HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=35",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=33",
"results": [
{
"id": "oqmd-689010",
"created_at": "2022-09-04T15:52:20.791210Z",
"updated_at": "2022-09-04T15:52:20.791238Z",
"structure_string": "Na16 P12 H12 O44\n1.0\n6.773821 0.000000 0.000000\n0.000000 11.851860 0.000000\n0.000000 0.000000 11.640237\nH Na O P\n12 16 44 12\ndirect\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.038694 0.236157 0.187856 H\n0.461306 0.736157 0.187856 H\n0.961306 0.236157 0.312144 H\n0.538694 0.736157 0.312144 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.461306 0.263843 0.687856 H\n0.038694 0.763843 0.687856 H\n0.538694 0.263843 0.812144 H\n0.961306 0.763843 0.812144 H\n0.303347 0.192850 0.004010 Na\n0.196653 0.692850 0.004010 Na\n0.712714 0.094767 0.187565 Na\n0.787286 0.594767 0.187565 Na\n0.287286 0.094767 0.312435 Na\n0.212714 0.594767 0.312435 Na\n0.696653 0.192850 0.495990 Na\n0.803347 0.692850 0.495990 Na\n0.196653 0.307150 0.504010 Na\n0.303347 0.807150 0.504010 Na\n0.787286 0.405233 0.687565 Na\n0.712714 0.905233 0.687565 Na\n0.212714 0.405233 0.812435 Na\n0.287286 0.905233 0.812435 Na\n0.803347 0.307150 0.995990 Na\n0.696653 0.807150 0.995990 Na\n0.849397 0.053161 0.006603 O\n0.650603 0.553161 0.006603 O\n0.093589 0.325484 0.086912 O\n0.406411 0.825484 0.086912 O\n0.411824 0.043185 0.118136 O\n0.088176 0.543185 0.118136 O\n0.571166 0.274419 0.146707 O\n0.928834 0.774419 0.146707 O\n0.335055 0.429361 0.213850 O\n0.164945 0.929361 0.213850 O\n0.000000 0.182304 0.250000 O\n0.500000 0.682304 0.250000 O\n0.664945 0.429361 0.286150 O\n0.835055 0.929361 0.286150 O\n0.428834 0.274419 0.353293 O\n0.071166 0.774419 0.353293 O\n0.588176 0.043185 0.381864 O\n0.911824 0.543185 0.381864 O\n0.906411 0.325484 0.413088 O\n0.593589 0.825484 0.413088 O\n0.150603 0.053161 0.493397 O\n0.349397 0.553161 0.493397 O\n0.650603 0.446839 0.506603 O\n0.849397 0.946839 0.506603 O\n0.406411 0.174516 0.586912 O\n0.093589 0.674516 0.586912 O\n0.088176 0.456815 0.618136 O\n0.411824 0.956815 0.618136 O\n0.928834 0.225581 0.646707 O\n0.571166 0.725581 0.646707 O\n0.164945 0.070639 0.713850 O\n0.335055 0.570639 0.713850 O\n0.500000 0.317696 0.750000 O\n0.000000 0.817696 0.750000 O\n0.835055 0.070639 0.786150 O\n0.664945 0.570639 0.786150 O\n0.071166 0.225581 0.853293 O\n0.428834 0.725581 0.853293 O\n0.911824 0.456815 0.881864 O\n0.588176 0.956815 0.881864 O\n0.593589 0.174516 0.913088 O\n0.906411 0.674516 0.913088 O\n0.349397 0.446839 0.993397 O\n0.150603 0.946839 0.993397 O\n0.203239 0.436464 0.096229 P\n0.296761 0.936464 0.096229 P\n0.500000 0.338208 0.250000 P\n0.000000 0.838208 0.250000 P\n0.796761 0.436464 0.403771 P\n0.703239 0.936464 0.403771 P\n0.296761 0.063536 0.596229 P\n0.203239 0.563536 0.596229 P\n0.000000 0.161792 0.750000 P\n0.500000 0.661792 0.750000 P\n0.703239 0.063536 0.903771 P\n0.796761 0.563536 0.903771 P\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
"Na",
"O",
"P"
],
"chemical_system": "H-Na-O-P",
"density": 2.586462631877479,
"density_atomic": 0.08988707210999645,
"volume": 934.5059086718016,
"volume_molar": 6.699673956039636,
"formula_full": "Na16 P12 H12 O44",
"formula_reduced": "Na4P3H3O11",
"formula_anonymous": "A3B3C4D11",
"formation_energy": -2.253325085666916,
"spacegroup": 60
},
{
"id": "oqmd-1102925",
"created_at": "2022-09-04T15:34:48.934077Z",
"updated_at": "2022-09-04T15:34:48.934092Z",
"structure_string": "Dy12 Si12 H12 O48\n1.0\n9.455146 0.000000 0.000000\n-4.727573 8.188397 0.000000\n0.000000 0.000000 13.322689\nDy H O Si\n12 12 48 12\ndirect\n0.738067 0.261932 0.166667 Dy\n0.284554 0.284554 0.166667 Dy\n0.715447 0.715447 0.166667 Dy\n0.261932 0.738068 0.166667 Dy\n0.284554 0.000000 0.500000 Dy\n0.715446 0.000000 0.500000 Dy\n0.738068 0.476136 0.500000 Dy\n0.261933 0.523866 0.500000 Dy\n0.523865 0.261932 0.833333 Dy\n0.000000 0.284554 0.833333 Dy\n0.000000 0.715447 0.833333 Dy\n0.476135 0.738068 0.833333 Dy\n0.500000 0.000000 0.000000 H\n0.500001 0.500000 0.005380 H\n0.000000 0.000000 0.166667 H\n0.500001 0.500000 0.327954 H\n0.000000 0.500000 0.333334 H\n0.500000 0.000000 0.338712 H\n0.000000 0.000000 0.500000 H\n0.500000 0.000000 0.661288 H\n0.500001 0.500000 0.666666 H\n0.000000 0.500000 0.672046 H\n0.000000 0.000000 0.833333 H\n0.000000 0.500000 0.994620 H\n0.357399 0.382749 0.007823 O\n0.642601 0.617253 0.007823 O\n0.705370 0.139163 0.028529 O\n0.294631 0.860838 0.028529 O\n0.170843 0.047164 0.098490 O\n0.829156 0.952835 0.098490 O\n0.751825 0.484639 0.116738 O\n0.248174 0.515361 0.116738 O\n0.515361 0.248174 0.216595 O\n0.484639 0.751826 0.216595 O\n0.047166 0.170844 0.234844 O\n0.952834 0.829155 0.234844 O\n0.860837 0.294632 0.304804 O\n0.139163 0.705369 0.304804 O\n0.382749 0.357400 0.325511 O\n0.617252 0.642601 0.325511 O\n0.382748 0.025348 0.341156 