HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12138",
"results": [
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.8607284,
"band_gap": 0.7831000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.7003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
},
{
"id": "mp-1214690",
"created_at": "2022-09-04T14:42:09.295002Z",
"structure_string": "Be12 B12 P24 N12 O100\n1.0\n12.753330 0.000000 -0.000000\n-0.000000 12.753330 0.000000\n-0.000000 0.000000 12.753330\nBe B P N O\n12 12 24 12 100\ndirect\n0.182106 0.568160 0.374828 Be\n0.317894 0.431840 0.874828 Be\n0.817894 0.068160 0.125172 Be\n0.374828 0.182106 0.568160 Be\n0.682106 0.931840 0.625172 Be\n0.874828 0.317894 0.431840 Be\n0.125172 0.817894 0.068160 Be\n0.625172 0.682106 0.931840 Be\n0.568160 0.374828 0.182106 Be\n0.068160 0.125172 0.817894 Be\n0.931840 0.625172 0.682106 Be\n0.431840 0.874828 0.317894 Be\n0.124887 0.140031 0.389808 B\n0.375113 0.859969 0.889808 B\n0.875113 0.640031 0.110192 B\n0.389808 0.124887 0.140031 B\n0.624887 0.359969 0.610192 B\n0.889808 0.375113 0.859969 B\n0.110192 0.875113 0.640031 B\n0.610192 0.624887 0.359969 B\n0.140031 0.389808 0.124887 B\n0.640031 0.110192 0.875113 B\n0.359969 0.610192 0.624887 B\n0.859969 0.889808 0.375113 B\n0.089689 0.355725 0.337499 P\n0.410311 0.644275 0.837499 P\n0.910311 0.855725 0.162501 P\n0.337499 0.089689 0.355725 P\n0.589689 0.144275 0.662501 P\n0.837499 0.410311 0.644275 P\n0.162501 0.910311 0.855725 P\n0.662501 0.589689 0.144275 P\n0.355725 0.337499 0.089689 P\n0.855725 0.162501 0.910311 P\n0.144275 0.662501 0.589689 P\n0.644275 0.837499 0.410311 P\n0.087702 0.605747 0.160039 P\n0.412298 0.394253 0.660039 P\n0.912298 0.105747 0.339961 P\n0.160039 0.087702 0.605747 P\n0.587702 0.894253 0.839961 P\n0.660039 0.412298 0.394253 P\n0.339961 0.912298 0.105747 P\n0.839961 0.587702 0.894253 P\n0.605747 0.160039 0.087702 P\n0.105747 0.339961 0.912298 P\n0.894253 0.839961 0.587702 P\n0.394253 0.660039 0.412298 P\n0.375234 0.375234 0.375234 N\n0.124766 0.624766 0.875234 N\n0.624766 0.875234 0.124766 N\n0.875234 0.124766 0.624766 N\n0.649984 0.649984 0.649984 N\n0.850016 0.350016 0.149984 N\n0.350016 0.149984 0.850016 N\n0.149984 0.850016 0.350016 N\n0.099595 0.099595 0.099595 N\n0.400405 0.900405 0.599595 N\n0.900405 0.599595 0.400405 N\n0.599595 0.400405 0.900405 N\n0.086623 0.123420 0.692747 O\n0.413377 0.876580 0.192747 O\n0.913377 0.623420 0.807253 O\n0.692747 0.086623 0.123420 O\n0.586623 0.376580 0.307253 O\n0.192747 0.413377 0.876580 O\n0.807253 0.913377 0.623420 O\n0.307253 0.586623 0.376580 O\n0.123420 0.692747 0.086623 O\n0.623420 0.807253 0.913377 O\n0.376580 0.307253 0.586623 O\n0.876580 0.192747 0.413377 O\n0.131902 0.618384 0.269759 O\n0.368098 0.381616 0.769759 O\n0.868098 0.118384 0.230241 O\n0.269759 