HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=54",
"results": [
{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
"structure_string": "Na24 Co24 P24 O96\n1.0\n5.131649 -8.888277 0.000000\n5.131649 8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 0.312868 0.514493 P\n0.216657 0.348537 0.173122 P\n0.687132 0.359931 0.181160 P\n0.651463 0.868120 0.839788 P\n0.640069 0.327201 0.847826 P\n0.131880 0.783343 0.506455 P\n0.327201 0.687132 0.014493 P\n0.788410 0.118301 0.644015 P\n0.852713 0.689394 0.979429 P\n0.329892 0.211590 0.977349 P\n0.670108 0.788410 0.477349 P\n0.312868 0.640069 0.681160 P\n0.118301 0.329892 0.810682 P\n0.216280 0.720440 0.981964 O\n0.677665 0.990270 0.883538 O\n0.138908 0.971784 0.843909 O\n0.990270 0.312605 0.050204 O\n0.733053 0.673192 0.302832 O\n0.316146 0.270432 0.919486 O\n0.483353 0.833453 0.013053 O\n0.239031 0.917993 0.755775 O\n0.331196 0.550441 0.988417 O\n0.729568 0.045714 0.586153 O\n0.550441 0.219245 0.155084 O\n0.057912 0.206431 0.168301 O\n0.710687 0.704146 0.969314 O\n0.194589 0.188170 0.013379 O\n0.279560 0.495840 0.648630 O\n0.783720 0.279560 0.481964 O\n0.915719 0.299522 0.949430 O\n0.635172 0.371085 0.240858 O\n0.716764 0.204099 0.025204 O\n0.321039 0.239031 0.589108 O\n0.993458 0.289313 0.302647 O\n0.371085 0.735913 0.407525 O\n0.851481 0.057912 0.001634 O\n0.084281 0.700478 0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 O\n0.219245 0.668804 0.321751 O\n0.683854 0.729568 0.419486 O\n0.188170 0.993581 0.180046 O\n0.940140 0.266947 0.636166 O\n0.673192 0.940140 0.469499 O\n0.283236 0.795901 0.525204 O\n0.453877 0.267867 0.680656 O\n0.206431 0.148519 0.334967 O\n0.861092 0.028216 0.343909 O\n0.687395 0.677665 0.716871 O\n0.971784 0.832876 0.010576 O\n0.993581 0.805411 0.346713 O\n0.449559 0.780755 0.655084 O\n0.942088 0.793569 0.668301 O\n0.006542 0.710687 0.802647 O\n0.780755 0.331196 0.821751 O\n0.383802 0.084281 0.282764 O\n0.204099 0.487334 0.191871 O\n0.289313 0.295854 0.469314 O\n0.364828 0.628915 0.740858 O\n0.649900 0.483353 0.846387 O\n0.504160 0.783720 0.315297 O\n0.295854 0.006542 0.635980 O\n0.082007 0.321039 0.422441 O\n0.167124 0.138908 0.677242 O\n0.668804 0.449559 0.488417 O\n0.487334 0.283236 0.358537 O\n0.045714 0.316146 0.752819 O\n0.852421 0.520463 0.338398 O\n0.795901 0.512666 0.691871 O\n0.312605 0.322335 0.216871 O\n0.148519 0.942088 0.501634 O\n0.805411 0.811830 0.513379 O\n0.186011 0.453877 0.513990 O\n0.720440 0.504160 0.148630 O\n0.267867 0.813989 0.847323 O\n0.917993 0.678961 0.922441 O\n0.495840 0.216280 0.815297 O\n0.009730 0.687395 0.550204 O\n0.299522 0.383802 0.116097 O\n0.166547 0.649900 0.679720 O\n0.833453 0.350100 0.179720 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 3.2074216645051496,
"density_atomic": 0.07643479362643457,
"volume": 2197.9519016049007,
"volume_molar": 7.878795080460941,
"formula_full": "Na24 Co24 P24 O96",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1195.68886725,
"energy_per_atom": -7.1171956383928565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1090.42486725,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9984183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.170000Z",
"spacegroup": 170
},
{
"id": "mp-1197046",
"created_at": "2022-09-04T14:44:09.873519Z",
"structure_string": "Li6 Mg2 Zn10 B30 H120\n1.0\n8.061899 -13.249225 0.000000\n8.061899 13.249225 0.000000\n0.000000 0.000000 8.755708\nLi Mg Zn B H\n6 2 10 30 120\ndirect\n0.386946 0.993214 0.250000 Li\n0.006786 0.613054 0.750000 Li\n0.613054 0.006786 0.750000 Li\n0.993214 0.386946 0.250000 Li\n0.003018 0.003018 0.250000 Li\n0.996982 0.996982 0.750000 Li\n0.391324 0.391324 0.750000 Mg\n0.608676 0.608676 0.250000 Mg\n0.669062 0.336039 0.750000 Zn\n0.663961 0.330938 0.250000 Zn\n0.330938 0.663961 0.250000 Zn\n0.336039 0.669062 0.750000 Zn\n0.283465 0.283465 0.250000 Zn\n0.716535 0.716535 0.750000 Zn\n0.288988 0.997084 0.750000 Zn\n0.002916 0.711013 0.250000 Zn\n0.711013 0.002916 0.250000 Zn\n0.997084 0.288988 0.750000 Zn\n0.149122 0.149122 0.250000 B\n0.850878 0.850878 0.750000 B\n0.345212 0.345212 0.021191 B\n0.654788 0.654788 0.978809 B\n0.345212 0.345212 0.478809 B\n0.654788 0.654788 0.521191 B\n0.645962 0.185665 0.750000 B\n0.814335 0.354038 0.250000 B\n0.354038 0.814335 0.250000 B\n0.185665 0.645962 0.750000 B\n0.805911 0.471482 0.750000 B\n0.528519 0.194089 0.250000 B\n0.194089 0.528518 0.250000 B\n0.471482 0.805911 0.750000 B\n0.530262 0.357169 0.750000 B\n0.642831 0.469738 0.250000 B\n0.469738 0.642831 0.250000 B\n0.357169 0.530262 0.750000 B\n0.145597 0.997075 0.750000 B\n0.002925 0.854403 0.250000 B\n0.854403 0.002925 0.250000 B\n0.997075 0.145597 0.750000 B\n0.347679 0.000574 0.980102 B\n0.999426 0.652321 0.019898 B\n0.347679 