-45078",
"created_at": "2022-09-04T14:38:08.433428Z",
"updated_at": "2022-09-04T14:38:08.433453Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n0.000000 5.282388 -0.002550\n6.621327 0.000000 0.000000\n0.000000 -0.077293 -9.002156\nNa Mn P C O\n6 2 2 2 14\ndirect\n-0.000040 0.513567 0.999952 Na\n0.560739 0.763701 0.836402 Na\n0.500109 0.513412 0.500065 Na\n0.499892 0.013412 0.499935 Na\n0.439262 0.263701 0.163599 Na\n0.000041 0.013567 0.000049 Na\n0.979963 0.263456 0.704567 Mn\n0.020038 0.763456 0.295433 Mn\n0.984093 0.263470 0.342675 P\n0.015908 0.763470 0.657325 P\n0.502719 0.263477 0.850410 C\n0.497282 0.763477 0.149590 C\n0.072620 0.450419 0.251038 O\n0.072867 0.076514 0.251129 O\n0.443192 0.763338 0.288982 O\n0.696382 0.263390 0.364561 O\n0.127414 0.263578 0.494837 O\n0.872587 0.763579 0.505164 O\n0.680849 0.263519 0.950776 O\n0.556809 0.263337 0.711019 O\n0.927134 0.576514 0.748871 O\n0.927381 0.950419 0.748962 O\n0.265802 0.263562 0.892937 O\n0.734199 0.763562 0.107063 O\n0.303619 0.763390 0.635439 O\n0.319152 0.763519 0.049225 O\n",
"nsites": 26,
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"elements": [
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"density": 2.9416070138756485,
"density_atomic": 0.08257520854334673,
"volume": 314.8644788023957,
"volume_molar": 7.292916198738705,
"formula_full": "Na6 Mn2 P2 C2 O14",
"formula_reduced": "Na3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.4899972493368714,
"spacegroup": 11
},
{
"id": "jvasp-45228",
"created_at": "2022-09-04T14:38:04.749053Z",
"updated_at": "2022-09-04T14:38:04.749085Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.274307 -0.008791\n6.590338 0.000000 0.000000\n0.000000 -0.072664 -8.908998\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.999623 0.514201 0.998992 Na\n0.561190 0.765928 0.838043 Na\n0.500785 0.512277 0.501155 Na\n0.499216 0.012277 0.498845 Na\n0.438811 0.265928 0.161957 Na\n0.000378 0.014200 0.001008 Na\n0.970908 0.262407 0.703443 Fe\n0.029093 0.762407 0.296557 Fe\n0.984055 0.263433 0.343839 P\n0.015947 0.763434 0.656162 P\n0.502371 0.263000 0.845329 C\n0.497631 0.763000 0.154671 C\n0.075980 0.450542 0.251772 O\n0.078992 0.075755 0.253681 O\n0.437550 0.760982 0.294640 O\n0.695639 0.262528 0.362617 O\n0.121631 0.266294 0.500071 O\n0.878370 0.766294 0.499929 O\n0.679249 0.263664 0.947999 O\n0.562451 0.260982 0.705360 O\n0.921009 0.575755 0.746319 O\n0.924022 0.950542 0.748228 O\n0.264407 0.264392 0.885885 O\n0.735594 0.764392 0.114115 O\n0.304362 0.762529 0.637383 O\n0.320753 0.763664 0.052001 O\n",
"nsites": 26,
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"density_atomic": 0.08395865808127094,
"volume": 309.67622153789455,
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"formula_full": "Na6 Fe2 P2 C2 O14",
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{
"id": "jvasp-95217",
"created_at": "2022-09-04T14:36:08.557142Z",
"updated_at": "2022-09-04T14:36:08.557175Z",
"structure_string": "Sm2 P6 H10 N2 O20\n1.0\n6.740408 -0.006007 -1.952311\n0.432620 7.412984 -2.207213\n-0.039459 -0.020373 8.634931\nSm P H N O\n2 6 10 2 20\ndirect\n0.772244 0.369177 0.007783 Sm\n0.227756 0.630823 0.992218 Sm\n0.671027 0.694271 0.841919 P\n0.328973 0.305729 0.158081 P\n0.854971 0.965072 0.140068 P\n0.145029 0.034928 0.859932 P\n0.672236 0.772089 0.313205 P\n0.327765 0.227910 0.686796 P\n0.344032 0.694321 0.539443 H\n0.655968 0.305678 0.460557 H\n0.148001 0.602292 0.373855 H\n0.851999 0.397707 0.626145 H\n0.687540 0.802542 0.578977 H\n0.806529 0.181681 0.585111 