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=volume&page=11469",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11467",
"results": [
{
"id": "mp-734039",
"created_at": "2022-09-04T14:45:16.566280Z",
"structure_string": "Na16 W8 O48\n1.0\n9.330110 0.000000 0.000000\n0.000000 10.744350 0.000000\n0.000000 0.000000 12.885207\nNa W O\n16 8 48\ndirect\n0.074978 0.380295 0.339858 Na\n0.425022 0.880295 0.660142 Na\n0.574978 0.619705 0.160142 Na\n0.925022 0.119705 0.839858 Na\n0.925022 0.619705 0.660142 Na\n0.574978 0.119705 0.339858 Na\n0.425022 0.380295 0.839858 Na\n0.074978 0.880295 0.160142 Na\n0.788017 0.899379 0.587916 Na\n0.711983 0.399379 0.412084 Na\n0.288017 0.100621 0.912084 Na\n0.211983 0.600621 0.087916 Na\n0.211983 0.100621 0.412084 Na\n0.288017 0.600621 0.587916 Na\n0.711983 0.899379 0.087916 Na\n0.788017 0.399379 0.912084 Na\n0.076012 0.724477 0.434217 W\n0.423988 0.224477 0.565783 W\n0.576012 0.275523 0.065783 W\n0.923988 0.775523 0.934217 W\n0.923988 0.275523 0.565783 W\n0.576012 0.775523 0.434217 W\n0.423988 0.724477 0.934217 W\n0.076012 0.224477 0.065783 W\n0.018066 0.799935 0.314964 O\n0.481934 0.299935 0.685036 O\n0.518066 0.200065 0.185036 O\n0.981934 0.700065 0.814964 O\n0.981934 0.200065 0.685036 O\n0.518066 0.700065 0.314964 O\n0.481934 0.799935 0.814964 O\n0.018066 0.299935 0.185036 O\n0.134462 0.566573 0.413159 O\n0.365538 0.066573 0.586841 O\n0.634462 0.433427 0.086841 O\n0.865538 0.933427 0.913159 O\n0.865538 0.433427 0.586841 O\n0.634462 0.933427 0.413159 O\n0.365538 0.566573 0.913159 O\n0.134462 0.066573 0.086841 O\n0.095986 0.750102 0.576036 O\n0.404014 0.250102 0.423964 O\n0.595986 0.249898 0.923964 O\n0.904014 0.749898 0.076036 O\n0.904014 0.249898 0.423964 O\n0.595986 0.749898 0.576036 O\n0.404014 0.750102 0.076036 O\n0.095986 0.250102 0.923964 O\n0.000737 0.983604 0.452420 O\n0.499263 0.483604 0.547580 O\n0.500737 0.016396 0.047580 O\n0.999263 0.516396 0.952420 O\n0.999263 0.016396 0.547580 O\n0.500737 0.516396 0.452420 O\n0.499263 0.983604 0.952420 O\n0.000737 0.483604 0.047580 O\n0.258494 0.824220 0.409836 O\n0.241506 0.324220 0.590164 O\n0.758494 0.175780 0.090164 O\n0.741506 0.675780 0.909836 O\n0.741506 0.175780 0.590164 O\n0.758494 0.675780 0.409836 O\n0.241506 0.824220 0.909836 O\n0.258494 0.324220 0.090164 O\n0.868225 0.708509 0.487207 O\n0.631775 0.208509 0.512793 O\n0.368225 0.291491 0.012793 O\n0.131775 0.791491 0.987207 O\n0.131775 0.291491 0.512793 O\n0.368225 0.791491 0.487207 O\n0.631775 0.708509 0.987207 O\n0.868225 0.208509 0.012793 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 3.35083543264832,
"density_atomic": 0.055740926799488076,
"volume": 1291.6900405872198,
"volume_molar": 10.803804503758819,
"formula_full": "Na16 W8 O48",
"formula_reduced": "Na2WO6",
"formula_anonymous": "AB2C6",
"energy": -452.90055152,
"energy_per_atom": -6.290285437777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.66855152,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.395000Z",
"spacegroup": 61
},
{
"id": "mp-1221806",
"created_at": "2022-09-04T14:42:37.983475Z",
"structure_string": "Na12 Ca12 Si18 O54\n1.0\n5.283158 9.188243 0.000000\n-5.283158 9.188243 0.000000\n0.000000 0.075058 13.307225\nNa Ca Si O\n12 12 18 54\ndirect\n0.163602 0.338565 0.002279 Na\n0.502153 0.167037 0.667036 Na\n0.345149 0.490398 0.337062 Na\n0.832963 0.497847 0.332964 Na\n0.661435 0.836398 0.997721 Na\n0.509602 0.654851 0.662938 Na\n0.313799 0.975224 0.059455 Na\n0.713489 0.312655 0.722693 Na\n0.687345 0.286511 0.277307 Na\n0.024776 0.686201 0.940545 Na\n0.154667 0.372629 0.510631 Na\n0.627371 0.845333 0.489369 Na\n0.303336 0.000203 0.332547 Ca\n0.700769 0.299231 0.000000 Ca\n0.999797 0.696664 0.667453 Ca\n0.823506 0.000020 0.832717 Ca\n0.183863 0.816137 0.500000 Ca\n0.999980 0.176494 0.167283 Ca\n0.975125 0.698053 0.409630 Ca\n0.301947 0.024875 0.590370 Ca\n0.468635 0.151263 0.180343 Ca\n0.381001 0.468982 0.846281 Ca\n0.848737 0.531365 0.819657 Ca\n0.531018 0.618999 0.153719 Ca\n0.044382 0.152618 0.889428 Si\n0.802079 0.043119 0.552675 Si\n0.149858 0.802311 0.222606 Si\n0.956881 0.197921 0.447325 Si\n0.847382 0.955618 0.110572 Si\n0.197689 0.850142 0.777394 Si\n0.176511 0.321783 0.770281 Si\n0.496634 0.173764 0.439382 Si\n0.324751 0.500772 0.103237 Si\n0.826236 0.503366 0.560618 Si\n0.678217 0.823489 0.229719 Si\n0.499228 0.675249 0.896763 Si\n0.474723 0.148966 0.905480 Si\n0.373328 0.476283 0.569762 Si\n0.145670 0.381742 0.238069 Si\n0.523717 0.626672 0.430238 Si\n0.851034 