0.000574 0.519898 B\n0.999426 0.652321 0.480102 B\n0.652321 0.999426 0.019898 B\n0.000574 0.347679 0.980102 B\n0.652321 0.999426 0.480102 B\n0.000574 0.347679 0.519898 B\n0.110750 0.110750 0.368945 H\n0.889250 0.889250 0.631055 H\n0.110750 0.110750 0.131055 H\n0.889250 0.889250 0.868945 H\n0.150066 0.230596 0.250000 H\n0.769404 0.849934 0.750000 H\n0.849934 0.769404 0.750000 H\n0.230596 0.150066 0.250000 H\n0.296376 0.296376 0.913583 H\n0.703624 0.703624 0.086417 H\n0.296376 0.296376 0.586417 H\n0.703624 0.703624 0.413583 H\n0.418970 0.418970 0.989507 H\n0.581030 0.581030 0.010493 H\n0.418970 0.418970 0.510493 H\n0.581030 0.581030 0.489507 H\n0.373640 0.293677 0.092090 H\n0.706323 0.626360 0.907910 H\n0.373640 0.293677 0.407910 H\n0.706323 0.626360 0.592090 H\n0.626360 0.706323 0.907910 H\n0.293677 0.373640 0.092090 H\n0.626360 0.706323 0.592090 H\n0.293677 0.373640 0.407910 H\n0.446676 0.291422 0.750000 H\n0.708578 0.553324 0.250000 H\n0.553324 0.708578 0.250000 H\n0.291422 0.446676 0.750000 H\n0.812494 0.552327 0.750000 H\n0.447673 0.187506 0.250000 H\n0.187506 0.447673 0.250000 H\n0.552327 0.812494 0.750000 H\n0.713695 0.166970 0.750000 H\n0.833030 0.286305 0.250000 H\n0.286305 0.833030 0.250000 H\n0.166970 0.713695 0.750000 H\n0.564594 0.118605 0.750000 H\n0.881395 0.435406 0.250000 H\n0.435406 0.881395 0.250000 H\n0.118605 0.564594 0.750000 H\n0.880253 0.463933 0.750000 H\n0.536067 0.119747 0.250000 H\n0.119747 0.536067 0.250000 H\n0.463933 0.880253 0.750000 H\n0.539487 0.440360 0.750000 H\n0.559640 0.460513 0.250000 H\n0.460513 0.559640 0.250000 H\n0.440360 0.539487 0.750000 H\n0.566982 0.348097 0.630105 H\n0.651903 0.433018 0.369895 H\n0.566982 0.348097 0.869895 H\n0.651903 0.433018 0.130105 H\n0.433018 0.651903 0.369895 H\n0.348097 0.566982 0.630105 H\n0.433018 0.651903 0.130105 H\n0.348097 0.566982 0.869895 H\n0.761337 0.431395 0.870922 H\n0.568605 0.238663 0.129078 H\n0.761337 0.431395 0.629078 H\n0.568605 0.238663 0.370922 H\n0.238663 0.568605 0.129078 H\n0.431395 0.761337 0.870922 H\n0.238663 0.568605 0.370922 H\n0.431395 0.761337 0.629078 H\n0.653590 0.232427 0.628881 H\n0.767573 0.346410 0.371119 H\n0.653590 0.232427 0.871119 H\n0.767573 0.346410 0.128881 H\n0.346410 0.767573 0.371119 H\n0.232427 0.653590 0.628881 H\n0.346410 0.767573 0.128881 H\n0.232427 0.653590 0.871119 H\n0.104480 0.996472 0.631451 H\n0.003528 0.895520 0.368549 H\n0.104480 0.996472 0.868549 H\n0.003528 0.895520 0.131451 H\n0.895520 0.003528 0.368549 H\n0.996472 0.104480 0.631451 H\n0.895520 0.003528 0.131451 H\n0.996472 0.104480 0.868549 H\n0.153845 0.920804 0.750000 H\n0.079196 0.846155 0.250000 H\n0.846155 0.079196 0.250000 H\n0.920804 0.153845 0.750000 H\n0.223114 0.074165 0.750000 H\n0.925835 0.776886 0.250000 H\n0.776886 0.925835 0.250000 H\n0.074165 0.223114 0.750000 H\n0.295241 0.001426 0.082515 H\n0.998574 0.704759 0.917485 H\n0.295241 0.001426 0.417485 H\n0.998574 0.704759 0.582515 H\n0.704759 0.998574 0.917485 H\n0.001426 0.295241 0.082515 H\n0.704759 0.998574 0.582515 H\n0.001426 0.295241 0.417485 H\n0.423196 0.000479 0.016066 H\n0.999521 0.576804 0.983934 H\n0.423196 0.000479 0.483934 H\n0.999521 0.576804 0.516066 H\n0.576804 0.999521 0.983934 H\n0.000479 0.423196 0.016066 H\n0.576804 0.999521 0.516066 H\n0.000479 0.423196 0.483934 H\n0.372858 0.076511 0.903504 H\n0.923489 0.627142 0.096496 H\n0.372858 0.076511 0.596496 H\n0.923489 0.627142 0.403504 H\n0.627142 0.923489 0.096496 H\n0.076511 0.372858 0.903504 H\n0.627142 0.923489 0.403504 H\n0.076511 0.372858 0.596496 H\n0.301962 0.923188 0.593364 H\n0.076812 0.698038 0.406636 H\n0.301962 0.923188 0.906636 H\n0.076812 0.698038 0.093364 H\n0.698038 0.076812 0.406636 H\n0.923188 0.301962 0.593364 H\n0.698038 0.076812 0.093364 H\n0.923188 0.301962 0.906636 H\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Mg",
"Zn",
"B",
"H"
],
"chemical_system": "B-H-Li-Mg-Zn",
"density": 1.0561156383186732,
"density_atomic": 0.08981733981880353,
"volume": 1870.4628787595052,
"volume_molar": 6.704875441812236,
"formula_full": "Li6 Mg2 Zn10 B30 H120",
"formula_reduced": "Li3MgZn5(BH4)15",
"formula_anonymous": "AB3C5D15E60",
"energy": -678.88201168,
"energy_per_atom": -4.040964355238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.40201168,
"band_gap": 5.202999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4212042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.174000Z",
"spacegroup": 63