0.131902 0.618384 O\n0.631902 0.881616 0.730241 O\n0.769759 0.368098 0.381616 O\n0.230241 0.868098 0.118384 O\n0.730241 0.631902 0.881616 O\n0.618384 0.269759 0.131902 O\n0.118384 0.230241 0.868098 O\n0.881616 0.730241 0.631902 O\n0.381616 0.769759 0.368098 O\n0.161982 0.443389 0.373276 O\n0.338018 0.556611 0.873276 O\n0.838018 0.943389 0.126724 O\n0.373276 0.161982 0.443389 O\n0.661982 0.056611 0.626724 O\n0.873276 0.338018 0.556611 O\n0.126724 0.838018 0.943389 O\n0.626724 0.661982 0.056611 O\n0.443389 0.373276 0.161982 O\n0.943389 0.126724 0.838018 O\n0.056611 0.626724 0.661982 O\n0.556611 0.873276 0.338018 O\n0.034419 0.101945 0.329772 O\n0.465581 0.898055 0.829772 O\n0.965581 0.601945 0.170228 O\n0.329772 0.034419 0.101945 O\n0.534419 0.398055 0.670228 O\n0.829772 0.465581 0.898055 O\n0.170228 0.965581 0.601945 O\n0.670228 0.534419 0.398055 O\n0.101945 0.329772 0.034419 O\n0.601945 0.170228 0.965581 O\n0.398055 0.670228 0.534419 O\n0.898055 0.829772 0.465581 O\n0.143869 0.252696 0.373747 O\n0.356131 0.747304 0.873747 O\n0.856131 0.752696 0.126253 O\n0.373747 0.143869 0.252696 O\n0.643869 0.247304 0.626253 O\n0.873747 0.356131 0.747304 O\n0.126253 0.856131 0.752696 O\n0.626253 0.643869 0.247304 O\n0.252696 0.373747 0.143869 O\n0.752696 0.126253 0.856131 O\n0.247304 0.626253 0.643869 O\n0.747304 0.873747 0.356131 O\n0.873593 0.873593 0.873593 O\n0.626407 0.126407 0.373593 O\n0.126407 0.373593 0.626407 O\n0.373593 0.626407 0.126407 O\n0.132307 0.619440 0.479506 O\n0.367693 0.380560 0.979506 O\n0.867693 0.119440 0.020494 O\n0.479506 0.132307 0.619440 O\n0.632307 0.880560 0.520494 O\n0.979506 0.367693 0.380560 O\n0.020494 0.867693 0.119440 O\n0.520494 0.632307 0.880560 O\n0.619440 0.479506 0.132307 O\n0.119440 0.020494 0.867693 O\n0.880560 0.520494 0.632307 O\n0.380560 0.979506 0.367693 O\n0.080502 0.350729 0.215436 O\n0.419498 0.649271 0.715436 O\n0.919498 0.850729 0.284564 O\n0.215436 0.080502 0.350729 O\n0.580502 0.149271 0.784564 O\n0.715436 0.419498 0.649271 O\n0.284564 0.919498 0.850729 O\n0.784564 0.580502 0.149271 O\n0.350729 0.215436 0.080502 O\n0.850729 0.284564 0.919498 O\n0.149271 0.784564 0.580502 O\n0.649271 0.715436 0.419498 O\n0.106134 0.122576 0.502151 O\n0.393866 0.877424 0.002151 O\n0.893866 0.622576 0.997849 O\n0.502151 0.106134 0.122576 O\n0.606134 0.377424 0.497849 O\n0.002151 0.393866 0.877424 O\n0.997849 0.893866 0.622576 O\n0.497849 0.606134 0.377424 O\n0.122576 0.502151 0.106134 O\n0.622576 0.997849 0.893866 O\n0.377424 0.497849 0.606134 O\n0.877424 0.002151 0.393866 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Be",
"B",
"P",
"N",
"O"
],
"chemical_system": "B-Be-N-O-P",
"density": 2.200875723351288,
"density_atomic": 0.07713459263794302,
"volume": 2074.2962985623512,
"volume_molar": 7.807315179930916,