0.525277 0.094520 Si\n0.618258 0.854330 0.761931 Si\n0.056875 0.286062 0.828020 O\n0.655804 0.059046 0.493060 O\n0.283693 0.657284 0.160717 O\n0.940954 0.344196 0.506940 O\n0.713938 0.943125 0.171980 O\n0.342716 0.716307 0.839283 O\n0.574468 0.224676 0.892916 O\n0.198947 0.587245 0.556112 O\n0.223203 0.205090 0.229995 O\n0.412755 0.801053 0.443888 O\n0.775324 0.425532 0.107084 O\n0.794910 0.776797 0.770005 O\n0.236264 0.240748 0.665037 O\n0.513512 0.227644 0.329235 O\n0.252322 0.518071 0.994845 O\n0.772356 0.486488 0.670765 O\n0.759252 0.763736 0.334963 O\n0.481929 0.747678 0.005155 O\n0.318990 0.267683 0.848512 O\n0.414844 0.320759 0.514005 O\n0.266885 0.413820 0.179207 O\n0.679241 0.585156 0.485995 O\n0.732317 0.681010 0.151488 O\n0.586180 0.733115 0.820793 O\n0.168179 0.001549 0.833105 O\n0.833564 0.166436 0.500000 O\n0.998451 0.831821 0.166895 O\n0.880392 0.181517 0.872020 O\n0.937767 0.877700 0.532384 O\n0.182549 0.935406 0.207510 O\n0.122300 0.062233 0.467616 O\n0.818483 0.119608 0.127980 O\n0.064594 0.817451 0.792490 O\n0.556448 0.999912 0.835629 O\n0.447093 0.552907 0.500000 O\n0.000088 0.443552 0.164371 O\n0.439875 0.111071 0.015406 O\n0.444224 0.442066 0.680709 O\n0.101779 0.463787 0.344030 O\n0.557934 0.555776 0.319291 O\n0.888929 0.560125 0.984594 O\n0.536213 0.898221 0.655970 O\n0.088104 0.159171 0.004925 O\n0.756801 0.082434 0.669798 O\n0.150306 0.750502 0.338157 O\n0.917566 0.243199 0.330202 O\n0.840829 0.911896 0.995075 O\n0.249498 0.849694 0.661843 O\n0.091576 0.498996 0.776045 O\n0.399510 0.095035 0.450698 O\n0.501471 0.408720 0.111135 O\n0.904965 0.600490 0.549302 O\n0.501004 0.908424 0.223955 O\n0.591280 0.498529 0.888865 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.7329653154856817,
"density_atomic": 0.0743066472014462,
"volume": 1291.9436364790201,
"volume_molar": 8.104444200898884,
"formula_full": "Na12 Ca12 Si18 O54",
"formula_reduced": "Na2Ca2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -708.18612071,
"energy_per_atom": -7.376938757395833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.08812071,
"band_gap": 4.4105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.304000Z",
"spacegroup": 5
},
{
"id": "mp-1097441",
"created_at": "2022-09-04T14:44:00.143731Z",
"structure_string": "Mg1 In1 Hg2\n1.0\n-6.008806 6.324508 8.499362\n6.008806 -6.324508 8.499362\n6.008806 6.324508 -8.499362\nMg In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n0.245169 0.000000 0.245169 Hg\n0.754831 0.000000 0.754831 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"In",
"Hg"
],
"chemical_system": "Hg-In-Mg",
"density": 0.6944248110651797,
"density_atomic": 0.00309598426136157,
"volume": 1291.9962319966241,
"volume_molar": 194.51457926183215,
"formula_full": "Mg1 In1 Hg2",
"formula_reduced": "MgInHg2",
"formula_anonymous": "ABC2",
"energy": -1.77012961,
"energy_per_atom": -0.4425324025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.77012961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0000375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.025000Z",
"spacegroup": 71
},
{
"id": "mp-695791",
"created_at": "2022-09-04T14:40:25.842080Z",
"structure_string": "Li4 Mo4 P20 O60\n1.0\n13.827080 0.000000 0.000000\n0.000000 9.465863 0.000000\n0.000000 3.961552 9.871246\nLi Mo P O\n4 4 20 60\ndirect\n0.132805 0.073298 0.234519 Li\n0.632805 0.926702 0.265481 Li\n0.367195 0.073298 0.734519 Li\n0.867195 0.926702 0.765481 Li\n0.000771 0.498203 0.251801 Mo\n0.499229 0.498203 0.751801 Mo\n0.500771 0.501797 0.248199 Mo\n0.999229 0.501797 0.748199 Mo\n0.413055 0.823359 0.015873 P\n0.251187 0.015282 0.514035 P\n0.575739 0.183014 0.494160 P\n0.141760 0.523336 0.989916 P\n0.748813 0.984718 0.485965 P\n0.643380 0.474024 0.007568 P\n0.358240 0.523336 0.489916 P\n0.075739 0.816986 0.005840 P\n0.356620 0.525976 0.992432 P\n0.924261 0.183014 0.994160 P\n0.086945 0.823359 0.515873 P\n0.424261 0.816986 0.505840 P\n0.143380 0.525976 0.492432 P\n0.856620 0.474024 0.507568 P\n0.858240 0.476664 0.010084 P\n0.751187 0.984718 0.985965 P\n0.586945 0.176641 0.984127 P\n0.248813 0.015282 0.014035 P\n0.641760 0.476664 0.510084 P\n0.913055 0.176641 0.484127 P\n0.656002 0.105209 0.438819 O\n0.478051 0.714675 0.636288 O\n0.019494 0.722687 0.630250 O\n0.077885 0.434842 0.108833 O\n0.978051 0.285325 0.863712 O\n0.843998 0.105209 0.938819 O\n0.649642 0.300642 0.029674 O\n0.519494 0.277313 0.869750 O\n0.422296 0.438462 0.108752 O\n0.750836 0.533411 0.965467 O\n0.850358 0.300642 0.529674 O\n0.980506 