O\n0.617252 0.974651 0.341156 O\n0.139163 0.433794 0.361862 O\n0.860838 0.566207 0.361862 O\n0.952835 0.123679 0.431823 O\n0.047165 0.876322 0.431823 O\n0.515361 0.267187 0.450072 O\n0.484639 0.732814 0.450072 O\n0.751826 0.267187 0.549928 O\n0.248175 0.732814 0.549928 O\n0.170845 0.123679 0.568177 O\n0.829156 0.876322 0.568177 O\n0.294632 0.433794 0.638138 O\n0.705369 0.566207 0.638138 O\n0.642601 0.025348 0.658844 O\n0.357400 0.974651 0.658844 O\n0.974651 0.357400 0.674489 O\n0.025348 0.642601 0.674489 O\n0.433794 0.294632 0.695196 O\n0.566206 0.705369 0.695196 O\n0.123679 0.170844 0.765156 O\n0.876321 0.829155 0.765156 O\n0.732813 0.248174 0.783405 O\n0.267187 0.751826 0.783405 O\n0.732814 0.484639 0.883262 O\n0.267186 0.515361 0.883262 O\n0.876321 0.047164 0.901510 O\n0.123679 0.952835 0.901510 O\n0.433794 0.139163 0.971471 O\n0.566206 0.860838 0.971471 O\n0.025350 0.382749 0.992177 O\n0.974652 0.617253 0.992177 O\n0.243557 0.000000 0.000000 Si\n0.756442 0.000000 0.000000 Si\n0.229423 0.458846 0.000000 Si\n0.770577 0.541155 0.000000 Si\n0.458845 0.229423 0.333334 Si\n0.000000 0.243558 0.333334 Si\n0.000000 0.756442 0.333334 Si\n0.541155 0.770577 0.333334 Si\n0.770577 0.229423 0.666666 Si\n0.243558 0.243558 0.666666 Si\n0.756443 0.756442 0.666666 Si\n0.229422 0.770577 0.666666 Si\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Dy",
"H",
"O",
"Si"
],
"chemical_system": "Dy-H-O-Si",
"density": 4.937611874455666,
"density_atomic": 0.08143671865628262,
"volume": 1031.475744430914,
"volume_molar": 7.3948715755818455,
"formula_full": "Dy12 Si12 H12 O48",
"formula_reduced": "DySiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.53422845129036,
"spacegroup": 181
},
{
"id": "oqmd-1101042",
"created_at": "2022-09-04T15:34:25.700915Z",
"updated_at": "2022-09-04T15:34:25.700948Z",
"structure_string": "Er12 Si12 H12 O48\n1.0\n-0.000131 12.844682 -0.000001\n-0.000001 -0.000002 15.536601\n4.324905 -0.000045 -0.000000\nEr H O Si\n12 12 48 12\ndirect\n0.433762 0.598115 0.146662 Er\n0.433762 0.901885 0.146662 Er\n0.889226 0.250000 0.210265 Er\n0.389217 0.250000 0.289750 Er\n0.933753 0.901888 0.353347 Er\n0.933753 0.598112 0.353349 Er\n0.066247 0.098112 0.646652 Er\n0.066247 0.401888 0.646652 Er\n0.610784 0.750000 0.710249 Er\n0.110775 0.750000 0.789734 Er\n0.566237 0.098115 0.853338 Er\n0.566237 0.401885 0.853338 Er\n0.247901 0.086559 0.128676 H\n0.247902 0.413441 0.128676 H\n0.786710 0.750000 0.180067 H\n0.286704 0.750000 0.319905 H\n0.747895 0.413433 0.371314 H\n0.747895 0.086567 0.371316 H\n0.252105 0.586567 0.628685 H\n0.252105 0.913433 0.628685 H\n0.713296 0.250000 0.680097 H\n0.213290 0.250000 0.819932 H\n0.752100 0.586560 0.871323 H\n0.752100 0.913441 0.871323 H\n0.234225 0.250000 0.052092 O\n0.366963 0.750000 0.095567 O\n0.772607 0.570834 0.104904 O\n0.772607 0.929166 0.104905 O\n0.807764 0.117887 0.124009 O\n0.807764 0.382113 0.124009 O\n0.050950 0.335826 0.151524 O\n0.050950 0.164174 0.151526 O\n0.587171 0.668001 0.157189 O\n0.587171 0.831999 0.157189 O\n0.576596 0.507854 0.220020 O\n0.576596 0.992145 0.220020 O\n0.076599 0.507859 0.279981 O\n0.076599 0.992141 0.279981 O\n0.087162 0.668003 0.342820 O\n0.087163 0.831997 0.342820 O\n0.550947 0.164177 0.348498 O\n0.550947 0.335823 0.348498 O\n0.307762 0.382118 0.376015 O\n0.307762 0.117882 0.376018 O\n0.272613 0.570835 0.395076 O\n0.272613 0.929165 0.395076 O\n0.866971 0.750000 0.404394 O\n0.734235 0.250000 0.447949 O\n0.265766 0.750000 0.552050 O\n0.133029 0.250000 0.595606 O\n0.727387 0.070835 0.604923 O\n0.727387 0.429165 0.604923 O\n0.692237 0.617881 0.623984 O\n0.692237 0.882118 0.623984 O\n0.449054 0.664177 0.651501 O\n0.449054 0.835823 0.651501 O\n0.912838 0.331997 0.657180 O\n0.912838 0.168003 0.657182 O\n0.923400 0.007859 0.720018 O\n0.923400 0.492141 0.720021 O\n0.423404 0.007855 0.779981 O\n0.423404 0.492145 0.779981 O\n0.412829 0.168001 0.842810 O\n0.412829 0.331999 0.842810 O\n0.949049 0.664174 0.848478 O\n0.949049 0.835826 0.848478 O\n0.192236 0.882114 0.875991 O\n0.192236 0.617887 0.875993 O\n0.227393 0.070834 0.895095 O\n0.227393 0.429165 0.895095 O\n0.633037 0.250000 0.904434 O\n0.765775 0.750000 0.947910 O\n0.159111 0.912938 0.218306 Si\n0.159111 0.587061 0.218308 Si\n0.120822 0.250000 0.222140 Si\n0.620828 0.250000 0.277900 Si\n0.659101 0.587049 0.281682 Si\n0.659101 0.912952 0.281682 Si\n0.340899 0.087049 0.718317 Si\n0.340899 0.412952 0.718317 Si\n0.379172 0.750000 0.722099 Si\n0.879178 0.750000 0.777859 Si\n0.840888 0.087062 0.781693 Si\n0.840888 0.412939 0.781694 Si\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Er",
"H",
"O",
"Si"
],
"chemical_system": "Er-H-O-Si",
"density": 6.010796856524208,
"density_atomic": 0.09732476067061277,
"volume": 863.0897155174183,
"volume_molar": 6.187675899231249,
"formula_full": "Er12 Si12 H12 O48",