},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 0.839364 0.414789 B\n0.465502 0.847573 0.490374 B\n0.934857 0.321969 0.155110 B\n0.472385 0.102452 0.531725 B\n0.465809 0.085387 0.031769 B\n0.223389 0.104523 0.782150 B\n0.980358 0.116993 0.530544 B\n0.454553 0.351700 0.900523 B\n0.727857 0.606544 0.781839 B\n0.712958 0.564098 0.281932 B\n0.474577 0.328641 0.399901 B\n0.717419 0.090819 0.781414 B\n0.986398 0.355126 0.658463 B\n0.224250 0.591666 0.781997 B\n0.205493 0.064842 0.283297 B\n0.456742 0.824371 0.989809 B\n0.707903 0.072182 0.282619 B\n0.953443 0.066258 0.031662 B\n0.465878 0.580250 0.033773 B\n0.962418 0.572495 0.031660 B\n0.216774 0.574572 0.282922 B\n0.412605 0.938798 0.709669 O\n0.571483 0.627403 0.607071 O\n0.072961 0.631983 0.610127 O\n0.932896 0.925448 0.688195 O\n0.557612 0.119561 0.609023 O\n0.617936 0.915974 0.470707 O\n0.938609 0.418241 0.381481 O\n0.375071 0.771465 0.431484 O\n0.389999 0.887777 0.182154 O\n0.396331 0.399854 0.376756 O\n0.831267 0.245336 0.101229 O\n0.493547 0.251952 0.343965 O\n0.891086 0.407390 0.846360 O\n0.063293 0.915234 0.472113 O\n0.507713 0.749736 0.215864 O\n0.881298 0.332758 0.240010 O\n0.823869 0.765417 0.437703 O\n0.082694 0.429110 0.600263 O\n0.030853 0.271268 0.345116 O\n0.879134 0.892153 0.219591 O\n0.541966 0.086051 0.110171 O\n0.053680 0.790166 0.720961 O\n0.076099 0.602646 0.782055 O\n0.057682 0.119035 0.608866 O\n0.048573 0.350772 0.742133 O\n0.590669 0.428072 0.622403 O\n0.585729 0.628969 0.782488 O\n0.302180 0.557330 0.033383 O\n0.060139 0.118007 0.453321 O\n0.899196 0.841796 0.828988 O\n0.547397 0.099492 0.453994 O\n0.801411 0.558358 0.031010 O\n0.540205 0.336241 0.484613 O\n0.335742 0.289087 0.594574 O\n0.433349 0.428743 0.846015 O\n0.400292 0.853903 0.572309 O\n0.556828 0.107009 0.956645 O\n0.081821 0.388271 0.126476 O\n0.070549 0.108015 0.783177 O\n0.031417 0.063704 0.109044 O\n0.835122 0.286746 0.636759 O\n0.065589 0.088344 0.280764 O\n0.043162 0.090885 0.955786 O\n0.545065 0.903241 0.933096 O\n0.990063 0.751369 0.188932 O\n0.317771 0.243997 0.119850 O\n0.585572 0.124815 0.782744 O\n0.576264 0.384470 0.104933 O\n0.519608 0.792025 0.693787 O\n0.549398 0.586104 0.111315 O\n0.076240 0.597883 0.281834 O\n0.102216 0.902242 0.938538 O\n0.531406 0.281741 0.874261 O\n0.986151 0.260086 0.880507 O\n0.047195 0.584839 0.108880 O\n0.390622 0.341451 0.985584 O\n0.307729 0.753597 0.967924 O\n0.321241 0.590962 0.531709 O\n0.780897 0.549025 0.204628 O\n0.823420 0.113377 0.531080 O\n0.564699 0.576824 0.283605 O\n0.788152 0.076256 0.359903 O\n0.041094 0.574434 0.954185 O\n0.552268 0.599756 0.956992 O\n0.027162 0.835863 0.329381 O\n0.552298 0.072998 0.281358 O\n0.791941 0.050231 0.030752 O\n0.276285 0.053810 0.204898 O\n0.794225 0.586252 0.858272 O\n0.521397 0.816334 0.072109 O\n0.302894 0.063630 0.030683 O\n0.778009 0.061219 0.856739 O\n0.291706 0.572480 0.361383 O\n0.794814 0.571384 0.359308 O\n0.277356 0.055752 0.361057 O\n0.824160 0.590794 0.532089 O\n0.295388 0.086879 0.858049 O\n0.792055 0.086548 0.703559 O\n0.555361 0.595320 0.454523 O\n0.066034 0.616952 0.454616 O\n0.782231 0.066378 0.204870 O\n0.285359 0.554753 0.207383 O\n0.306971 0.115502 0.704795 O\n0.309773 0.086098 0.534139 O\n0.299700 0.588324 0.859577 O\n0.853724 0.757858 0.969288 O\n0.301352 0.586462 0.703927 O\n0.804285 0.600864 0.704345 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Na-O",
"density": 2.421470747535384,
"density_atomic": 0.10164822133501518,
"volume": 1652.7588755960687,
"volume_molar": 5.924492018558842,
"formula_full": "Na16 Be32 B32 O88",
"formula_reduced": "Na2Be4B4O11",
"formula_anonymous": "A2B4C4D11",
"energy": -1273.97263267,
"energy_per_atom": -7.583170432559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1213.51663267,
"band_gap": 4.983300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.615000Z",
"spacegroup": 1
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-1196424",
"created_at": "2022-09-04T14:48:10.617671Z",
"structure_string": "Cd24 P48 N96\n1.0\n-0.000000 0.000000 -7.914444\n-8.510230 -14.740151 -0.000000\n-8.510415 14.740258 -0.000000\nCd P N\n24 48 96\ndirect\n0.500000 0.000004 -0.000000 Cd\n-0.000000 0.999996 0.000000 Cd\n0.997287 0.666650 0.333319 Cd\n0.002713 0.333331 0.666681 Cd\n0.497287 0.333350 0.666681 Cd\n0.502713 0.666669 0.333319 Cd\n0.500000 0.474655 0.000000 Cd\n0.499998 0.525362 0.525356 Cd\n0.500002 0.000006 0.474644 Cd\n0.000000 0.525345 1.000000 Cd\n0.999998 0.474638 0.474644 Cd\n0.000002 0.999994 0.525356 Cd\n0.006522 0.805342 0.144954 Cd\n0.006499 0.339617 0.194660 Cd\n0.006537 0.855036 0.660366 Cd\n0.993478 0.660388 0.855046 Cd\n0.993501 0.144957 0.805340 Cd\n0.993463 0.194670 0.339634 Cd\n0.506522 0.194658 0.855046 Cd\n0.506499 0.660384 0.805340 Cd\n0.506537 0.144964 0.339634 Cd\n0.493478 0.339612 0.144954 Cd\n0.493501 0.855043 0.194660 Cd\n0.493463 0.805330 0.660366 Cd\n0.303070 0.831020 0.999233 P\n0.303052 0.168211 0.168971 P\n0.303071 0.000764 0.831785 P\n0.696930 0.831787 0.000767 P\n0.696948 0.999240 0.831029 P\n0.696929 0.168979 0.168215 P\n0.803070 