0.277313 0.369750 O\n0.123098 0.504616 0.359790 O\n0.343998 0.894791 0.561181 O\n0.514614 0.090682 0.607856 O\n0.643481 0.302039 0.537963 O\n0.876902 0.495384 0.640210 O\n0.922115 0.565158 0.891167 O\n0.377927 0.501536 0.357363 O\n0.266709 0.069541 0.866025 O\n0.749164 0.533411 0.465467 O\n0.422115 0.434842 0.608833 O\n0.856519 0.302039 0.037963 O\n0.122073 0.501536 0.857363 O\n0.877927 0.498464 0.142637 O\n0.666050 0.115433 0.908932 O\n0.356519 0.697961 0.462037 O\n0.077704 0.438462 0.608752 O\n0.544256 0.064661 0.107973 O\n0.250836 0.466589 0.534533 O\n0.014614 0.909318 0.892144 O\n0.376902 0.504616 0.859790 O\n0.333950 0.884567 0.091068 O\n0.622073 0.498464 0.642637 O\n0.233319 0.115455 0.090703 O\n0.733319 0.884545 0.409297 O\n0.577704 0.561538 0.891248 O\n0.577885 0.565158 0.391167 O\n0.350358 0.699358 0.970326 O\n0.833950 0.115433 0.408932 O\n0.922296 0.561538 0.391248 O\n0.623098 0.495384 0.140210 O\n0.156002 0.894791 0.061181 O\n0.766681 0.884545 0.909297 O\n0.955744 0.064661 0.607973 O\n0.143481 0.697961 0.962037 O\n0.249164 0.466589 0.034533 O\n0.485386 0.909318 0.392144 O\n0.266681 0.115455 0.590703 O\n0.149642 0.699358 0.470326 O\n0.733291 0.930459 0.133975 O\n0.455744 0.935339 0.892027 O\n0.521949 0.285325 0.363712 O\n0.021949 0.714675 0.136288 O\n0.044256 0.935339 0.392027 O\n0.985386 0.090682 0.107856 O\n0.233291 0.069541 0.366025 O\n0.166050 0.884567 0.591068 O\n0.766709 0.930459 0.633975 O\n0.480506 0.722687 0.130250 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.558878549894852,
"density_atomic": 0.06811143133949778,
"volume": 1292.0004508695276,
"volume_molar": 8.841600655817908,
"formula_full": "Li4 Mo4 P20 O60",
"formula_reduced": "LiMo(PO3)5",
"formula_anonymous": "ABC5D15",
"energy": -676.97825018,
"energy_per_atom": -7.692934661136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.95025018,
"band_gap": 1.6246,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.997817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.684000Z",
"spacegroup": 14
},
{
"id": "mp-1200380",
"created_at": "2022-09-04T14:42:40.044908Z",
"structure_string": "Mn8 H8 C32 N24 O40\n1.0\n-6.041528 6.041528 8.849340\n6.041528 -6.041528 8.849340\n6.041528 6.041528 -8.849340\nMn H C N O\n8 8 32 24 40\ndirect\n0.502020 0.814208 0.504725 Mn\n0.309483 0.997295 0.495275 Mn\n0.440517 0.252705 0.004725 Mn\n0.247980 0.435792 0.995275 Mn\n0.002705 0.497980 0.312188 Mn\n0.185792 0.690517 0.687812 Mn\n0.564208 0.559483 0.812188 Mn\n0.747295 0.752020 0.187812 Mn\n0.980063 0.803452 0.914668 H\n0.888785 0.065395 0.085332 H\n0.861216 0.184605 0.414668 H\n0.769937 0.446548 0.585332 H\n0.934605 0.019937 0.823389 H\n0.196548 0.111216 0.176611 H\n0.553452 0.138785 0.323389 H\n0.815395 0.230063 0.676611 H\n0.618723 0.695297 0.698032 C\n0.997265 0.920690 0.301968 C\n0.752735 0.329310 0.198032 C\n0.131277 0.554703 0.801968 C\n0.079310 0.381277 0.076574 C\n0.304703 0.002735 0.923426 C\n0.445297 0.247265 0.576574 C\n0.670690 0.868723 0.423426 C\n0.468949 0.648035 0.608575 C\n0.039461 0.860374 0.391425 C\n0.710539 0.389626 0.108575 C\n0.281051 0.601965 0.891425 C\n0.139626 0.531051 0.179086 C\n0.351965 0.960539 0.820914 C\n0.398035 0.289461 0.679086 C\n0.610374 0.718949 0.320914 C\n0.823200 0.697028 0.878814 C\n0.818214 0.944386 0.121186 C\n0.931786 0.305614 0.378814 C\n0.926800 0.552972 0.621186 C\n0.055614 0.176800 0.873828 C\n0.302972 0.181786 0.126172 C\n0.447028 0.068214 0.373828 C\n0.694386 0.073200 0.626172 C\n0.804488 0.803597 0.748627 C\n0.054970 0.055861 0.251373 C\n0.695030 0.194139 0.248627 C\n0.945512 0.446403 0.751373 C\n0.944139 0.195512 0.999109 C\n0.196403 0.945030 0.000891 C\n0.553597 0.304970 0.499109 C\n0.805861 0.054488 0.500891 C\n0.684014 0.656256 0.790901 N\n0.865355 0.893113 0.209099 N\n0.884645 0.356887 0.290901 N\n0.065986 0.593744 0.709099 N\n0.106887 0.315986 0.972241 N\n0.343744 0.134645 0.027759 N\n0.406256 0.115355 0.472241 N\n0.643113 0.934014 0.527759 N\n0.875889 0.769681 0.851258 N\n0.918423 0.024631 0.148742 N\n0.831577 0.225369 0.351258 N\n0.874111 0.480319 0.648742 N\n0.975369 0.124111 0.893792 N\n0.230319 0.081577 0.106208 N\n0.519681 0.168423 0.393792 N\n0.774631 0.125889 0.606208 N\n0.666928 0.767617 0.672922 N\n0.094695 0.994005 0.327078 N\n0.655305 0.255995 0.172922 N\n0.083072 0.482383 0.827078 N\n0.005995 0.333072 0.100689 N\n0.232383 0.905305 0.899311 N\n0.517617 0.344695 0.600689 N\n0.744005 0.916928 0.399311 N\n0.419279 0.409933 0.131321 O\n0.278611 0.287958 0.868679 O\n0.471389 