H\n0.312461 0.197457 0.421023 H\n0.894759 0.251576 0.450051 H\n0.193472 0.818318 0.414890 H\n0.105241 0.748424 0.549949 H\n0.197450 0.714884 0.470009 N\n0.802550 0.285115 0.529992 N\n0.747688 0.855074 0.507533 O\n0.198381 0.392541 0.745680 O\n0.801619 0.607459 0.254320 O\n0.450438 0.753867 0.256250 O\n0.549562 0.246132 0.743750 O\n0.279577 0.061286 0.747767 O\n0.720423 0.938714 0.252233 O\n0.131807 0.834287 0.823011 O\n0.868193 0.165713 0.176989 O\n0.043930 0.849026 0.162892 O\n0.277903 0.099014 0.049650 O\n0.722098 0.900985 0.950350 O\n0.134227 0.425766 0.129910 O\n0.865773 0.574233 0.870091 O\n0.465654 0.368060 0.076730 O\n0.534346 0.631940 0.923270 O\n0.413529 0.296601 0.336580 O\n0.586471 0.703399 0.663420 O\n0.956070 0.150973 0.837109 O\n0.252312 0.144925 0.492467 O\n",
"nsites": 40,
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"elements": [
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"volume_molar": 6.4831740616750535,
"formula_full": "Sm2 P6 H10 N2 O20",
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"formula_anonymous": "ABC3D5E10",
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"spacegroup": 2
},
{
"id": "jvasp-46838",
"created_at": "2022-09-04T14:37:58.155538Z",
"updated_at": "2022-09-04T14:37:58.155564Z",
"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07273581053440256,
"volume": 329.9612642475262,
"volume_molar": 8.279471577692325,
"formula_full": "Na4 Y2 P2 C2 O14",
"formula_reduced": "Na2YPCO7",
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"spacegroup": 11
},
{
"id": "jvasp-48193",
"created_at": "2022-09-04T14:37:56.696911Z",
"updated_at": "2022-09-04T14:37:56.696922Z",
"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n5.696647 -0.015190 0.056707\n2.788546 4.967183 0.059999\n0.129287 0.065771 9.388334\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.324579 0.324669 0.892056 Li\n0.022906 0.022672 0.994469 Li\n0.016709 0.016181 0.496181 Li\n0.656086 0.656313 0.401854 Li\n0.660322 0.162469 0.212488 Ti\n0.161970 0.660351 0.212467 Ti\n0.832526 0.832619 0.709980 Ti\n0.828471 0.341361 0.713361 Co\n0.341518 0.828288 0.713365 Co\n0.174748 0.174680 0.212958 Co\n0.332012 0.331958 0.489640 Ni\n0.664404 0.664441 0.981674 Ni\n0.838102 0.838209 0.099550 O\n0.836721 0.336390 0.103026 O\n0.664584 0.664323 0.604333 O\n0.511786 0.953363 0.842546 O\n0.953336 0.511829 0.842536 O\n0.166935 0.166712 0.608289 O\n0.030685 0.471836 0.342285 O\n0.473861 0.474102 0.343705 O\n0.166005 0.675835 0.599582 O\n0.003179 0.003122 0.811460 O\n0.002832 0.002947 0.311110 O\n0.338682 0.338604 0.096492 O\n0.513145 0.513088 0.827508 O\n0.676138 0.165782 0.599541 O\n0.471675 0.030942 0.342325 O\n0.336409 0.836607 0.103062 O\n",
"nsites": 28,
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"elements": [
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"volume": 266.0040608311527,
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"formula_full": "Li4 Ti3 Co3 Ni2 O16",
"formula_reduced": "Li4Ti3Co3(NiO8)2",
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},
{
"id": "jvasp-88681",
"created_at": "2022-09-04T14:36:08.113246Z",
"updated_at": "2022-09-04T14:36:08.113283Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.5525157265824956,
"density_atomic": 0.0783717066957896,
"volume": 459.3494453264732,
"volume_molar": 7.6840750493998495,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
"formula_anonymous": "ABC2D2E3",
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"spacegroup": 19
},
{
"id": "jvasp-28568",