0.168980 0.000767 P\n0.803052 0.831788 0.831029 P\n0.803071 0.999236 0.168215 P\n0.196930 0.168213 0.999233 P\n0.196948 0.000760 0.168971 P\n0.196929 0.831022 0.831785 P\n0.301995 0.166646 0.666282 P\n0.301977 0.499642 0.833350 P\n0.301956 0.333705 0.500351 P\n0.698005 0.500365 0.333718 P\n0.698023 0.666292 0.166650 P\n0.698044 0.833354 0.499649 P\n0.801995 0.833354 0.333718 P\n0.801976 0.500357 0.166650 P\n0.801956 0.666295 0.499649 P\n0.198005 0.499636 0.666282 P\n0.198024 0.333707 0.833350 P\n0.198044 0.166646 0.500351 P\n0.303530 0.500112 0.332969 P\n0.303596 0.832857 0.499883 P\n0.303548 0.667028 0.167137 P\n0.696470 0.167143 0.667031 P\n0.696404 0.332973 0.500117 P\n0.696452 0.499891 0.832863 P\n0.803530 0.499888 0.667031 P\n0.803596 0.167143 0.500117 P\n0.803548 0.332972 0.832863 P\n0.196470 0.832857 0.332969 P\n0.196404 0.667027 0.499883 P\n0.196452 0.500109 0.167137 P\n0.201304 0.665122 0.665200 P\n0.201349 0.000078 0.334869 P\n0.201329 0.334796 -0.000080 P\n0.798696 -0.000078 0.334800 P\n0.798651 0.665209 0.665131 P\n0.798671 0.334877 0.000080 P\n0.701305 0.334878 0.334800 P\n0.701349 0.999922 0.665131 P\n0.701328 0.665204 0.000081 P\n0.298695 0.000078 0.665200 P\n0.298651 0.334791 0.334869 P\n0.298672 0.665123 -0.000081 P\n0.500000 0.661253 0.000000 N\n0.499983 0.338740 0.338727 N\n0.500017 0.000013 0.661273 N\n0.000000 0.338747 1.000000 N\n-0.000016 0.661260 0.661273 N\n0.000016 0.999987 0.338727 N\n0.750000 0.392163 0.784326 N\n0.749912 0.392168 0.607851 N\n0.750088 0.215683 0.607851 N\n0.250000 0.607837 0.215674 N\n0.250088 0.784317 0.392149 N\n0.249912 0.607832 0.392149 N\n0.750000 0.060326 0.120652 N\n0.750014 0.060324 0.939686 N\n0.749987 0.879362 0.939685 N\n0.250000 0.939674 0.879348 N\n0.249986 0.120638 0.060314 N\n0.250013 0.939677 0.060315 N\n0.750000 0.725096 0.450193 N\n0.750016 0.725097 0.274901 N\n0.749984 0.549805 0.274901 N\n0.250000 0.274904 0.549807 N\n0.249984 0.450195 0.725099 N\n0.250016 0.274903 0.725099 N\n0.500000 0.820611 0.000000 N\n0.499990 0.179381 0.179355 N\n0.500010 0.000026 0.820645 N\n-0.000000 0.179389 1.000000 N\n0.999990 0.820619 0.820646 N\n0.000010 0.999973 0.179354 N\n0.001037 0.164513 0.493378 N\n0.001048 0.328879 0.835461 N\n0.001022 0.506547 0.671073 N\n0.998963 0.671135 0.506622 N\n0.998952 0.493418 0.164539 N\n0.998978 0.835474 0.328927 N\n0.501036 0.835487 0.506622 N\n0.501048 0.671121 0.164539 N\n0.501022 0.493453 0.328927 N\n0.498964 0.328865 0.493378 N\n0.498952 0.506582 0.835461 N\n0.498978 0.164526 0.671073 N\n0.280559 0.768632 0.728816 N\n0.280609 0.960192 0.231362 N\n0.280588 0.271174 0.039805 N\n0.719441 0.039816 0.271184 N\n0.719391 0.728830 0.768638 N\n0.719412 0.231369 0.960195 N\n0.780560 0.231368 0.271184 N\n0.780609 0.039808 0.768637 N\n0.780588 0.728826 0.960195 N\n0.219440 0.960184 0.728816 N\n0.219391 0.271170 0.231362 N\n0.219412 0.768631 0.039805 N\n0.281822 0.103802 0.398284 N\n0.281807 0.294485 0.896196 N\n0.281779 0.601708 0.705512 N\n0.718178 0.705518 0.601716 N\n0.718193 0.398290 0.103804 N\n0.718221 0.896197 0.294488 N\n0.781822 0.896198 0.601716 N\n0.781807 0.705514 0.103804 N\n0.781779 0.398292 0.294488 N\n0.218178 0.294482 0.398284 N\n0.218193 0.601710 0.896196 N\n0.218221 0.103803 0.705512 N\n0.279477 0.439166 0.064476 N\n0.279458 0.625314 0.560831 N\n0.279507 0.935516 0.374673 N\n0.720523 0.374690 0.935524 N\n0.720542 0.064484 0.439169 N\n0.720493 0.560843 0.625327 N\n0.779477 0.560834 0.935524 N\n0.779458 0.374686 0.439170 N\n0.779508 0.064484 0.625327 N\n0.220523 0.625310 0.064476 N\n0.220542 0.935516 0.560830 N\n0.220492 0.439157 0.374673 N\n0.750000 0.559496 0.118992 N\n0.750017 0.559495 0.440505 N\n0.749983 0.881010 0.440505 N\n0.250000 0.440504 0.881008 N\n0.249983 0.118990 0.559495 N\n0.250017 0.440505 0.559495 N\n0.750000 0.225962 0.451923 N\n0.749973 0.225955 0.774057 N\n0.750027 0.548102 0.774057 N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Cd",
"P",
"N"
],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
"energy_per_atom": -6.828752779702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 O\n0.701569 0.755940 0.476861 O\n0.461920 0.252736 0.625348 O\n0.671390 0.654842 0.357456 O\n0.835846 0.914227 0.135872 O\n0.691738 0.678696 0.679115 O\n0.792725 0.748497 0.915643 O\n0.843749 0.865066 0.598250 O\n0.435236 0.127074 0.917353 O\n0.484726 0.131091 0.463379 O\n0.546745 0.267429 0.072960 O\n0.592098 0.421150 0.445215 O\n0.787604 0.748549 0.023141 O\n0.639466 0.491534 0.966003 O\n0.646365 0.515274 0.130046 O\n0.691838 0.564764 0.584019 O\n0.508466 0.147931 0.299337 O\n0.578850 0.170948 0.778548 O\n0.596631 0.264404 0.180387 O\n0.790816 0.538080 0.292015 O\n0.667773 0.403369 0.847054 O\n0.720684 0.453255 0.739627 O\n0.735596 0.332227 0.513721 O\n0.921619 0.835846 0.302539 O\n0.978683 0.843749 0.764916 O\n0.945630 0.701569 0.643528 O\n0.972764 0.661972 0.416658 O\n0.732571 0.279316 0.406294 O\n0.933528 0.627382 0.972130 O\n0.829052 0.407902 0.111881 O\n0.747264 0.209184 0.958682 O\n0.852069 0.360534 0.632670 O\n0.693855 0.066472 0.638796 O\n0.689207 0.027236 0.083325 O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