0.962042 0.631321 O\n0.330721 0.840067 0.368679 O\n0.712042 0.580721 0.990654 O\n0.590067 0.721389 0.009346 O\n0.159933 0.528611 0.490654 O\n0.037958 0.669279 0.509346 O\n0.425350 0.585216 0.642050 O\n0.943166 0.783299 0.357950 O\n0.806834 0.466701 0.142050 O\n0.324650 0.664784 0.857950 O\n0.216701 0.574650 0.159866 O\n0.414784 0.056834 0.840134 O\n0.335216 0.193166 0.659866 O\n0.533299 0.675350 0.340134 O\n0.401603 0.672972 0.509881 O\n0.163091 0.891721 0.490119 O\n0.586909 0.358278 0.009881 O\n0.348397 0.577028 0.990119 O\n0.108278 0.598397 0.271370 O\n0.327028 0.836909 0.728630 O\n0.422972 0.413091 0.771370 O\n0.641722 0.651603 0.228630 O\n0.896240 0.673264 0.974286 O\n0.698978 0.921954 0.025714 O\n0.051022 0.328046 0.474286 O\n0.853760 0.576736 0.525714 O\n0.078046 0.103760 0.777025 O\n0.326736 0.301022 0.222975 O\n0.423264 0.948978 0.277025 O\n0.671954 0.146240 0.722975 O\n0.863488 0.862034 0.727502 O\n0.134532 0.135986 0.272498 O\n0.615468 0.114014 0.227502 O\n0.886512 0.387966 0.772498 O\n0.864014 0.136512 0.998547 O\n0.137966 0.865468 0.001453 O\n0.612034 0.384532 0.498547 O\n0.885986 0.113488 0.501453 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 2.323776601728043,
"density_atomic": 0.08668691841069323,
"volume": 1292.0057841874361,
"volume_molar": 6.947000620634752,
"formula_full": "Mn8 H8 C32 N24 O40",
"formula_reduced": "MnHC4N3O5",
"formula_anonymous": "ABC3D4E5",
"energy": -881.13398985,
"energy_per_atom": -7.867267766517857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.64598985,
"band_gap": 0.24,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.313000Z",
"spacegroup": 88
},
{
"id": "mp-1198958",
"created_at": "2022-09-04T14:39:48.522403Z",
"structure_string": "U4 H40 Cl8 O60\n1.0\n15.803067 0.000000 0.000000\n0.000000 5.499770 0.000000\n0.000000 3.418131 14.866920\nU H Cl O\n4 40 8 60\ndirect\n0.608719 0.527556 0.203145 U\n0.891281 0.527556 0.703145 U\n0.391281 0.472444 0.796855 U\n0.108719 0.472444 0.296855 U\n0.445431 0.291942 0.284936 H\n0.054569 0.291942 0.784936 H\n0.554569 0.708058 0.715064 H\n0.945431 0.708058 0.215064 H\n0.417247 0.573972 0.230103 H\n0.082753 0.573972 0.730103 H\n0.582753 0.426028 0.769897 H\n0.917247 0.426028 0.269897 H\n0.717592 0.641138 0.028904 H\n0.782408 0.641138 0.528904 H\n0.282408 0.358862 0.971096 H\n0.217592 0.358862 0.471096 H\n0.749985 0.378567 0.088732 H\n0.750015 0.378567 0.588732 H\n0.250015 0.621433 0.911268 H\n0.249985 0.621433 0.411268 H\n0.592193 0.509725 0.408964 H\n0.907807 0.509725 0.908964 H\n0.407807 0.490275 0.591036 H\n0.092193 0.490275 0.091036 H\n0.556426 0.771490 0.356491 H\n0.943574 0.771490 0.856491 H\n0.443574 0.228510 0.643509 H\n0.056426 0.228510 0.143509 H\n0.765012 0.848567 0.205041 H\n0.734988 0.848567 0.705041 H\n0.234988 0.151433 0.794959 H\n0.265012 0.151433 0.294959 H\n0.746818 0.734115 0.308810 H\n0.753182 0.734115 0.808810 H\n0.253182 0.265885 0.691190 H\n0.246818 0.265885 0.191190 H\n0.485640 0.366930 0.061508 H\n0.014360 0.366930 0.561508 H\n0.514360 0.633070 0.938492 H\n0.985640 0.633070 0.438492 H\n0.563161 0.186484 0.073675 H\n0.936839 0.186484 0.573675 H\n0.436839 0.813516 0.926325 H\n0.063161 0.813516 0.426325 H\n0.829176 0.087807 0.398624 Cl\n0.670824 0.087807 0.898624 Cl\n0.170824 0.912193 0.601376 Cl\n0.329176 0.912193 0.101376 Cl\n0.889951 0.086768 0.069528 Cl\n0.610049 0.086768 0.569528 Cl\n0.110049 0.913232 0.930472 Cl\n0.389951 0.913232 0.430472 Cl\n0.638313 0.215240 0.257176 O\n0.861687 0.215240 0.757176 O\n0.361687 0.784760 0.742824 O\n0.138313 0.784760 0.242824 O\n0.574866 0.834724 0.147852 O\n0.925134 0.834724 0.647852 O\n0.425134 0.165276 0.852148 O\n0.074866 0.165276 0.352148 O\n0.462516 0.444611 0.240253 O\n0.037484 0.444611 0.740253 O\n0.537484 0.555389 0.759747 O\n0.962516 0.555389 0.259747 O\n0.714324 0.526896 0.089052 O\n0.785676 0.526896 0.589052 O\n0.285676 0.473104 0.910948 O\n0.214324 0.473104 0.410948 O\n0.589953 0.626655 0.349402 O\n0.910047 0.626655 0.849402 O\n0.410047 0.373345 0.650598 O\n0.089953 0.373345 0.150598 O\n0.740317 0.704035 0.247716 O\n0.759683 0.704035 0.747716 O\n0.259683 0.295965 0.752284 O\n0.240317 0.295965 0.252284 O\n0.545363 0.355019 0.078313 O\n0.954637 0.355019 0.578313 O\n0.454637 0.644981 0.921687 O\n0.045363 0.644981 0.421687 O\n0.781777 0.849389 0.412318 O\n0.718223 0.849389 0.912318 O\n0.218223 0.150611 0.587682 O\n0.281777 0.150611 0.087682 O\n0.903486 0.047527 0.456745 O\n0.596514 0.047527 0.956745 O\n0.096514 0.952473 0.543255 O\n0.403486 