"formula_reduced": "ErSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.88770003509988,
"spacegroup": 62
},
{
"id": "oqmd-11212",
"created_at": "2022-09-04T14:49:00.507526Z",
"updated_at": "2022-09-04T14:49:00.507553Z",
"structure_string": "Li12 Zn6 Sn18 O48\n1.0\n9.057246 5.217536 0.000000\n-9.057246 5.217536 0.000000\n0.000000 0.000000 9.833371\nLi O Sn Zn\n12 48 18 6\ndirect\n0.833311 0.833311 0.009001 Li\n0.834562 0.335042 0.009361 Li\n0.335042 0.834562 0.009361 Li\n0.666613 0.305967 0.283348 Li\n0.305967 0.666613 0.283348 Li\n0.019896 0.019896 0.285412 Li\n0.166689 0.166689 0.509000 Li\n0.664959 0.165439 0.509361 Li\n0.165439 0.664959 0.509361 Li\n0.694034 0.333388 0.783349 Li\n0.333388 0.694034 0.783349 Li\n0.980103 0.980103 0.785411 Li\n0.665751 0.335116 0.105314 O\n0.335116 0.665751 0.105314 O\n0.000000 0.000000 0.105499 O\n0.331821 0.150721 0.128875 O\n0.150721 0.331821 0.128875 O\n0.517062 0.517062 0.130968 O\n0.846321 0.179477 0.139662 O\n0.179477 0.846321 0.139662 O\n0.487697 0.003592 0.139895 O\n0.003592 0.487697 0.139895 O\n0.818373 0.665833 0.142021 O\n0.665833 0.818373 0.142021 O\n0.500014 0.165223 0.383822 O\n0.165223 0.500014 0.383822 O\n0.169160 0.005200 0.383988 O\n0.005200 0.169160 0.383988 O\n0.828029 0.328902 0.386487 O\n0.328902 0.828029 0.386487 O\n0.664660 0.492992 0.386767 O\n0.492992 0.664660 0.386767 O\n0.843270 0.843270 0.386989 O\n0.334748 0.334748 0.390674 O\n0.998525 0.666744 0.394924 O\n0.666744 0.998525 0.394924 O\n0.664883 0.334248 0.605314 O\n0.334248 0.664883 0.605314 O\n0.000000 0.000000 0.605497 O\n0.849277 0.668178 0.628876 O\n0.668178 0.849277 0.628876 O\n0.482939 0.482939 0.630969 O\n0.820523 0.153679 0.639662 O\n0.153679 0.820523 0.639662 O\n0.996409 0.512303 0.639894 O\n0.512303 0.996409 0.639894 O\n0.334166 0.181626 0.642021 O\n0.181626 0.334166 0.642021 O\n0.834778 0.499986 0.883821 O\n0.499986 0.834778 0.883821 O\n0.994800 0.830840 0.883987 O\n0.830840 0.994800 0.883987 O\n0.671099 0.171971 0.886486 O\n0.171971 0.671099 0.886486 O\n0.507008 0.335340 0.886767 O\n0.335340 0.507008 0.886767 O\n0.156730 0.156730 0.886990 O\n0.665251 0.665251 0.890672 O\n0.333257 0.001476 0.894924 O\n0.001476 0.333257 0.894924 O\n0.683460 0.509564 0.003089 Sn\n0.509564 0.683460 0.003089 Sn\n0.507377 0.160632 0.003133 Sn\n0.160632 0.507377 0.003133 Sn\n0.982064 0.157362 0.003309 Sn\n0.157362 0.982064 0.003309 Sn\n0.995061 0.332424 0.282669 Sn\n0.332424 0.995061 0.282669 Sn\n0.670784 0.670784 0.283917 Sn\n0.490436 0.316540 0.503089 Sn\n0.316540 0.490436 0.503089 Sn\n0.839369 0.492624 0.503132 Sn\n0.492624 0.839369 0.503132 Sn\n0.842638 0.017935 0.503308 Sn\n0.017935 0.842638 0.503308 Sn\n0.667577 0.004940 0.782670 Sn\n0.004940 0.667577 0.782670 Sn\n0.329216 0.329216 0.783915 Sn\n0.333226 0.333226 0.189111 Zn\n0.999747 0.665365 0.193553 Zn\n0.665365 0.999747 0.193553 Zn\n0.666775 0.666775 0.689111 Zn\n0.334636 0.000254 0.693554 Zn\n0.000254 0.334636 0.693554 Zn\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"O",
"Sn",
"Zn"
],
"chemical_system": "Li-O-Sn-Zn",
"density": 6.039981934360518,
"density_atomic": 0.09038268685352763,
"volume": 929.3815322853669,
"volume_molar": 6.662936199008291,
"formula_full": "Li12 Zn6 Sn18 O48",
"formula_reduced": "Li2ZnSn3O8",
"formula_anonymous": "AB2C3D8",
"formation_energy": -1.98202909244645,
"spacegroup": 36
},
{
"id": "oqmd-687119",
"created_at": "2022-09-04T15:52:20.765953Z",
"updated_at": "2022-09-04T15:52:20.765970Z",
"structure_string": "H38 C12 S4 N10 O20\n1.0\n6.352676 0.000000 0.000000\n0.287171 9.869729 0.000000\n1.669345 1.965527 11.157047\nC H N O S\n12 38 10 20 4\ndirect\n0.088281 0.755483 0.124767 C\n0.550462 0.368001 0.177903 C\n0.441085 0.126808 0.204245 C\n0.878901 0.890220 0.260046 C\n0.796032 0.647452 0.269844 C\n0.246095 0.282520 0.327273 C\n0.753905 0.717480 0.672727 C\n0.203968 0.352548 0.730156 C\n0.121099 0.109780 0.739954 C\n0.558915 0.873192 0.795755 C\n0.449538 0.631999 0.822097 C\n0.911719 0.244517 0.875233 C\n0.141920 0.851390 0.066984 H\n0.081058 0.672179 0.074648 H\n0.630456 0.362017 0.087718 H\n0.540514 0.123360 0.118530 H\n0.489235 0.471658 0.182665 H\n0.192418 0.724423 0.192705 H\n0.930122 0.985061 0.198756 H\n0.302988 0.060038 0.217098 H\n0.810727 0.564535 0.217475 H\n0.658305 0.335880 0.244154 H\n0.535160 0.096982 0.277358 H\n0.630737 0.662205 0.307509 H\n0.719943 0.900970 0.308562 H\n0.992145 0.860370 0.323388 H\n0.192815 0.388821 0.324569 H\n0.896858 0.627002 0.340472 H\n0.110807 0.212776 0.345091 H\n0.353229 0.254510 0.394614 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.646771 0.745490 0.605386 H\n0.889193 0.787224 0.654909 H\n0.103142 0.372998 0.659528 H\n0.807185 0.611179 0.675431 H\n0.007855 0.139630 0.676612 H\n0.280057 0.099030 0.691438 H\n0.369263 0.337795 0.692491 H\n0.464840 0.903018 0.722642 H\n0.341695 0.664120 0.755846 H\n0.189273 0.435465 0.782525 H\n0.697012 