"energy_per_atom": -7.768250216547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1199.08203638,
"band_gap": 3.4096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.001133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 H\n0.854467 0.438698 0.431965 H\n0.658618 0.180543 0.946500 H\n0.658613 0.319447 0.553499 H\n0.342734 0.319080 0.054451 H\n0.342732 0.180910 0.445548 H\n0.145539 0.938689 0.931966 H\n0.145530 0.561310 0.568025 H\n0.853500 0.563379 0.066554 H\n0.853477 0.936610 0.433464 H\n0.657289 0.680910 0.945548 H\n0.657267 0.819088 0.554452 H\n0.341404 0.819437 0.053499 H\n0.341392 0.680552 0.446491 H\n0.392460 0.135453 0.828268 O\n0.301561 0.397304 0.841009 O\n0.593542 0.452427 0.830835 O\n0.057084 0.477695 0.948699 O\n0.751275 0.450116 0.945333 O\n0.448505 0.483895 0.944475 O\n0.392459 0.364542 0.671721 O\n0.301550 0.102694 0.658981 O\n0.593531 0.047570 0.669161 O\n0.057072 0.022297 0.551301 O\n0.751265 0.049876 0.554663 O\n0.448496 0.016097 0.555518 O\n0.602940 0.361725 0.173101 O\n0.699501 0.104676 0.158922 O\n0.407257 0.049739 0.169776 O\n0.943019 0.021075 0.051314 O\n0.249606 0.051551 0.054950 O\n0.551903 0.017050 0.055258 O\n0.602931 0.138272 0.326895 O\n0.699494 0.395317 0.341067 O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
"energy_per_atom": -7.514643557261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-1197607",
"created_at": "2022-09-04T14:43:23.702231Z",
"structure_string": "K36 Al12 P24 O96\n1.0\n0.000000 9.959456 0.000000\n-0.000092 0.000000 13.695336\n20.206267 0.000000 -3.766343\nK Al P O\n36 12 24 96\ndirect\n0.328722 0.579230 0.287848 K\n0.828722 0.920770 0.712152 K\n0.671278 0.420770 0.712152 K\n0.171278 0.079230 0.287848 K\n0.051860 0.678579 0.420101 K\n0.551860 0.821421 0.579899 K\n0.948140 0.321421 0.579899 K\n0.448140 0.178579 0.420101 K\n0.927734 0.660346 0.233672 K\n0.427734 0.839654 0.766328 K\n0.072266 0.339654 0.766328 K\n0.572266 0.160346 0.233672 K\n0.835317 0.575489 0.551450 K\n0.335317 0.924511 0.448550 K\n0.164683 0.424511 0.448550 K\n0.664683 0.075489 0.551450 K\n0.657499 0.743509 0.370485 K\n0.157499 0.756491 0.629515 K\n0.342501 0.256491 0.629515 K\n0.842501 0.243509 0.370485 K\n0.823747 0.606721 0.054441 K\n0.323747 0.893279 0.945559 K\n0.176253 0.393279 0.945559 K\n0.676253 0.106721 0.054441 K\n0.837369 0.927424 0.212994 K\n0.337369 0.572576 0.787006 K\n0.162631 0.072576 0.787006 K\n0.662631 0.427424 0.212994 K\n0.560444 0.792989 0.058616 K\n0.060444 0.707011 0.941384 K\n0.439556 0.207011 0.941384 K\n0.939556 0.292989 0.058616 K\n0.201338 0.766730 0.116974 K\n0.701338 0.733270 0.883026 K\n0.798662 0.233270 0.883026 K\n0.298662 0.266730 0.116974 K\n0.424567 0.528417 0.089384 Al\n0.924567 0.971583 0.910616 Al\n0.575433 0.471583 0.910616 Al\n0.075433 0.028417 0.089384 Al\n0.436338 0.889160 0.248499 Al\n0.936338 0.610840 0.751501 Al\n0.563662 0.110840 0.751501 Al\n0.063662 0.389160 0.248499 Al\n0.936582 0.944943 0.404585 Al\n0.436582 0.555057 0.595415 Al\n0.063418 0.055057 0.595415 Al\n0.563418 0.444943 0.404585 Al\n0.150423 0.834651 0.298186 P\n0.650423 0.665349 0.701814 P\n0.849577 0.165349 0.701814 P\n0.349577 0.334651 0.298186 P\n0.913628 0.860138 0.533936 P\n0.413628 0.639862 0.466064 P\n0.086372 0.139862 0.466064 P\n0.586372 0.360138 0.533936 P\n0.920478 0.191706 0.187296 P\n0.420478 0.308294 0.812704 P\n0.079522 0.808294 0.812704 P\n0.579522 0.691706 0.187296 P\n0.353152 0.606878 0.956575 P\n0.853152 0.893122 0.043425 P\n0.646848 0.393122 0.043425 P\n0.146848 0.106878 0.956575 P\n0.847408 0.491244 0.356557 P\n0.347408 0.008756 0.643443 P\n0.152592 0.508756 0.643443 P\n0.652592 0.991244 0.356557 P\n0.358486 0.009853 0.134508 P\n0.858486 0.490147 0.865492 P\n0.641514 0.990147 0.865492 P\n0.141514 0.509853 0.134508 P\n0.298590 0.879929 0.301378 O\n0.798590 0.620071 0.698622 O\n0.701410 0.120071 0.698622 O\n0.201410 0.379929 0.301378 O\n0.153694 0.727555 0.308338 O\n0.653694 0.772445 0.691662 O\n0.846306 0.272445 0.691662 O\n0.346306 0.227555 0.308338 O\n0.080528 0.850900 0.235110 O\n0.580528 0.649100 0.764890 O\n0.919472 0.149100 0.764890 O\n0.419472 0.350900 0.235110 O\n0.082100 0.901401 0.360684 O\n0.582100 0.598599 0.639316 O\n0.917900 0.098599 0.639316 O\n0.417900 0.401401 0.360684 O\n0.788621 0.903247 0.570879 O\n0.288621 0.596753 0.429121 O\n0.211379 0.096753 0.429121 O\n0.711379 0.403247 