"created_at": "2022-09-04T14:36:07.971449Z",
"updated_at": "2022-09-04T14:36:07.971476Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360176 0.000000 0.000000\n-1.680088 2.906744 0.139395\n0.000000 0.994071 20.100819\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.586656 0.173309 0.588367 Te\n0.522620 0.045239 0.778807 Te\n0.441435 0.882870 0.020884 Mo\n0.670576 0.341153 0.336476 Mo\n0.221299 0.442599 0.683633 W\n0.309345 0.618691 0.419474 Se\n0.365142 0.730285 0.253468 Se\n0.800179 0.600358 0.945293 S\n0.749346 0.498691 0.096440 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 7.231551665666075,
"density_atomic": 0.04595059597994418,
"volume": 195.86253035604116,
"volume_molar": 13.105685860153919,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.6665960074074073,
"spacegroup": 160
},
{
"id": "jvasp-90117",
"created_at": "2022-09-04T14:37:41.240990Z",
"updated_at": "2022-09-04T14:37:41.241011Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n3.940164 -0.000000 -0.869246\n-0.191766 3.935495 -0.869246\n0.302848 0.317965 10.737475\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.579079 0.579080 0.158158 Sr\n0.420920 0.420922 0.841841 Sr\n0.749999 0.250001 0.499999 Cd\n0.249999 0.750002 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.859151 0.859154 0.718302 S\n0.140848 0.140848 0.281697 S\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500001 -0.000000 O\n",
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"elements": [
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"chemical_system": "Cd-Cu-O-S-Sr",
"density": 5.51026951085569,
"density_atomic": 0.05335589292724577,
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"volume_molar": 11.286739720037259,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
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{
"id": "jvasp-22783",
"created_at": "2022-09-04T14:37:40.601540Z",
"updated_at": "2022-09-04T14:37:40.601562Z",
"structure_string": "Be6 Cd8 Si6 Se2 O24\n1.0\n8.585742 -0.000000 0.000000\n0.000000 8.585742 0.000000\n-0.000000 0.000000 8.585742\nBe Cd Si Se O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.324394 0.324394 0.675606 Cd\n0.175606 0.175606 0.175606 Cd\n0.675606 0.675606 0.675606 Cd\n0.824394 0.175606 0.824394 Cd\n0.824394 0.824394 0.175606 Cd\n0.675606 0.324394 0.324394 Cd\n0.324394 0.675606 0.324394 Cd\n0.175606 0.824394 0.824394 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.355425 0.644345 0.068787 O\n0.355655 0.068787 0.644574 O\n0.068787 0.355425 0.644345 O\n0.068787 0.644574 0.355655 O\n0.644345 0.931213 0.644574 O\n0.931213 0.644574 0.644345 O\n0.644345 0.068787 0.355425 O\n0.355655 0.931213 0.355425 O\n0.931213 0.355425 0.355655 O\n0.144345 0.855425 0.568787 O\n0.855655 0.144574 0.568787 O\n0.855425 0.431213 0.855655 O\n0.568787 0.144345 0.855425 O\n0.144574 0.568787 0.855655 O\n0.144574 0.431213 0.144345 O\n0.355425 0.355655 0.931213 O\n0.144345 0.144574 0.431213 O\n0.855655 0.855425 0.431213 O\n0.568787 0.855655 0.144574 O\n0.431213 0.855655 0.855425 O\n0.855425 0.568787 0.144345 O\n0.644574 0.355655 0.068787 O\n0.431213 0.144345 0.144574 O\n0.644574 0.644345 0.931213 O\n",
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],
"chemical_system": "Be-Cd-O-Se-Si",
"density": 4.365273056555881,
"density_atomic": 0.07268157503926204,
"volume": 632.8976769580344,
"volume_molar": 8.285649776778895,
"formula_full": "Be6 Cd8 Si6 Se2 O24",
"formula_reduced": "Be3Cd4Si3SeO12",
"formula_anonymous": "AB3C3D4E12",
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]
}