"formula_full": "Be12 B12 P24 N12 O100",
"formula_reduced": "Be3B3P6N3O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1156.71280887,
"energy_per_atom": -7.2294550554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.01280887,
"band_gap": 0.0201,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 33.4043126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.698000Z",
"spacegroup": 213
},
{
"id": "mp-555800",
"created_at": "2022-09-04T14:47:28.292633Z",
"structure_string": "La24 Si24 O84\n1.0\n23.606190 0.000000 0.000000\n0.000000 7.414875 0.000000\n0.000000 0.115926 10.213288\nLa Si O\n24 24 84\ndirect\n0.315840 0.089870 0.264152 La\n0.184183 0.594797 0.739170 La\n0.157942 0.850519 0.360961 La\n0.684160 0.910130 0.735848 La\n0.815840 0.910130 0.235848 La\n0.184160 0.089870 0.764152 La\n0.074759 0.356864 0.507277 La\n0.815817 0.405203 0.260830 La\n0.425241 0.356864 0.007277 La\n0.665572 0.672182 0.364353 La\n0.315817 0.594797 0.239170 La\n0.834428 0.672182 0.864353 La\n0.076852 0.866234 0.008003 La\n0.423148 0.866234 0.508003 La\n0.342058 0.850519 0.860961 La\n0.574759 0.643136 0.992723 La\n0.576852 0.133766 0.491997 La\n0.657942 0.149481 0.139039 La\n0.684183 0.405203 0.760830 La\n0.842058 0.149481 0.639039 La\n0.925241 0.643136 0.492723 La\n0.923148 0.133766 0.991997 La\n0.165572 0.327818 0.135647 La\n0.334428 0.327818 0.635647 La\n0.579883 0.148641 0.872738 Si\n0.724172 0.192759 0.442270 Si\n0.966926 0.418176 0.766223 Si\n0.466926 0.581824 0.733777 Si\n0.033074 0.581824 0.233777 Si\n0.535054 0.840973 0.261244 Si\n0.280320 0.307720 0.935294 Si\n0.079883 0.851359 0.627262 Si\n0.219680 0.307720 0.435294 Si\n0.420117 0.851359 0.127262 Si\n0.416997 0.358717 0.382807 Si\n0.916997 0.641283 0.117193 Si\n0.583003 0.641283 0.617193 Si\n0.719680 0.692280 0.064706 Si\n0.533074 0.418176 0.266223 Si\n0.964946 0.840973 0.761244 Si\n0.464946 0.159027 0.738756 Si\n0.920117 0.148641 0.372738 Si\n0.775828 0.192759 0.942271 Si\n0.083003 0.358717 0.882807 Si\n0.224172 0.807241 0.057730 Si\n0.275828 0.807241 0.557729 Si\n0.035054 0.159027 0.238756 Si\n0.780320 0.692280 0.564706 Si\n0.224601 0.791905 0.896001 O\n0.710598 0.132858 0.901260 O\n0.508137 0.425177 0.119955 O\n0.215485 0.618362 0.143629 O\n0.987195 0.652371 0.122362 O\n0.675862 0.047909 0.398060 O\n0.785288 0.630441 0.100375 O\n0.280869 0.288541 0.096815 O\n0.490955 0.831774 0.134346 O\n0.606203 0.323323 0.949556 O\n0.175862 0.952091 0.101940 O\n0.108896 0.179614 0.957403 O\n0.289402 0.867142 0.098740 O\n0.784515 0.381638 0.856371 O\n0.219131 0.288541 0.596815 O\n0.332474 0.436840 0.884158 O\n0.948969 0.627786 0.803474 O\n0.097483 0.093879 0.281568 O\n0.891104 0.820386 0.042597 O\n0.609727 0.648292 0.767443 O\n0.715120 0.876095 0.154957 O\n0.493853 0.053952 0.620881 O\n0.609325 