0.570879 O\n0.951870 0.755596 0.542828 O\n0.451870 0.744404 0.457172 O\n0.048130 0.244404 0.457172 O\n0.548130 0.255596 0.542828 O\n0.897055 0.859199 0.456608 O\n0.397055 0.640801 0.543392 O\n0.102945 0.140801 0.543392 O\n0.602945 0.359199 0.456608 O\n0.040001 0.931244 0.554715 O\n0.540001 0.568756 0.445285 O\n0.959999 0.068756 0.445285 O\n0.459999 0.431244 0.554715 O\n0.930677 0.134354 0.243821 O\n0.430677 0.365646 0.756179 O\n0.069323 0.865646 0.756179 O\n0.569323 0.634354 0.243821 O\n0.957632 0.123336 0.117892 O\n0.457632 0.376664 0.882108 O\n0.042368 0.876664 0.882108 O\n0.542368 0.623336 0.117892 O\n0.783863 0.237592 0.178100 O\n0.283863 0.262408 0.821900 O\n0.216137 0.762408 0.821900 O\n0.716137 0.737592 0.178100 O\n0.034538 0.275770 0.193918 O\n0.534538 0.224230 0.806082 O\n0.965462 0.724230 0.806082 O\n0.465462 0.775770 0.193918 O\n0.242921 0.565834 0.907786 O\n0.742921 0.934166 0.092214 O\n0.757079 0.434166 0.092214 O\n0.257079 0.065834 0.907786 O\n0.359261 0.539610 0.011591 O\n0.859261 0.960390 0.988409 O\n0.640739 0.460390 0.988409 O\n0.140739 0.039610 0.011591 O\n0.496513 0.590710 0.920175 O\n0.996513 0.909290 0.079825 O\n0.503487 0.409290 0.079825 O\n0.003487 0.090710 0.920175 O\n0.336371 0.715474 0.988748 O\n0.836371 0.784526 0.011252 O\n0.663629 0.284526 0.011252 O\n0.163629 0.215474 0.988748 O\n0.841231 0.595744 0.341150 O\n0.341231 0.904256 0.658850 O\n0.158769 0.404256 0.658850 O\n0.658769 0.095744 0.341150 O\n0.701608 0.441855 0.350604 O\n0.201608 0.058145 0.649396 O\n0.298392 0.558145 0.649396 O\n0.798392 0.941855 0.350604 O\n0.911603 0.484705 0.422841 O\n0.411603 0.015295 0.577159 O\n0.088397 0.515295 0.577159 O\n0.588397 0.984705 0.422841 O\n0.921764 0.418699 0.298479 O\n0.421764 0.081301 0.701521 O\n0.078236 0.581301 0.701521 O\n0.578236 0.918699 0.298479 O\n0.406308 0.986376 0.204319 O\n0.906308 0.513624 0.795681 O\n0.593692 0.013624 0.795681 O\n0.093692 0.486376 0.204319 O\n0.440818 0.096820 0.119559 O\n0.940818 0.403180 0.880441 O\n0.559182 0.903180 0.880441 O\n0.059182 0.596820 0.119559 O\n0.206400 0.044596 0.148474 O\n0.706400 0.455404 0.851526 O\n0.793600 0.955404 0.851526 O\n0.293600 0.544596 0.148474 O\n0.359022 0.915684 0.082120 O\n0.859022 0.584316 0.917880 O\n0.640978 0.084316 0.917880 O\n0.140978 0.415684 0.082120 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"P",
"O"
],
"chemical_system": "Al-K-O-P",
"density": 2.416394495634973,
"density_atomic": 0.06095585527388476,
"volume": 2756.092901086338,
"volume_molar": 9.879511546415882,
"formula_full": "K36 Al12 P24 O96",
"formula_reduced": "K3Al(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -1167.26852606,
"energy_per_atom": -6.948026940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.31652606,
"band_gap": 4.5246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.862000Z",
"spacegroup": 14
},
{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
"structure_string": "Yb8 P24 O136\n1.0\n10.135589 0.000000 0.000000\n0.000000 15.548147 0.000000\n0.000000 0.000000 19.808838\nYb P O\n8 24 136\ndirect\n0.092598 0.880683 0.509429 Yb\n0.592598 0.619317 0.490571 Yb\n0.907402 0.380683 0.990571 Yb\n0.407402 0.119317 0.009429 Yb\n0.154769 0.559494 0.211942 Yb\n0.654769 0.940506 0.788058 Yb\n0.845231 0.059494 0.288058 Yb\n0.345231 0.440506 0.711942 Yb\n0.859667 0.850135 0.640428 P\n0.359667 0.649865 0.359572 P\n0.140333 0.350135 0.859572 P\n0.640333 0.149865 0.140428 P\n0.876994 0.707313 0.549417 P\n0.376994 0.792687 0.450583 P\n0.123006 0.207313 0.950583 P\n0.623006 0.292687 0.049417 P\n0.806839 0.540568 0.612060 P\n0.306839 0.959432 0.387940 P\n0.193161 0.040568 0.887940 P\n0.693161 0.459432 0.112060 P\n0.566176 0.616917 0.665811 P\n0.066176 0.883083 0.334189 P\n0.433824 0.116917 0.834189 P\n0.933824 0.383083 0.165811 P\n0.624528 0.719830 0.791420 P\n0.124528 0.780170 0.208580 P\n0.375472 0.219830 0.708580 P\n0.875472 0.280170 0.291420 P\n0.900043 0.793087 0.787515 P\n0.400043 0.706913 0.212485 P\n0.099957 0.293087 0.712485 P\n0.599957 0.206913 0.287515 P\n0.793113 0.773332 0.602313 O\n0.293113 0.726668 0.397687 O\n0.206887 0.273332 0.897687 O\n0.706887 0.226668 0.102313 O\n0.900351 0.625418 0.597057 O\n0.400351 0.874582 0.402943 O\n0.099649 0.125418 0.902943 O\n0.599649 0.374582 0.097057 O\n0.713525 0.577630 0.672667 O\n0.213525 0.922370 0.327333 O\n0.286475 0.077630 0.827333 O\n0.786475 0.422370 0.172667 O\n0.575134 0.699424 0.715225 O\n0.075134 0.800576 0.284775 O\n0.424866 0.199424 0.784775 O\n0.924866 0.300576 0.215225 O\n0.784563 0.720389 0.782697 O\n0.284563 0.779611 0.217303 O\n0.215437 0.220389 0.717303 O\n0.715437 0.279611 0.282697 O\n0.926608 0.813385 0.704463 O\n0.426608 0.686615 0.295537 O\n0.073392 0.313385 0.795537 O\n0.573392 0.186615 