0.952473 0.043255 O\n0.855951 0.154434 0.303820 O\n0.644049 0.154434 0.803820 O\n0.144049 0.845566 0.696180 O\n0.355951 0.845566 0.196180 O\n0.776133 0.281942 0.419152 O\n0.723867 0.281942 0.919152 O\n0.223867 0.718058 0.580848 O\n0.276133 0.718058 0.080848 O\n0.951324 0.004725 0.143603 O\n0.548676 0.004725 0.643603 O\n0.048676 0.995275 0.856397 O\n0.451324 0.995275 0.356397 O\n0.804279 0.084610 0.109979 O\n0.695721 0.084610 0.609979 O\n0.195721 0.915390 0.890021 O\n0.304279 0.915390 0.390021 O\n0.910439 0.343281 0.025277 O\n0.589561 0.343281 0.525277 O\n0.089561 0.656719 0.974723 O\n0.410439 0.656719 0.474723 O\n0.892146 0.922099 0.008719 O\n0.607854 0.922099 0.508719 O\n0.107854 0.077901 0.991281 O\n0.392146 0.077901 0.491281 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"U",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-U",
"density": 2.8735457006931355,
"density_atomic": 0.08667844451848206,
"volume": 1292.132093765466,
"volume_molar": 6.947679776043888,
"formula_full": "U4 H40 Cl8 O60",
"formula_reduced": "UH10Cl2O15",
"formula_anonymous": "AB2C10D15",
"energy": -639.4899819,
"energy_per_atom": -5.70973198125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.2699819,
"band_gap": 1.5111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0524648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.845000Z",
"spacegroup": 14
},
{
"id": "mp-1245175",
"created_at": "2022-09-04T14:42:58.898384Z",
"structure_string": "Ta50 N50\n1.0\n11.088025 0.239842 -0.179627\n0.243896 10.629376 -0.037059\n-0.167061 -0.048567 10.971878\nTa N\n50 50\ndirect\n0.803745 0.589122 0.168481 Ta\n0.191699 0.795876 0.193807 Ta\n0.498685 0.586339 0.278252 Ta\n0.904905 0.837747 0.076479 Ta\n0.146452 0.836244 0.903271 Ta\n0.054639 0.559976 0.088418 Ta\n0.262756 0.951317 0.437960 Ta\n0.259706 0.046286 0.162035 Ta\n0.705813 0.146205 0.595627 Ta\n0.780864 0.983109 0.307475 Ta\n0.862313 0.093378 0.823138 Ta\n0.897393 0.926978 0.537102 Ta\n0.952948 0.535835 0.541688 Ta\n0.324484 0.689816 0.788615 Ta\n0.824791 0.380774 0.981172 Ta\n0.402485 0.260467 0.360229 Ta\n0.698254 0.354050 0.286966 Ta\n0.630625 0.873556 0.953378 Ta\n0.385856 0.214378 0.658803 Ta\n0.101723 0.275833 0.867732 Ta\n0.541771 0.946580 0.424239 Ta\n0.232645 0.338387 0.089825 Ta\n0.352302 0.922755 0.692655 Ta\n0.406771 0.743823 0.034693 Ta\n0.091600 0.019675 0.681272 Ta\n0.020618 0.175021 0.107105 Ta\n0.041861 0.013510 0.307114 Ta\n0.240739 0.577815 0.329953 Ta\n0.369438 0.484388 0.571233 Ta\n0.629233 0.810367 0.207076 Ta\n0.992322 0.410368 0.301523 Ta\n0.834463 0.565863 0.790553 Ta\n0.613993 0.894697 0.689789 Ta\n0.693623 0.671760 0.464274 Ta\n0.481510 0.208259 0.092595 Ta\n0.678612 0.424291 0.580509 Ta\n0.600092 0.179702 0.830183 Ta\n0.965389 0.704291 0.342824 Ta\n0.878222 0.833062 0.798441 Ta\n0.570457 0.633915 0.780620 Ta\n0.325506 0.425725 0.845557 Ta\n0.932208 0.304088 0.669160 Ta\n0.741858 0.100888 0.066726 Ta\n0.561583 0.457842 0.999209 Ta\n0.084768 0.528914 0.772767 Ta\n0.453695 0.740293 0.539551 Ta\n0.876179 0.207515 0.420753 Ta\n0.172377 0.697857 0.565597 Ta\n0.142046 0.204933 0.491854 Ta\n0.338778 0.086763 0.909449 Ta\n0.981173 0.745659 0.528048 N\n0.558463 0.277173 0.649288 N\n0.947979 0.404884 0.830011 N\n0.906587 0.019505 0.155429 N\n0.805231 0.952269 0.944965 N\n0.999661 0.347820 0.491117 N\n0.218376 0.768010 0.394401 N\n0.396158 0.468142 0.377134 N\n0.439436 0.584217 0.911153 N\n0.013551 0.967407 0.841313 N\n0.713989 0.752870 0.802795 N\n0.259058 0.073584 0.598798 N\n0.684537 0.492432 0.870580 N\n0.764030 0.248446 0.755121 N\n0.623955 0.510919 0.163983 N\n0.649688 0.504713 0.402635 N\n0.027152 0.212101 0.299426 N\n0.283032 0.897977 0.033028 N\n0.242459 0.540630 0.686925 N\n0.291989 0.310944 0.516977 N\n0.318234 0.215800 0.211769 N\n0.781343 0.746444 0.317674 N\n0.080622 0.741102 0.041763 N\n0.886060 0.558823 0.005786 N\n0.277953 0.236499 0.805730 N\n0.539121 0.558428 0.605669 N\n0.050921 0.356161 0.038648 N\n0.562558 0.054911 0.989683 N\n0.186014 0.831033 0.713803 N\n0.178070 0.147483 0.009998 N\n0.700169 0.275015 0.462435 N\n0.439541 0.098845 0.445137 N\n0.990078 0.686761 0.804428 N\n0.841095 0.390340 0.177776 N\n0.159047 0.447607 0.225608 N\n0.900220 0.111761 0.609720 N\n0.476551 0.055338 0.748639 N\n0.398534 0.369830 0.021531 N\n0.527678 0.756843 0.360058 N\n0.650014 0.275718 0.008526 N\n0.014699 0.838218 0.239731 N\n0.742190 0.752290 0.073162 N\n0.541188 0.274363 0.254305 N\n0.884153 0.192755 0.979162 N\n0.782687 0.596663 0.608148 N\n0.755572 0.162318 0.263186 N\n0.706162 0.967445 0.508750 N\n0.339085 0.660493 0.188860 N\n0.480865 0.814640 0.837540 N\n0.077560 0.002534 0.490477 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 12.526735267480136,