0.152209 0.725333 O\n0.899895 0.962822 0.445498 O\n0.506147 0.946048 0.379119 O\n0.902517 0.906121 0.718432 O\n0.051031 0.372214 0.196526 O\n0.399895 0.037178 0.054502 O\n0.402517 0.093879 0.781568 O\n0.100105 0.037178 0.554502 O\n0.715485 0.381638 0.356371 O\n0.608896 0.820386 0.542597 O\n0.910775 0.295965 0.782279 O\n0.719131 0.711459 0.903185 O\n0.597483 0.906121 0.218432 O\n0.448969 0.372214 0.696526 O\n0.824138 0.047909 0.898060 O\n0.893797 0.323323 0.449556 O\n0.109325 0.847791 0.774667 O\n0.275399 0.791905 0.396001 O\n0.285288 0.369559 0.399625 O\n0.606442 0.461702 0.545128 O\n0.589225 0.295965 0.282279 O\n0.284880 0.123905 0.845043 O\n0.008137 0.574823 0.380045 O\n0.167526 0.436840 0.384158 O\n0.214712 0.369559 0.899625 O\n0.106442 0.538298 0.954872 O\n0.784880 0.876095 0.654957 O\n0.893558 0.461702 0.045128 O\n0.600105 0.962822 0.945498 O\n0.551031 0.627786 0.303474 O\n0.491863 0.574823 0.880045 O\n0.393797 0.676677 0.050444 O\n0.512805 0.652371 0.622362 O\n0.410775 0.704035 0.717721 O\n0.284515 0.618362 0.643629 O\n0.724601 0.208095 0.603999 O\n0.390273 0.351708 0.232557 O\n0.393558 0.538298 0.454872 O\n0.714712 0.630441 0.600375 O\n0.789402 0.132858 0.401260 O\n0.109727 0.351708 0.732557 O\n0.832474 0.563160 0.615842 O\n0.890273 0.648292 0.267443 O\n0.089225 0.704035 0.217721 O\n0.993853 0.946048 0.879119 O\n0.991863 0.425177 0.619955 O\n0.009045 0.831774 0.634346 O\n0.775399 0.208095 0.103999 O\n0.390675 0.847791 0.274667 O\n0.990955 0.168226 0.365654 O\n0.006147 0.053952 0.120881 O\n0.106203 0.676677 0.550444 O\n0.487195 0.347629 0.377638 O\n0.210598 0.867142 0.598740 O\n0.509045 0.168226 0.865654 O\n0.012805 0.347629 0.877638 O\n0.890675 0.152209 0.225333 O\n0.667526 0.563160 0.115842 O\n0.215120 0.123905 0.345043 O\n0.324138 0.952091 0.601940 O\n0.780869 0.711459 0.403185 O\n0.391104 0.179614 0.457403 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"La",
"Si",
"O"
],
"chemical_system": "La-O-Si",
"density": 4.971050956238214,
"density_atomic": 0.07383777821139445,
"volume": 1787.7027613437874,
"volume_molar": 8.15590732261589,
"formula_full": "La24 Si24 O84",
"formula_reduced": "La2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -1146.00342743,
"energy_per_atom": -8.681844147196971,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.29542743,
"band_gap": 4.3649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.984000Z",
"spacegroup": 14
},