0.939962 0.782902 H\n0.069878 0.014939 0.801244 H\n0.807582 0.275577 0.807295 H\n0.510765 0.528342 0.817335 H\n0.459486 0.876640 0.881470 H\n0.369544 0.637983 0.912282 H\n0.918942 0.327821 0.925352 H\n0.858080 0.148610 0.933016 H\n0.676389 0.698996 0.023245 N\n0.874789 0.776735 0.190056 N\n0.368719 0.270415 0.208236 N\n0.231771 0.606234 0.456679 N\n0.710610 0.100603 0.493095 N\n0.289390 0.899397 0.506905 N\n0.768229 0.393766 0.543321 N\n0.631281 0.729585 0.791764 N\n0.125211 0.223265 0.809944 N\n0.323611 0.301004 0.976755 N\n0.778760 0.952575 0.008382 O\n0.144746 0.462723 0.099991 O\n0.005647 0.224251 0.141746 O\n0.490211 0.842606 0.161931 O\n0.299588 0.589377 0.352348 O\n0.772428 0.129166 0.383387 O\n0.162262 0.972292 0.437889 O\n0.463703 0.863578 0.457061 O\n0.649559 0.435279 0.458255 O\n0.057728 0.660146 0.486118 O\n0.942272 0.339854 0.513882 O\n0.350441 0.564721 0.541745 O\n0.536297 0.136422 0.542939 O\n0.837738 0.027708 0.562111 O\n0.227572 0.870834 0.616613 O\n0.700412 0.410623 0.647652 O\n0.509789 0.157394 0.838069 O\n0.994353 0.775749 0.858254 O\n0.855254 0.537277 0.900009 O\n0.221240 0.047425 0.991618 O\n0.684301 0.831382 0.083380 S\n0.178435 0.318708 0.098015 S\n0.821565 0.681292 0.901985 S\n0.315699 0.168618 0.916620 S\n",
"nsites": 84,
"nelements": 5,
"elements": [
"C",
"H",
"N",
"O",
"S"
],
"chemical_system": "C-H-N-O-S",
"density": 1.8295685426840385,
"density_atomic": 0.12007928393048897,
"volume": 699.5378157703339,
"volume_molar": 5.015137135133212,
"formula_full": "H38 C12 S4 N10 O20",
"formula_reduced": "H19C6S2(NO2)5",
"formula_anonymous": "A2B5C6D10E19",
"formation_energy": -0.4551254925007406,
"spacegroup": 2
},
{
"id": "oqmd-687912",
"created_at": "2022-09-04T15:52:20.496518Z",
"updated_at": "2022-09-04T15:52:20.496551Z",
"structure_string": "Be4 H48 C16 S8 Br8\n1.0\n10.163228 0.000000 0.000000\n0.000000 9.977597 0.000000\n0.000000 0.000000 10.730474\nBe Br C H S\n4 8 16 48 8\ndirect\n0.000000 0.198992 0.250000 Be\n0.500000 0.698992 0.250000 Be\n0.500000 0.301008 0.750000 Be\n0.000000 0.801008 0.750000 Be\n0.984286 0.309783 0.081019 Br\n0.515714 0.809783 0.081019 Br\n0.015714 0.309783 0.418981 Br\n0.484286 0.809783 0.418981 Br\n0.515714 0.190217 0.581019 Br\n0.984286 0.690217 0.581019 Br\n0.484286 0.190217 0.918981 Br\n0.015714 0.690217 0.918981 Br\n0.176114 0.002916 0.088871 C\n0.323886 0.502916 0.088871 C\n0.693157 0.152674 0.233274 C\n0.806843 0.652674 0.233274 C\n0.306843 0.152674 0.266726 C\n0.193157 0.652674 0.266726 C\n0.823886 0.002916 0.411129 C\n0.676114 0.502916 0.411129 C\n0.323886 0.497084 0.588871 C\n0.176114 0.997084 0.588871 C\n0.806843 0.347326 0.733274 C\n0.693157 0.847326 0.733274 C\n0.193157 0.347326 0.766726 C\n0.306843 0.847326 0.766726 C\n0.676114 0.497084 0.911129 C\n0.823886 0.997084 0.911129 C\n0.178654 0.090619 0.027242 H\n0.321346 0.590619 0.027242 H\n0.408598 0.439221 0.066046 H\n0.091402 0.939221 0.066046 H\n0.232547 0.444608 0.080532 H\n0.267453 0.944608 0.080532 H\n0.700108 0.205650 0.143979 H\n0.799892 0.705650 0.143979 H\n0.316190 0.224299 0.189720 H\n0.183810 0.724299 0.189720 H\n0.609889 0.082855 0.231647 H\n0.890111 0.582855 0.231647 H\n0.390111 0.082855 0.268353 H\n0.109889 0.582855 0.268353 H\n0.683810 0.224299 0.310280 H\n0.816190 0.724299 0.310280 H\n0.299892 0.205650 0.356021 H\n0.200108 0.705650 0.356021 H\n0.767453 0.444608 0.419468 H\n0.732547 0.944608 0.419468 H\n0.591402 0.439221 0.433954 H\n0.908598 0.939221 0.433954 H\n0.821346 0.090619 0.472758 H\n0.678654 0.590619 0.472758 H\n0.321346 0.409381 0.527242 H\n0.178654 0.909381 0.527242 H\n0.091402 0.060779 0.566046 H\n0.408598 0.560779 0.566046 H\n0.267453 0.055392 0.580532 H\n0.232547 0.555392 0.580532 H\n0.799892 0.294350 0.643979 H\n0.700108 0.794350 0.643979 H\n0.183810 0.275701 0.689720 H\n0.316190 0.775701 0.689720 H\n0.890111 0.417145 0.731647 H\n0.609889 0.917145 0.731647 H\n0.109889 0.417145 0.768353 H\n0.390111 0.917145 0.768353 H\n0.816190 0.275701 0.810280 H\n0.683810 0.775701 0.810280 H\n0.200108 0.294350 0.856021 H\n0.299892 0.794350 0.856021 H\n0.732547 0.055392 0.919468 H\n0.767453 0.555392 0.919468 H\n0.908598 0.060779 0.933954 H\n0.591402 0.560779 0.933954 H\n0.678654 0.409381 0.972758 H\n0.821346 0.909381 0.972758 H\n0.158844 0.055646 0.248521 S\n0.341156 0.555646 0.248521 S\n0.841156 0.055646 0.251479 S\n0.658844 0.555646 0.251479 S\n0.341156 0.444354 0.748521 S\n0.158844 0.944354 0.748521 S\n0.658844 0.444354 0.751479 S\n0.841156 0.944354 0.751479 S\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Be",
"Br",
"C",
"H",
"S"
],
"chemical_system": "Be-Br-C-H-S",
"density": 1.789085025036015,
"density_atomic": 0.07719741399198872,
"volume": 1088.1193508466129,
"volume_molar": 7.800961779140629,
"formula_full": "Be4 H48 C16 S8 Br8",
"formula_reduced": "BeH12C4(SBr)2",
"formula_anonymous": "AB2C2D4E12",