"density_atomic": 0.07739009062530494,
"volume": 1292.1550962404751,
"volume_molar": 7.7815398733114876,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1093.36248493,
"energy_per_atom": -10.9336248493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.31248493,
"band_gap": 0.0034,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.807000Z",
"spacegroup": 1
},
{
"id": "mp-1178504",
"created_at": "2022-09-04T14:46:14.125939Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.268610 0.000000 0.000000\n0.000000 11.217155 0.000000\n0.000000 0.000000 11.218412\nBa Sr I\n4 4 16\ndirect\n0.234264 0.248971 0.250000 Ba\n0.265736 0.748971 0.750000 Ba\n0.734264 0.251029 0.250000 Ba\n0.765736 0.751029 0.750000 Ba\n0.010382 0.759266 0.250000 Sr\n0.489618 0.259266 0.750000 Sr\n0.510382 0.740734 0.250000 Sr\n0.989618 0.240734 0.750000 Sr\n0.014973 0.768646 0.955287 I\n0.014973 0.768646 0.544713 I\n0.230745 0.439152 0.750000 I\n0.250691 0.560335 0.250000 I\n0.249309 0.060335 0.750000 I\n0.269255 0.939152 0.250000 I\n0.485027 0.268646 0.044713 I\n0.485027 0.268646 0.455287 I\n0.514973 0.731354 0.955287 I\n0.514973 0.731354 0.544713 I\n0.730745 0.060848 0.750000 I\n0.750691 0.939665 0.250000 I\n0.749309 0.439665 0.750000 I\n0.769255 0.560848 0.250000 I\n0.985027 0.231354 0.455287 I\n0.985027 0.231354 0.044713 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.7655586533255643,
"density_atomic": 0.01857314611494822,
"volume": 1292.1881867221239,
"volume_molar": 32.42391312020747,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -86.36171590999999,
"energy_per_atom": -3.5984048295833326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.29771591,
"band_gap": 3.7403,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.271000Z",
"spacegroup": 62
},
{
"id": "mp-570909",
"created_at": "2022-09-04T14:42:00.776888Z",
"structure_string": "Cu4 Te16 H48 C16 N4\n1.0\n11.343481 0.000000 0.000000\n0.000000 9.741994 0.000000\n0.000000 2.736007 11.693703\nCu Te H C N\n4 16 48 16 4\ndirect\n0.966735 0.530067 0.889358 Cu\n0.533265 0.530067 0.389358 Cu\n0.466735 0.469933 0.610642 Cu\n0.033265 0.469933 0.110642 Cu\n0.932559 0.367987 0.305905 Te\n0.951710 0.717450 0.016258 Te\n0.067441 0.632013 0.694095 Te\n0.451710 0.282550 0.483742 Te\n0.567441 0.367987 0.805905 Te\n0.715288 0.669534 0.089887 Te\n0.048290 0.282550 0.983742 Te\n0.761020 0.571624 0.332252 Te\n0.284712 0.330466 0.910113 Te\n0.738980 0.571624 0.832252 Te\n0.784712 0.669534 0.589887 Te\n0.238980 0.428376 0.667748 Te\n0.548290 0.717450 0.516258 Te\n0.215288 0.330466 0.410113 Te\n0.432559 0.632013 0.194095 Te\n0.261020 0.428376 0.167748 Te\n0.811400 0.946824 0.796238 H\n0.039562 0.707664 0.273423 H\n0.750907 0.005438 0.596301 H\n0.543925 0.927122 0.798189 H\n0.312364 0.833177 0.379814 H\n0.207561 0.825734 0.493177 H\n0.749093 0.005438 0.096301 H\n0.456007 0.050170 0.853848 H\n0.456075 0.072878 0.201811 H\n0.539562 0.292336 0.226577 H\n0.499596 0.883269 0.945264 H\n0.956007 0.949830 0.646152 H\n0.188600 0.053176 0.203762 H\n0.901244 0.067758 0.851538 H\n0.401244 0.932242 0.648462 H\n0.187636 0.833177 0.879814 H\n0.191657 0.668336 0.309205 H\n0.960438 0.292336 0.726577 H\n0.250907 0.994562 0.903699 H\n0.707561 0.174266 0.006823 H\n0.812364 0.166823 0.120186 H\n0.914486 0.333048 0.578943 H\n0.085514 0.666952 0.421057 H\n0.249926 0.887942 0.685517 H\n0.292439 0.825734 0.993177 H\n0.460438 0.707664 0.773423 H\n0.792439 0.174266 0.506823 H\n0.999596 0.116731 0.554736 H\n0.308343 0.668336 0.809205 H\n0.598756 0.067758 0.351538 H\n0.311400 0.053176 0.703762 H\n0.043993 0.050170 0.353848 H\n0.500404 0.116731 0.054736 H\n0.749926 0.112058 0.814483 H\n0.585514 0.333048 0.078943 H\n0.750074 0.112058 0.314483 H\n0.250074 0.887942 0.185517 H\n0.691657 0.331664 0.190795 H\n0.098756 0.932242 0.148462 H\n0.808343 0.331664 0.690795 H\n0.000404 0.883269 0.445264 H\n0.956075 0.927122 0.298189 H\n0.687636 0.166823 0.620186 H\n0.414486 0.666952 0.921057 H\n0.043925 0.072878 0.701811 H\n0.543993 0.949830 0.146152 H\n0.688600 0.946824 0.296238 H\n0.249093 0.994562 0.403699 H\n0.474035 0.938316 0.858465 C\n0.266337 0.882419 0.906890 C\n0.670963 0.058385 0.293034 C\n0.110902 0.716594 0.332957 C\n0.610902 0.283406 0.167043 C\n0.025965 0.938316 0.358465 C\n0.766337 0.117581 0.593110 C\n0.829037 0.058385 0.793034 C\n0.233663 0.882419 0.406890 C\n0.733663 0.117581 0.093110 C\n0.974035 0.061684 0.641535 C\n0.889098 0.283406 0.667043 C\n0.329037 0.941615 0.706966 C\n0.170963 0.941615 0.206966 C\n0.525965 0.061684 0.141535 C\n0.389098 0.716594 0.832957 C\n0.864835 0.129901 0.673735 N\n0.135165 0.870099 0.326265 N\n0.364835 0.870099 0.826265 N\n0.635165 0.129901 0.173735 N\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Cu",