0.204463 O\n0.940852 0.909481 0.599527 O\n0.440852 0.590519 0.400473 O\n0.059148 0.409481 0.900473 O\n0.559148 0.090519 0.099527 O\n0.720238 0.894554 0.673118 O\n0.220238 0.605446 0.326882 O\n0.279762 0.394554 0.826882 O\n0.779762 0.105446 0.173118 O\n0.007239 0.748982 0.536878 O\n0.507239 0.751018 0.463122 O\n0.992761 0.248982 0.963122 O\n0.492761 0.251018 0.036878 O\n0.783611 0.688688 0.493439 O\n0.283611 0.811312 0.506561 O\n0.216389 0.188688 0.006561 O\n0.716389 0.311312 0.993439 O\n0.896438 0.473850 0.640938 O\n0.396438 0.026150 0.359062 O\n0.103562 0.973850 0.859062 O\n0.603562 0.526150 0.140938 O\n0.722168 0.522151 0.551114 O\n0.222168 0.977849 0.448886 O\n0.277832 0.022151 0.948886 O\n0.777832 0.477849 0.051114 O\n0.469870 0.552294 0.693127 O\n0.969870 0.947706 0.306873 O\n0.530130 0.052294 0.806873 O\n0.030130 0.447706 0.193127 O\n0.541469 0.652019 0.596440 O\n0.041469 0.847981 0.403560 O\n0.458531 0.152019 0.903560 O\n0.958531 0.347981 0.096440 O\n0.576921 0.809747 0.806477 O\n0.076921 0.690253 0.193523 O\n0.423079 0.309747 0.693523 O\n0.923079 0.190253 0.306477 O\n0.587333 0.646464 0.836877 O\n0.087333 0.853536 0.163123 O\n0.412667 0.146464 0.663123 O\n0.912667 0.353536 0.336877 O\n0.842997 0.875339 0.814409 O\n0.342997 0.624661 0.185591 O\n0.157003 0.375339 0.685591 O\n0.657003 0.124661 0.314409 O\n0.022449 0.752065 0.811495 O\n0.522449 0.747935 0.188505 O\n0.977551 0.252065 0.688505 O\n0.477551 0.247935 0.311495 O\n0.963179 0.582474 0.915165 O\n0.463179 0.917526 0.084835 O\n0.036821 0.082474 0.584835 O\n0.536821 0.417526 0.415165 O\n0.342819 0.520151 0.532663 O\n0.842819 0.979849 0.467337 O\n0.657181 0.020151 0.967337 O\n0.157181 0.479849 0.032663 O\n0.340148 0.920184 0.617549 O\n0.840148 0.579816 0.382451 O\n0.659852 0.420184 0.882451 O\n0.159852 0.079816 0.117549 O\n0.329391 0.887270 0.751007 O\n0.829391 0.612730 0.248993 O\n0.670609 0.387270 0.748993 O\n0.170609 0.112730 0.251007 O\n0.286746 0.483572 0.825593 O\n0.786746 0.016428 0.174407 O\n0.713254 0.983572 0.674407 O\n0.213254 0.516428 0.325593 O\n0.634652 0.953494 0.935365 O\n0.134652 0.546506 0.064635 O\n0.365348 0.453494 0.564635 O\n0.865348 0.046506 0.435365 O\n0.169544 0.596009 0.674998 O\n0.669544 0.903991 0.325002 O\n0.830456 0.096009 0.825002 O\n0.330456 0.403991 0.174998 O\n0.203159 0.649649 0.632720 O\n0.703159 0.850351 0.367280 O\n0.796841 0.149649 0.867280 O\n0.296841 0.350351 0.132720 O\n0.577581 0.008167 0.536095 O\n0.077581 0.491833 0.463905 O\n0.422419 0.508167 0.963905 O\n0.922419 0.991833 0.036095 O\n0.901512 0.524942 0.818721 O\n0.401512 0.975058 0.181279 O\n0.098488 0.024942 0.681279 O\n0.598488 0.475058 0.318721 O\n0.445853 0.884140 0.607622 O\n0.945853 0.615860 0.392378 O\n0.554147 0.384140 0.892378 O\n0.054147 0.115860 0.107622 O\n0.966232 0.931776 0.002876 O\n0.466232 0.568224 0.997124 O\n0.033768 0.431776 0.497124 O\n0.533768 0.068224 0.502876 O\n0.975285 0.578141 0.850467 O\n0.475285 0.921859 0.149533 O\n0.024715 0.078141 0.649533 O\n0.524715 0.421859 0.350467 O\n0.674734 0.685701 0.947586 O\n0.174734 0.814299 0.052414 O\n0.325266 0.185701 0.552414 O\n0.825266 0.314299 0.447586 O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Yb",
"density": 2.289260649877245,
"density_atomic": 0.05381739249202587,
"volume": 3121.667405660588,
"volume_molar": 11.189952692138144,
"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
"formula_anonymous": "AB3C17",
"energy": -1029.96498847,
"energy_per_atom": -6.130743978988095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.96498847,
"band_gap": 0.0893000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.6828098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
},
{
"id": "mp-1200273",
"created_at": "2022-09-04T14:45:19.087268Z",
"structure_string": "H84 C28 S12 N12 O32\n1.0\n22.530059 0.000000 0.000000\n0.000000 5.915742 0.000000\n0.000000 5.041578 12.125378\nH C S N O\n84 28 12 12 32\ndirect\n0.621609 0.601904 0.509069 H\n0.878391 0.601904 0.009069 H\n0.378391 0.398096 0.490931 H\n0.121609 0.398096 0.990931 H\n0.570649 0.828804 0.518354 H\n0.929351 0.828804 0.018354 H\n0.429351 0.171196 0.481646 H\n0.070649 0.171196 0.981646 H\n0.546706 0.612099 0.462159 H\n0.953294 0.612099 0.962159 H\n0.453294 0.387901 0.537841 H\n0.046706 0.387901 0.037841 H\n0.692554 0.930618 0.398803 H\n0.807446 0.930618 0.898803 H\n0.307446 0.069382 0.601197 H\n0.192554 0.069382 0.101197 H\n0.665232 0.182790 0.281187 H\n0.834768 0.182790 0.781187 H\n0.334768 0.817210 0.718813 H\n0.165232 0.817210 0.218813 H\n0.642810 0.144781 0.419244 H\n0.857190 0.144781 0.919244 H\n0.357190 0.855219 0.580756 H\n0.142810 0.855219 0.080756 H\n0.582505 0.648530 0.278822 H\n0.917495 0.648530 0.778822 H\n0.417495 0.351470 0.721178 H\n0.082505 