"formation_energy": -0.3742454820984996,
"spacegroup": 60
},
{
"id": "oqmd-33131",
"created_at": "2022-09-04T15:52:20.859345Z",
"updated_at": "2022-09-04T15:52:20.859382Z",
"structure_string": "H36 C4 S4 O28 F12\n1.0\n7.281138 0.000000 0.000000\n0.000000 7.991062 0.000000\n-0.538112 0.000000 11.751227\nC F H O S\n4 12 36 28 4\ndirect\n0.681840 0.026388 0.136645 C\n0.318150 0.973536 0.363349 C\n0.681850 0.473536 0.636651 C\n0.318160 0.526388 0.863355 C\n0.789193 0.122114 0.072951 F\n0.535584 0.117656 0.165864 F\n0.778958 0.977716 0.231126 F\n0.221020 0.022167 0.268866 F\n0.464406 0.882259 0.334139 F\n0.210815 0.877799 0.427052 F\n0.789185 0.377799 0.572948 F\n0.535594 0.382259 0.665861 F\n0.778980 0.522167 0.731134 F\n0.221042 0.477716 0.768874 F\n0.464416 0.617656 0.834136 F\n0.210807 0.622114 0.927049 F\n0.888804 0.572382 0.018609 H\n0.731990 0.441170 0.030563 H\n0.099762 0.819447 0.085438 H\n0.963031 0.366080 0.123146 H\n0.255570 0.709339 0.143014 H\n0.391334 0.446028 0.161826 H\n0.155566 0.369923 0.205882 H\n0.609670 0.615525 0.212334 H\n0.040067 0.708686 0.236819 H\n0.959938 0.291369 0.263165 H\n0.390344 0.384531 0.287666 H\n0.844441 0.630113 0.294111 H\n0.608673 0.554042 0.338175 H\n0.744431 0.290735 0.356984 H\n0.036971 0.633972 0.376850 H\n0.900229 0.180601 0.414563 H\n0.268019 0.558883 0.469439 H\n0.111202 0.427660 0.481388 H\n0.888798 0.927660 0.518612 H\n0.731981 0.058883 0.530561 H\n0.099771 0.680601 0.585437 H\n0.963029 0.133972 0.623150 H\n0.255569 0.790735 0.643016 H\n0.391327 0.054042 0.661825 H\n0.155559 0.130113 0.705889 H\n0.609656 0.884531 0.712334 H\n0.040062 0.791369 0.736835 H\n0.959933 0.208686 0.763181 H\n0.390330 0.115525 0.787666 H\n0.844434 0.869923 0.794118 H\n0.608666 0.946028 0.838174 H\n0.744430 0.209339 0.856986 H\n0.036969 0.866080 0.876854 H\n0.900238 0.319447 0.914562 H\n0.268010 0.941170 0.969437 H\n0.111196 0.072382 0.981391 H\n0.776889 0.772964 0.016971 O\n0.866678 0.451059 0.021563 O\n0.506169 0.419771 0.042365 O\n0.497159 0.745365 0.126600 O\n0.121254 0.718976 0.134693 O\n0.034026 0.302871 0.186946 O\n0.321115 0.456967 0.231963 O\n0.678872 0.543055 0.268034 O\n0.965978 0.697155 0.313039 O\n0.878741 0.281053 0.365291 O\n0.502825 0.254573 0.373384 O\n0.493853 0.580161 0.457649 O\n0.133332 0.548977 0.478435 O\n0.223094 0.226990 0.483020 O\n0.776906 0.726990 0.516980 O\n0.866668 0.048977 0.521565 O\n0.506147 0.080161 0.542351 O\n0.497175 0.754573 0.626616 O\n0.121259 0.781053 0.634709 O\n0.034022 0.197155 0.686961 O\n0.321128 0.043055 0.731966 O\n0.678885 0.956967 0.768037 O\n0.965974 0.802871 0.813054 O\n0.878746 0.218976 0.865307 O\n0.502841 0.245365 0.873400 O\n0.493831 0.919771 0.957635 O\n0.133322 0.951059 0.978437 O\n0.223111 0.272964 0.983029 O\n0.606387 0.845193 0.050873 S\n0.393595 0.154749 0.449110 S\n0.606405 0.654749 0.550890 S\n0.393613 0.345193 0.949127 S\n",
"nsites": 84,
"nelements": 5,
"elements": [
"C",
"F",
"H",
"O",
"S"
],
"chemical_system": "C-F-H-O-S",
"density": 2.1579694866864574,
"density_atomic": 0.1228548505115339,
"volume": 683.7336877644394,
"volume_molar": 4.901833940561123,
"formula_full": "H36 C4 S4 O28 F12",
"formula_reduced": "H9CSO7F3",
"formula_anonymous": "ABC3D7E9",
"formation_energy": -1.342339067486454,
"spacegroup": 14
},
{
"id": "oqmd-1101051",
"created_at": "2022-09-04T15:34:04.343731Z",
"updated_at": "2022-09-04T15:34:04.343757Z",
"structure_string": "Ce12 Si12 H12 O48\n1.0\n0.000064 13.192790 0.000000\n0.000000 0.000000 16.077788\n4.439430 0.000021 0.000000\nCe H O Si\n12 12 48 12\ndirect\n0.903361 0.250000 0.154072 Ce\n0.404459 0.589446 0.184536 Ce\n0.404459 0.910554 0.184536 Ce\n0.904457 0.589447 0.315464 Ce\n0.904457 0.910552 0.315464 Ce\n0.403369 0.250000 0.345928 Ce\n0.596631 0.750000 0.654071 Ce\n0.095543 0.089447 0.684535 Ce\n0.095543 0.410553 0.684535 Ce\n0.595541 0.089446 0.815463 Ce\n0.595541 0.410555 0.815463 Ce\n0.096639 0.750000 0.845927 Ce\n0.778495 0.750000 0.163875 H\n0.272960 0.084504 0.215760 H\n0.272960 0.415496 0.215760 H\n0.772962 0.084506 0.284224 H\n0.772962 0.415494 0.284224 H\n0.278496 0.750000 0.336125 H\n0.721505 0.250000 0.663877 H\n0.227038 0.584506 0.715776 H\n0.227038 0.915494 0.715776 H\n0.727040 0.584504 0.784239 H\n0.727040 0.915496 0.784239 H\n0.221504 0.250000 0.836124 H\n0.737745 0.556670 0.006276 O\n0.737745 0.943330 0.006276 O\n0.794711 0.122103 0.030578 O\n0.794711 0.377897 0.030578 O\n0.246124 0.250000 0.063020 O\n0.351566 0.750000 0.108624 O\n0.572319 0.662100 0.128504 O\n0.572319 0.837900 0.128504 O\n0.070845 0.167070 0.160691 O\n0.070845 0.332930 0.160691 O\n0.068330 0.506392 0.229923 O\n0.068330 0.993609 0.229923 O\n0.568357 0.506415 0.270074 O\n0.568357 0.993585 0.270074 O\n0.570838 0.167070 0.339310 O\n0.570838 0.332930 0.339310 O\n0.072309 0.662100 0.371506 O\n0.072309 0.837900 0.371506 O\n0.851561 0.750000 0.391353 O\n0.746121 