"Te",
"H",
"C",
"N"
],
"chemical_system": "C-Cu-H-N-Te",
"density": 3.331184344767139,
"density_atomic": 0.0680983214465466,
"volume": 1292.2491792852063,
"volume_molar": 8.843302789374986,
"formula_full": "Cu4 Te16 H48 C16 N4",
"formula_reduced": "CuTe4H12C4N",
"formula_anonymous": "ABC4D4E12",
"energy": -427.7004297200001,
"energy_per_atom": -4.860232155909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.50442972,
"band_gap": 0.5766999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.653000Z",
"spacegroup": 14
},
{
"id": "mp-30163",
"created_at": "2022-09-04T14:44:23.573893Z",
"structure_string": "La8 Mo16 O60\n1.0\n12.962341 0.000000 0.000000\n0.000000 9.284928 0.000000\n0.000000 9.272757 10.737109\nLa Mo O\n8 16 60\ndirect\n0.355178 0.309342 0.772895 La\n0.855178 0.690658 0.727105 La\n0.644822 0.690658 0.227105 La\n0.144822 0.309342 0.272895 La\n0.373336 0.896005 0.756477 La\n0.873336 0.103995 0.743523 La\n0.626664 0.103995 0.243523 La\n0.126664 0.896005 0.256477 La\n0.334156 0.770065 0.092289 Mo\n0.834156 0.229935 0.407711 Mo\n0.665844 0.229935 0.907711 Mo\n0.165844 0.770065 0.592289 Mo\n0.345942 0.313620 0.058768 Mo\n0.845942 0.686380 0.441232 Mo\n0.654058 0.686380 0.941232 Mo\n0.154058 0.313620 0.558768 Mo\n0.590276 0.324098 0.601463 Mo\n0.090276 0.675902 0.898537 Mo\n0.409724 0.675902 0.398537 Mo\n0.909724 0.324098 0.101463 Mo\n0.560532 0.682756 0.620505 Mo\n0.060532 0.317244 0.879495 Mo\n0.439468 0.317244 0.379495 Mo\n0.939468 0.682756 0.120505 Mo\n0.228360 0.219843 0.155412 O\n0.728360 0.780157 0.344588 O\n0.771640 0.780157 0.844588 O\n0.271640 0.219843 0.655412 O\n0.487683 0.178372 0.709562 O\n0.987683 0.821628 0.790438 O\n0.512317 0.821628 0.290438 O\n0.012317 0.178372 0.209562 O\n0.551159 0.443315 0.439276 O\n0.051159 0.556685 0.060724 O\n0.448841 0.556685 0.560724 O\n0.948841 0.443315 0.939276 O\n0.451355 0.644352 0.183709 O\n0.951355 0.355648 0.316291 O\n0.548645 0.355648 0.816291 O\n0.048645 0.644352 0.683709 O\n0.645416 0.502194 0.606183 O\n0.145416 0.497806 0.893817 O\n0.354584 0.497806 0.393817 O\n0.854584 0.502194 0.106183 O\n0.362558 0.950689 0.925944 O\n0.862558 0.049311 0.574056 O\n0.637442 0.049311 0.074056 O\n0.137442 0.950689 0.425944 O\n0.690717 0.168055 0.641944 O\n0.190717 0.831945 0.858056 O\n0.309283 0.831945 0.358056 O\n0.809283 0.168055 0.141944 O\n0.666210 0.729038 0.675771 O\n0.166210 0.270962 0.824229 O\n0.333790 0.270962 0.324229 O\n0.833790 0.729038 0.175771 O\n0.559335 0.889061 0.459464 O\n0.059335 0.110939 0.040536 O\n0.440665 0.110939 0.540536 O\n0.940665 0.889061 0.959464 O\n0.356486 0.566445 0.957582 O\n0.856486 0.433555 0.542418 O\n0.643514 0.433555 0.042418 O\n0.143514 0.566445 0.457582 O\n0.448954 0.696084 0.687662 O\n0.948954 0.303916 0.812338 O\n0.551046 0.303916 0.312338 O\n0.051046 0.696084 0.187662 O\n0.455831 0.211893 0.158071 O\n0.955831 0.788107 0.341929 O\n0.544169 0.788107 0.841929 O\n0.044169 0.211893 0.658071 O\n0.350599 0.253623 0.962036 O\n0.850599 0.746377 0.537964 O\n0.649401 0.746377 0.037964 O\n0.149401 0.253623 0.462036 O\n0.247806 0.596928 0.123022 O\n0.747806 0.403072 0.376978 O\n0.752194 0.403072 0.876978 O\n0.252194 0.596928 0.623022 O\n0.271464 0.872255 0.147853 O\n0.771464 0.127745 0.352147 O\n0.728536 0.127745 0.852147 O\n0.228536 0.872255 0.647853 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.633992362238508,
"density_atomic": 0.06500248227115614,
"volume": 1292.258342529078,
"volume_molar": 9.26447813927905,
"formula_full": "La8 Mo16 O60",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -720.53904806,
"energy_per_atom": -8.577845810238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.08704806,
"band_gap": 3.0748,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.696000Z",
"spacegroup": 14
},
{
"id": "mp-1210609",
"created_at": "2022-09-04T14:41:59.115201Z",