0.351470 0.221178 H\n0.634299 0.889621 0.205346 H\n0.865701 0.889621 0.705346 H\n0.365701 0.110379 0.794654 H\n0.134299 0.110379 0.294654 H\n0.657436 0.636528 0.326776 H\n0.842564 0.636528 0.826776 H\n0.342564 0.363472 0.673224 H\n0.157436 0.363472 0.173224 H\n0.324520 0.222149 0.177703 H\n0.175480 0.222149 0.677703 H\n0.675480 0.777851 0.822297 H\n0.824520 0.777851 0.322297 H\n0.340910 0.914400 0.272574 H\n0.159090 0.914400 0.772574 H\n0.659090 0.085600 0.727426 H\n0.840910 0.085600 0.227426 H\n0.383712 0.166339 0.275557 H\n0.116288 0.166339 0.775557 H\n0.616288 0.833661 0.724443 H\n0.883712 0.833661 0.224443 H\n0.451189 0.387227 0.126556 H\n0.048811 0.387227 0.626556 H\n0.548811 0.612773 0.873444 H\n0.951189 0.612773 0.373444 H\n0.461709 0.289266 0.013950 H\n0.038291 0.289266 0.513950 H\n0.538291 0.710734 0.986050 H\n0.961709 0.710734 0.486050 H\n0.393854 0.435620 0.025985 H\n0.106146 0.435620 0.525985 H\n0.606146 0.564380 0.974015 H\n0.893854 0.564380 0.474015 H\n0.404299 0.939466 0.008262 H\n0.095701 0.939466 0.508262 H\n0.595701 0.060534 0.991738 H\n0.904299 0.060534 0.491738 H\n0.349887 0.793004 0.113672 H\n0.150113 0.793004 0.613672 H\n0.650113 0.206996 0.886328 H\n0.849887 0.206996 0.386328 H\n0.337762 0.098459 0.017080 H\n0.162238 0.098459 0.517080 H\n0.662238 0.901541 0.982920 H\n0.837762 0.901541 0.482920 H\n0.273819 0.499567 0.799541 H\n0.226181 0.499567 0.299541 H\n0.726181 0.500433 0.200459 H\n0.773819 0.500433 0.700459 H\n0.243933 0.195631 0.857094 H\n0.256067 0.195631 0.357094 H\n0.756067 0.804369 0.142906 H\n0.743933 0.804369 0.642906 H\n0.196346 0.455838 0.830702 H\n0.303654 0.455838 0.330702 H\n0.803654 0.544162 0.169298 H\n0.696346 0.544162 0.669298 H\n0.584133 0.722397 0.470034 C\n0.915867 0.722397 0.970034 C\n0.415867 0.277603 0.529966 C\n0.084133 0.277603 0.029966 C\n0.654487 0.051665 0.364357 C\n0.845513 0.051665 0.864357 C\n0.345513 0.948335 0.635643 C\n0.154487 0.948335 0.135643 C\n0.620266 0.757612 0.286174 C\n0.879734 0.757612 0.786174 C\n0.379734 0.242388 0.713826 C\n0.120266 0.242388 0.213826 C\n0.359656 0.093495 0.222317 C\n0.140344 0.093495 0.722317 C\n0.640344 0.906505 0.777683 C\n0.859656 0.906505 0.277683 C\n0.429573 0.312178 0.071737 C\n0.070427 0.312178 0.571737 C\n0.570427 0.687822 0.928263 C\n0.929573 0.687822 0.428263 C\n0.371505 0.966202 0.064228 C\n0.128495 0.966202 0.564228 C\n0.628495 0.033798 0.935772 C\n0.871505 0.033798 0.435772 C\n0.240930 0.380814 0.856651 C\n0.259070 0.380814 0.356651 C\n0.759070 0.619186 0.143349 C\n0.740930 0.619186 0.643349 C\n0.540257 0.113818 0.289819 S\n0.959743 0.113818 0.789819 S\n0.459743 0.886182 0.710181 S\n0.040257 0.886182 0.210181 S\n0.461738 0.837698 0.213946 S\n0.038262 0.837698 0.713946 S\n0.538262 0.162302 0.786054 S\n0.961738 0.162302 0.286054 S\n0.251660 0.625005 0.984494 S\n0.248340 0.625005 0.484494 S\n0.748340 0.374995 0.015506 S\n0.751660 0.374995 0.515506 S\n0.485362 0.934913 0.303676 N\n0.014638 0.934913 0.803676 N\n0.514638 0.065087 0.696324 N\n0.985362 0.065087 0.196324 N\n0.603537 0.893593 0.357385 N\n0.896463 0.893593 0.857385 N\n0.396463 0.106407 0.642615 N\n0.103537 0.106407 0.142615 N\n0.401898 0.070282 0.138639 N\n0.098102 0.070282 0.638639 N\n0.598102 0.929718 0.861361 N\n0.901898 0.929718 0.361361 N\n0.532647 0.235528 0.365064 O\n0.967353 0.235528 0.865064 O\n0.467353 0.764472 0.634936 O\n0.032647 0.764472 0.134936 O\n0.561924 0.247439 0.180045 O\n0.938076 0.247439 0.680045 O\n0.438076 0.752561 0.819955 O\n0.061924 0.752561 0.319955 O\n0.501974 0.849690 0.126892 O\n0.998026 0.849690 0.626892 O\n0.498026 0.150310 0.873108 O\n0.001974 0.150310 0.373108 O\n0.427053 0.620349 0.268232 O\n0.072947 0.620349 0.768232 O\n0.572947 0.379651 0.731768 O\n0.927053 0.379651 0.231768 O\n0.252756 0.360549 0.968181 O\n0.247244 0.360549 0.468181 O\n0.747244 0.639451 0.031819 O\n0.752756 0.639451 0.531819 O\n0.192082 0.725287 0.950542 O\n0.307918 0.725287 0.450542 O\n0.807918 0.274713 0.049458 O\n0.692082 0.274713 0.549458 O\n0.299288 0.772486 0.914846 O\n0.200712 0.772486 0.414846 O\n0.700712 0.227514 0.085154 O\n0.799288 0.227514 0.585154 O\n0.262498 0.542287 0.103105 O\n0.237502 0.542287 0.603105 O\n0.737502 0.457713 0.896895 O\n0.762498 0.457713 0.396895 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.5266689726571467,
"density_atomic": 0.10395429592280789,
"volume": 1616.0948281035905,
"volume_molar": 5.793065795445135,
"formula_full": "H84 C28 S12 N12 O32",
"formula_reduced": "H21C7S3N3O8",
"formula_anonymous": "A3B3C7D8E21",
"energy": -945.64301651,
"energy_per_atom": -5.6288274792261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -919.32701651,
"band_gap": 3.4663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.674000Z",
"spacegroup": 14
}
]
}