0.250000 0.436971 O\n0.294696 0.122111 0.469369 O\n0.294696 0.377889 0.469369 O\n0.237741 0.556664 0.493706 O\n0.237741 0.943336 0.493706 O\n0.762259 0.056664 0.506293 O\n0.762259 0.443336 0.506293 O\n0.705305 0.622110 0.530630 O\n0.705305 0.877889 0.530630 O\n0.253879 0.750000 0.563030 O\n0.148438 0.250000 0.608648 O\n0.927691 0.162100 0.628495 O\n0.927691 0.337900 0.628495 O\n0.429162 0.667070 0.660689 O\n0.429162 0.832930 0.660689 O\n0.431643 0.006415 0.729928 O\n0.431643 0.493585 0.729928 O\n0.931670 0.006391 0.770077 O\n0.931670 0.493608 0.770077 O\n0.929155 0.667071 0.839308 O\n0.929155 0.832930 0.839308 O\n0.427681 0.162100 0.871495 O\n0.427681 0.337900 0.871495 O\n0.648434 0.250000 0.891375 O\n0.753876 0.750000 0.936979 O\n0.205289 0.622103 0.969423 O\n0.205289 0.877897 0.969423 O\n0.262255 0.056670 0.993723 O\n0.262255 0.443330 0.993723 O\n0.645628 0.585123 0.237510 Si\n0.645628 0.914877 0.237510 Si\n0.136929 0.250000 0.245171 Si\n0.636943 0.250000 0.254805 Si\n0.145668 0.585155 0.262442 Si\n0.145668 0.914845 0.262442 Si\n0.854332 0.085155 0.737560 Si\n0.854332 0.414844 0.737560 Si\n0.363057 0.750000 0.745194 Si\n0.863071 0.750000 0.754828 Si\n0.354372 0.085123 0.762489 Si\n0.354372 0.414877 0.762489 Si\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ce",
"H",
"O",
"Si"
],
"chemical_system": "Ce-H-O-Si",
"density": 4.934939586230898,
"density_atomic": 0.08920498535744971,
"volume": 941.6514072997936,
"volume_molar": 6.750901573346963,
"formula_full": "Ce12 Si12 H12 O48",
"formula_reduced": "CeSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.87194511748084,
"spacegroup": 62
},
{
"id": "oqmd-676430",
"created_at": "2022-09-04T15:32:00.185540Z",
"updated_at": "2022-09-04T15:32:00.185567Z",
"structure_string": "Sr12 Bi24 Se48\n1.0\n26.183494 -0.000000 0.000000\n-13.091747 22.675571 0.000000\n0.000000 0.000000 4.239804\nBi Se Sr\n24 48 12\ndirect\n0.729491 0.061022 0.250000 Bi\n0.018612 0.175723 0.250000 Bi\n0.331531 0.270509 0.250000 Bi\n0.411833 0.459977 0.250000 Bi\n0.145265 0.495068 0.250000 Bi\n0.048144 0.588167 0.250000 Bi\n0.504932 0.650197 0.250000 Bi\n0.938978 0.668469 0.250000 Bi\n0.824277 0.842889 0.250000 Bi\n0.349803 0.854735 0.250000 Bi\n0.540023 0.951856 0.250000 Bi\n0.157111 0.981388 0.250000 Bi\n0.842889 0.018612 0.749999 Bi\n0.459976 0.048144 0.749999 Bi\n0.650196 0.145265 0.749999 Bi\n0.175723 0.157111 0.749999 Bi\n0.061022 0.331531 0.749999 Bi\n0.495068 0.349804 0.749999 Bi\n0.951856 0.411833 0.749999 Bi\n0.854735 0.504931 0.749999 Bi\n0.588167 0.540023 0.749999 Bi\n0.668469 0.729491 0.749999 Bi\n0.981388 0.824277 0.749999 Bi\n0.270508 0.938977 0.749999 Bi\n0.925402 0.055588 0.250000 Se\n0.130186 0.074597 0.250000 Se\n0.548950 0.086436 0.250000 Se\n0.733472 0.182777 0.250000 Se\n0.220078 0.258442 0.250000 Se\n0.449305 0.266528 0.250000 Se\n0.119433 0.304685 0.250000 Se\n0.002661 0.369791 0.250000 Se\n0.537486 0.451050 0.250000 Se\n0.305277 0.457923 0.250000 Se\n0.913564 0.462514 0.250000 Se\n0.817223 0.550695 0.250000 Se\n0.250869 0.596139 0.250000 Se\n0.630209 0.632870 0.250000 Se\n0.403861 0.654730 0.250000 Se\n0.152646 0.694723 0.250000 Se\n0.345270 0.749131 0.250000 Se\n0.038363 0.779921 0.250000 Se\n0.695315 0.814748 0.250000 Se\n0.542077 0.847354 0.250000 Se\n0.944412 0.869814 0.250000 Se\n0.185252 0.880567 0.250000 Se\n0.741558 0.961637 0.250000 Se\n0.367130 0.997338 0.250000 Se\n0.632870 0.002661 0.749999 Se\n0.258441 0.038363 0.749999 Se\n0.814748 0.119432 0.749999 Se\n0.055588 0.130186 0.749999 Se\n0.457923 0.152646 0.749999 Se\n0.304685 0.185252 0.749999 Se\n0.961637 0.220079 0.749999 Se\n0.654730 0.250869 0.749999 Se\n0.847354 0.305277 0.749999 Se\n0.596139 0.345270 0.749999 Se\n0.369791 0.367130 0.749999 Se\n0.749131 0.403861 0.749999 Se\n0.182777 0.449306 0.749999 Se\n0.086436 0.537485 0.749999 Se\n0.694723 0.542077 0.749999 Se\n0.462515 0.548950 0.749999 Se\n0.997339 0.630209 0.749999 Se\n0.880568 0.695316 0.749999 Se\n0.550694 0.733472 0.749999 Se\n0.779921 0.741558 0.749999 Se\n0.266529 0.817223 0.749999 Se\n0.451049 0.913564 0.749999 Se\n0.869814 0.925402 0.749999 Se\n0.074598 0.944411 0.749999 Se\n0.356622 0.119325 0.250000 Sr\n0.556714 0.235764 0.250000 Sr\n0.880675 0.237297 0.250000 Sr\n0.764236 0.320949 0.250000 Sr\n0.679051 0.443286 0.250000 Sr\n0.762703 0.643378 0.250000 Sr\n0.237297 0.356622 0.749999 Sr\n0.320949 0.556714 0.749999 Sr\n0.235765 0.679051 0.749999 Sr\n0.119325 0.762703 0.749999 Sr\n0.443286 0.764236 0.749999 Sr\n0.643378 0.880675 0.749999 Sr\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Bi",
"Se",
"Sr"
],
"chemical_system": "Bi-Se-Sr",
"density": 6.502261442219463,
"density_atomic": 0.03336934440158899,
"volume": 2517.280501201578,
"volume_molar": 18.046925607903873,
"formula_full": "Sr12 Bi24 Se48",
"formula_reduced": "Sr(BiSe2)2",
"formula_anonymous": "AB2C4",