"structure_string": "P8 S4 N24\n1.0\n8.515656 0.000000 0.000000\n0.000000 12.077310 0.000000\n0.000000 2.566133 12.566455\nP S N\n8 4 24\ndirect\n0.554305 0.907083 0.276259 P\n0.445695 0.092917 0.723741 P\n0.054305 0.592917 0.723741 P\n0.945695 0.407083 0.276259 P\n0.479585 0.682962 0.214492 P\n0.520415 0.317038 0.785508 P\n0.979585 0.817038 0.785508 P\n0.020415 0.182962 0.214492 P\n0.817883 0.860359 0.680568 S\n0.182117 0.139641 0.319432 S\n0.317883 0.639641 0.319432 S\n0.682117 0.360359 0.680568 S\n0.830903 0.722869 0.427027 N\n0.169097 0.277131 0.572974 N\n0.330903 0.777131 0.572974 N\n0.669097 0.222869 0.427027 N\n0.932476 0.761304 0.378178 N\n0.067524 0.238696 0.621822 N\n0.432476 0.738696 0.621822 N\n0.567524 0.261304 0.378178 N\n0.570983 0.805403 0.217063 N\n0.429017 0.194597 0.782937 N\n0.070983 0.694597 0.782937 N\n0.929017 0.305403 0.217063 N\n0.318258 0.906231 0.979458 N\n0.681742 0.093769 0.020542 N\n0.818258 0.593769 0.020542 N\n0.181742 0.406231 0.979458 N\n0.839590 0.680515 0.034729 N\n0.160410 0.319485 0.965271 N\n0.339590 0.819485 0.965271 N\n0.660410 0.180515 0.034729 N\n0.562893 0.022435 0.303821 N\n0.437107 0.977565 0.696179 N\n0.062893 0.477565 0.696179 N\n0.937107 0.522435 0.303821 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"P",
"S",
"N"
],
"chemical_system": "N-P-S",
"density": 0.9150748250593667,
"density_atomic": 0.027854886757642857,
"volume": 1292.412362442015,
"volume_molar": 21.61969212941653,
"formula_full": "P8 S4 N24",
"formula_reduced": "P2SN6",
"formula_anonymous": "AB2C6",
"energy": -256.04757982,
"energy_per_atom": -7.112432772777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.37157982,
"band_gap": 1.7924,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.921000Z",
"spacegroup": 14
},
{
"id": "mp-1212475",
"created_at": "2022-09-04T14:44:27.484262Z",
"structure_string": "Ho2 C6 S6 O36 F18\n1.0\n7.006053 -12.134839 0.000000\n7.006053 12.134839 0.000000\n0.000000 0.000000 7.601276\nHo C S O F\n2 6 6 36 18\ndirect\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.006615 0.228718 0.750000 C\n0.993385 0.771282 0.250000 C\n0.771282 0.777898 0.750000 C\n0.228718 0.222102 0.250000 C\n0.222102 0.993385 0.750000 C\n0.777898 0.006615 0.250000 C\n0.060876 0.380818 0.750000 S\n0.939124 0.619182 0.250000 S\n0.619182 0.680058 0.750000 S\n0.380818 0.319942 0.250000 S\n0.319942 0.939124 0.750000 S\n0.680058 0.060876 0.250000 S\n0.511611 0.350946 0.750000 O\n0.488389 0.649054 0.250000 O\n0.649054 0.160665 0.750000 O\n0.350946 0.839335 0.250000 O\n0.839335 0.488389 0.750000 O\n0.160665 0.511611 0.250000 O\n0.017931 0.403008 0.589177 O\n0.982069 0.596992 0.410823 O\n0.596992 0.614923 0.589177 O\n0.982069 0.596992 0.089177 O\n0.403008 0.385077 0.410823 O\n0.017931 0.403008 0.910823 O\n0.385077 0.982069 0.589177 O\n0.403008 0.385077 0.089177 O\n0.614923 0.017931 0.410823 O\n0.596992 0.614923 0.910823 O\n0.614923 0.017931 0.089177 O\n0.385077 0.982069 0.910823 O\n0.551124 0.213700 0.539345 O\n0.448876 0.786300 0.460655 O\n0.786300 0.337425 0.539345 O\n0.448876 0.786300 0.039345 O\n0.213700 0.662575 0.460655 O\n0.551124 0.213700 0.960655 O\n0.662575 0.448876 0.539345 O\n0.213700 0.662575 0.039345 O\n0.337425 0.551124 0.460655 O\n0.786300 0.337425 0.960655 O\n0.337425 0.551124 0.039345 O\n0.662575 0.448876 0.960655 O\n0.181106 0.432080 0.750000 O\n0.818894 0.567920 0.250000 O\n0.567920 0.749027 0.750000 O\n0.432080 0.250973 0.250000 O\n0.250973 0.818894 0.750000 O\n0.749027 0.181106 0.250000 O\n0.042464 0.200253 0.605417 F\n0.957536 0.799747 0.394583 F\n0.799747 0.842211 0.605417 F\n0.957536 0.799747 0.105417 F\n0.200253 0.157789 0.394583 F\n0.042464 0.200253 0.894583 F\n0.157789 0.957536 0.605417 F\n0.200253 0.157789 0.105417 F\n0.842211 0.042464 0.394583 F\n0.799747 0.842211 0.894583 F\n0.842211 0.042464 0.105417 F\n0.157789 0.957536 0.894583 F\n0.279987 0.104609 0.750000 F\n0.720013 0.895391 0.250000 F\n0.895391 0.175378 0.750000 F\n0.104609 0.824622 0.250000 F\n0.824622 0.720013 0.750000 F\n0.175378 0.279987 0.250000 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ho",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ho-O-S",
"density": 1.942911055418229,
"density_atomic": 0.0526120201862886,
"volume": 1292.4803069569589,
"volume_molar": 11.446321085327666,
"formula_full": "Ho2 C6 S6 O36 F18",
"formula_reduced": "HoC3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18",
"energy": -367.77582174,
"energy_per_atom": -5.408467966764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.7278217400001,
"band_gap": 0.0268999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.230881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.021000Z",
"spacegroup": 176
}
]
}