"formation_energy": -0.859230384047619,
"spacegroup": 176
},
{
"id": "oqmd-687421",
"created_at": "2022-09-04T15:52:21.180735Z",
"updated_at": "2022-09-04T15:52:21.180762Z",
"structure_string": "Mg20 Ta4 B12 O48\n1.0\n9.335158 0.000000 0.000000\n0.000000 9.338512 0.000000\n0.000000 0.000000 9.295292\nB Mg O Ta\n12 20 48 4\ndirect\n0.327722 0.588869 0.125605 B\n0.327722 0.911131 0.125605 B\n0.320827 0.250000 0.127870 B\n0.820827 0.250000 0.372130 B\n0.827722 0.588869 0.374395 B\n0.827722 0.911131 0.374395 B\n0.172278 0.088869 0.625605 B\n0.172278 0.411131 0.625605 B\n0.179173 0.750000 0.627870 B\n0.679173 0.750000 0.872130 B\n0.672278 0.088869 0.874395 B\n0.672278 0.411131 0.874395 B\n0.876308 0.584916 0.072800 Mg\n0.876308 0.915084 0.072800 Mg\n0.598753 0.075409 0.179888 Mg\n0.598753 0.424591 0.179888 Mg\n0.602806 0.750000 0.192363 Mg\n0.102806 0.750000 0.307637 Mg\n0.098753 0.075409 0.320112 Mg\n0.098753 0.424591 0.320112 Mg\n0.376308 0.584916 0.427200 Mg\n0.376308 0.915084 0.427200 Mg\n0.623692 0.084916 0.572800 Mg\n0.623692 0.415084 0.572800 Mg\n0.901247 0.575409 0.679888 Mg\n0.901247 0.924591 0.679888 Mg\n0.897194 0.250000 0.692363 Mg\n0.397194 0.250000 0.807637 Mg\n0.401247 0.575409 0.820112 Mg\n0.401247 0.924591 0.820112 Mg\n0.123692 0.084916 0.927200 Mg\n0.123692 0.415084 0.927200 Mg\n0.736337 0.750000 0.005817 O\n0.742674 0.093315 0.008805 O\n0.742674 0.406685 0.008805 O\n0.021078 0.750000 0.104740 O\n0.011357 0.081962 0.119719 O\n0.011357 0.418038 0.119719 O\n0.472950 0.588905 0.127378 O\n0.472950 0.911095 0.127378 O\n0.463743 0.250000 0.160952 O\n0.736301 0.250000 0.246055 O\n0.748286 0.582879 0.248992 O\n0.748286 0.917121 0.248992 O\n0.248286 0.582879 0.251008 O\n0.248286 0.917121 0.251008 O\n0.236301 0.250000 0.253945 O\n0.963743 0.250000 0.339048 O\n0.972950 0.588905 0.372622 O\n0.972950 0.911095 0.372622 O\n0.511357 0.081962 0.380281 O\n0.511357 0.418038 0.380281 O\n0.521078 0.750000 0.395260 O\n0.242674 0.093315 0.491195 O\n0.242674 0.406685 0.491195 O\n0.236337 0.750000 0.494183 O\n0.763663 0.250000 0.505817 O\n0.757326 0.593315 0.508805 O\n0.757326 0.906685 0.508805 O\n0.478922 0.250000 0.604740 O\n0.488643 0.581962 0.619719 O\n0.488643 0.918038 0.619719 O\n0.027050 0.088905 0.627378 O\n0.027050 0.411095 0.627378 O\n0.036257 0.750000 0.660952 O\n0.763699 0.750000 0.746055 O\n0.751714 0.082879 0.748992 O\n0.751714 0.417121 0.748992 O\n0.251714 0.082879 0.751008 O\n0.251714 0.417121 0.751008 O\n0.263699 0.750000 0.753945 O\n0.536257 0.750000 0.839048 O\n0.527050 0.088905 0.872622 O\n0.527050 0.411095 0.872622 O\n0.988643 0.581962 0.880281 O\n0.988643 0.918038 0.880281 O\n0.978922 0.250000 0.895260 O\n0.257326 0.593315 0.991195 O\n0.257326 0.906685 0.991195 O\n0.263663 0.250000 0.994183 O\n0.900289 0.250000 0.088520 Ta\n0.400289 0.250000 0.411480 Ta\n0.599711 0.750000 0.588520 Ta\n0.099711 0.750000 0.911480 Ta\n",
"nsites": 84,
"nelements": 4,
"elements": [
"B",
"Mg",
"O",
"Ta"
],
"chemical_system": "B-Mg-O-Ta",
"density": 4.318906559920366,
"density_atomic": 0.10366135821111488,
"volume": 810.3308836541297,
"volume_molar": 5.809436480405181,
"formula_full": "Mg20 Ta4 B12 O48",
"formula_reduced": "Mg5Ta(BO4)3",
"formula_anonymous": "AB3C5D12",
"formation_energy": -2.9619280536370667,
"spacegroup": 62
},
{
"id": "oqmd-676731",
"created_at": "2022-09-04T15:52:20.015022Z",
"updated_at": "2022-09-04T15:52:20.015049Z",
"structure_string": "Na12 Mg12 P12 O48\n1.0\n6.748543 0.000000 0.000000\n0.000000 8.764035 0.000000\n0.000000 0.000000 15.150897\nMg Na O P\n12 12 48 12\ndirect\n0.203327 0.238823 0.009458 Mg\n0.210537 0.730689 0.154603 Mg\n0.727309 0.752483 0.170586 Mg\n0.272691 0.252483 0.329414 Mg\n0.789463 0.230689 0.345397 Mg\n0.796673 0.738823 0.490542 Mg\n0.296673 0.761177 0.509458 Mg\n0.289463 0.269311 0.654603 Mg\n0.772691 0.247517 0.670586 Mg\n0.227309 0.747517 0.829414 Mg\n0.710537 0.769311 0.845397 Mg\n0.703327 0.261177 0.990542 Mg\n0.969817 0.899198 0.009837 Na\n0.954402 0.390847 0.159011 Na\n0.516402 0.102926 0.176453 Na\n0.483598 0.602926 0.323547 Na\n0.045598 0.890847 0.340989 Na\n0.030183 0.399198 0.490163 Na\n0.530183 0.100802 0.509837 Na\n0.545598 0.609153 0.659011 Na\n0.983598 0.897074 0.676453 Na\n0.016402 0.397074 0.823547 Na\n0.454402 0.109153 0.840989 Na\n0.469817 0.600802 0.990163 Na\n0.462304 0.108379 0.016330 O\n0.288074 0.864880 0.057919 O\n0.658689 0.880497 0.064073 O\n0.978508 0.629922 0.084159 O\n0.003955 0.127312 0.085524 O\n0.277328 0.384005 0.102720 O\n0.647748 0.363340 0.103546 O\n0.480037 0.608124 0.148254 O\n0.983453 0.888571 0.183354 O\n0.827084 0.137315 0.229864 O\n0.196485 0.107652 0.231401 O\n0.465723 0.369871 0.248371 O\n0.534277 0.869871 0.251629 O\n0.803515 0.607652 0.268599 O\n0.172916 0.637315 0.270136 O\n0.016547 0.388571 0.316646 O\n0.519963 0.108124 0.351746 O\n0.352252 0.863340 0.396454 O\n0.722672 0.884005 0.397280 O\n0.996045 0.627312 0.414476 O\n0.021492 0.129922 0.415841 O\n0.341311 0.380497 0.435927 O\n0.711926 0.364880 0.442081 O\n0.537696 0.608379 0.483670 O\n0.037696 0.891621 0.516330 O\n0.211926 0.135120 0.557919 O\n0.841311 0.119503 0.564073 O\n0.521492 0.370078 0.584159 O\n0.496045 0.872688 0.585524 O\n0.222672 0.615995 0.602720 O\n0.852252 0.636660 0.603546 O\n0.019963 0.391876 0.648254 O\n0.516547 0.111429 0.683354 O\n0.672916 0.862685 0.729864 O\n0.303515 0.892348 0.731401 O\n0.034277 0.630129 0.748371 O\n0.965723 0.130129 0.751629 O\n0.696485 0.392348 0.768599 O\n0.327084 0.362685 0.770136 O\n0.483453 0.611429 0.816646 O\n0.980037 0.891876 0.851746 O\n0.147748 0.136660 0.896454 O\n0.777328 0.115995 0.897280 O\n0.503955 0.372688 0.914476 O\n0.478508 0.870078 0.915841 O\n0.158689 0.619503 0.935927 O\n0.788074 0.635120 0.942081 O\n0.962304 0.391621 0.983670 O\n0.472939 0.929824 0.012973 P\n0.467045 0.428948 0.152466 P\n0.005222 0.066554 0.181719 P\n0.994778 0.566554 0.318281 P\n0.532955 0.928948 0.347534 P\n0.527061 0.429824 0.487027 P\n0.027061 0.070176 0.512973 P\n0.032955 0.571052 0.652466 P\n0.494778 0.933446 0.681719 P\n0.505222 0.433446 0.818281 P\n0.967045 0.071052 0.847534 P\n0.972939 0.570176 0.987027 P\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Mg",
"Na",
"O",
"P"
],
"chemical_system": "Mg-Na-O-P",
"density": 3.1635841915034217,
"density_atomic": 0.09374040328335374,
"volume": 896.0917284096704,
"volume_molar": 6.424274431374673,
"formula_full": "Na12 Mg12 P12 O48",
"formula_reduced": "NaMgPO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.773716997141896,
"spacegroup": 19
},
{
"id": "oqmd-677624",
"created_at": "2022-09-04T15:52:20.589307Z",
"updated_at": "2022-09-04T15:52:20.589333Z",
"structure_string": "P8 H40 N8 O28\n1.0\n7.536612 0.000000 0.000000\n0.000000 11.404072 0.000000\n-2.650218 0.000000 8.113746\nH N O P\n40 8 28 8\ndirect\n0.915870 0.240941 0.016001 H\n0.367605 0.199609 0.030607 H\n0.504128 0.320164 0.042362 H\n0.450829 0.802862 0.045693 H\n0.826482 0.041053 0.088505 H\n0.634397 0.716238 0.143540 H\n0.112988 0.199751 0.147847 H\n0.780578 0.387594 0.159967 H\n0.180453 0.713985 0.214701 H\n0.972884 0.882137 0.218989 H\n0.027116 0.382137 0.281011 H\n0.819547 0.213985 0.285299 H\n0.219422 0.887594 0.340033 H\n0.887012 0.699751 0.352153 H\n0.365603 0.216238 0.356460 H\n0.173518 0.541053 0.411495 H\n0.549171 0.302862 0.454307 H\n0.495872 0.820164 0.457638 H\n0.632395 0.699609 0.469393 H\n0.084130 0.740941 0.483999 H\n0.915870 0.259059 0.516001 H\n0.367605 0.300391 0.530607 H\n0.504128 0.179836 0.542362 H\n0.450829 0.697138 0.545693 H\n0.826482 0.458947 0.588505 H\n0.634397 0.783762 0.643540 H\n0.112988 0.300249 0.647847 H\n0.780578 0.112406 0.659967 H\n0.180453 0.786015 0.714701 H\n0.972884 0.617863 0.718989 H\n0.027116 0.117863 0.781011 H\n0.819547 0.286015 0.785299 H\n0.219422 0.612406 0.840033 H\n0.887012 0.800249 0.852153 H\n0.365603 0.283762 0.856460 H\n0.173518 0.958947 0.911495 H\n0.549171 0.197138 0.954307 H\n0.495872 0.679836 0.957638 H\n0.632395 0.800391 0.969393 H\n0.084130 0.759059 0.983999 H\n0.557803 0.750709 0.030437 N\n0.031617 0.272852 0.104458 N\n0.968383 0.772852 0.395542 N\n0.442197 0.250709 0.469563 N\n0.557803 0.749291 0.530437 N\n0.031617 0.227148 0.604458 N\n0.968383 0.727148 0.895542 N\n0.442197 0.249291 0.969563 N\n0.270914 0.904368 0.062776 O\n0.660704 0.435558 0.131165 O\n0.320462 0.112568 0.181638 O\n0.281773 0.661282 0.201650 O\n0.898414 0.005145 0.205941 O\n0.957739 0.305509 0.236951 O\n0.587669 0.961306 0.239080 O\n0.412331 0.461306 0.260920 O\n0.042261 0.805509 0.263049 O\n0.101586 0.505145 0.294059 O\n0.718227 0.161282 0.298350 O\n0.679538 0.612568 0.318362 O\n0.339296 0.935558 0.368835 O\n0.729086 0.404368 0.437224 O\n0.270914 0.595632 0.562776 O\n0.660704 0.064442 0.631165 O\n0.320462 0.387432 0.681638 O\n0.281773 0.838718 0.701650 O\n0.898414 0.494855 0.705941 O\n0.957739 0.194491 0.736951 O\n0.587669 0.538694 0.739080 O\n0.412331 0.038694 0.760920 O\n0.042261 0.694491 0.763049 O\n0.101586 0.994855 0.794059 O\n0.718227 0.338718 0.798350 O\n0.679538 0.887432 0.818362 O\n0.339296 0.564442 0.868835 O\n0.729086 0.095632 0.937224 O\n0.206922 0.527066 0.155807 P\n0.371712 0.985048 0.204991 P\n0.628288 0.485048 0.295009 P\n0.793078 0.027066 0.344193 P\n0.206922 0.972934 0.655807 P\n0.371712 0.514952 0.704991 P\n0.628288 0.014952 0.795009 P\n0.793078 0.472934 0.844193 P\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
"N",
"O",
"P"
],
"chemical_system": "H-N-O-P",
"density": 2.0195817124435744,
"density_atomic": 0.12045415073238229,
"volume": 697.3607757745608,
"volume_molar": 4.999529466925242,
"formula_full": "P8 H40 N8 O28",
"formula_reduced": "P2H10N2O7",
"formula_anonymous": "A2B2C7D10",
"formation_energy": -1.167145870314282,
"spacegroup": 14
}
]
}