{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 H\n0.787276 0.153877 0.153877 H\n0.153877 0.153877 0.787276 H\n0.741231 0.323031 0.849047 H\n0.323031 0.849047 0.741231 H\n0.849047 0.741231 0.323031 H\n0.323031 0.741231 0.849047 H\n0.741231 0.849047 0.323031 H\n0.849047 0.323031 0.741231 H\n0.258769 0.676969 0.150953 H\n0.676969 0.150953 0.258769 H\n0.150953 0.258769 0.676969 H\n0.676969 0.258769 0.150953 H\n0.258769 0.150953 0.676969 H\n0.150953 0.676969 0.258769 H\n0.666875 0.292520 0.666875 C\n0.292520 0.666875 0.666875 C\n0.666875 0.666875 0.292520 C\n0.333125 0.707480 0.333125 C\n0.707480 0.333125 0.333125 C\n0.333125 0.333125 0.707480 C\n0.797900 0.273749 0.797900 C\n0.273749 0.797900 0.797900 C\n0.797900 0.797900 0.273749 C\n0.202100 0.726251 0.202100 C\n0.726251 0.202100 0.202100 C\n0.202100 0.202100 0.726251 C\n0.737152 0.219370 0.737152 N\n0.219370 0.737152 0.737152 N\n0.737152 0.737152 0.219370 N\n0.262848 0.780630 0.262848 N\n0.780630 0.262848 0.262848 N\n0.262848 0.262848 0.780630 N\n0.829376 0.829376 0.829376 O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 O\n0.857638 0.857638 0.020068 O\n0.142362 0.979932 0.142362 O\n0.979932 0.142362 0.142362 O\n0.142362 0.142362 0.979932 O\n0.651436 0.003372 0.845117 O\n0.003372 0.845117 0.651436 O\n0.845117 0.651436 0.003372 O\n0.003372 0.651436 0.845117 O\n0.651436 0.845117 0.003372 O\n0.845117 0.003372 0.651436 O\n0.348564 0.996628 0.154883 O\n0.996628 0.154883 0.348564 O\n0.154883 0.348564 0.996628 O\n0.996628 0.348564 0.154883 O\n0.348564 0.154883 0.996628 O\n0.154883 0.996628 0.348564 O\n0.516066 0.866068 0.866068 O\n0.866068 0.866068 0.516066 O\n0.866068 0.516066 0.866068 O\n0.483934 0.133932 0.133932 O\n0.133932 0.133932 0.483934 O\n0.133932 0.483934 0.133932 O\n0.448622 0.081423 0.780310 O\n0.081423 0.780310 0.448622 O\n0.780310 0.448622 0.081423 O\n0.081423 0.448622 0.780310 O\n0.448622 0.780310 0.081423 O\n0.780310 0.081423 0.448622 O\n0.551378 0.918577 0.219690 O\n0.918577 0.219690 0.551378 O\n0.219690 0.551378 0.918577 O\n0.918577 0.551378 0.219690 O\n0.551378 0.219690 0.918577 O\n0.219690 0.918577 0.551378 O\n0.635547 0.053239 0.635547 O\n0.053239 0.635547 0.635547 O\n0.635547 0.635547 0.053239 O\n0.364453 0.946761 0.364453 O\n0.946761 0.364453 0.364453 O\n0.364453 0.364453 0.946761 O\n0.493263 0.914691 0.655116 O\n0.914691 0.655116 0.493263 O\n0.655116 0.493263 0.914691 O\n0.914691 0.493263 0.655116 O\n0.493263 0.655116 0.914691 O\n0.655116 0.914691 0.493263 O\n0.506737 0.085309 0.344884 O\n0.085309 0.344884 0.506737 O\n0.344884 0.506737 0.085309 O\n0.085309 0.506737 0.344884 O\n0.506737 0.344884 0.085309 O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
"volume": 2056.6863396971335,
"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
"energy_per_atom": -7.095377693488372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.59696328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-1213393",
"created_at": "2022-09-04T14:48:03.802804Z",
"structure_string": "H54 C36 N66\n1.0\n5.478213 9.176414 0.000000\n-5.478213 9.176414 0.000000\n0.000000 1.114760 16.171506\nH C N\n54 36 66\ndirect\n0.576522 0.020693 0.411633 H\n0.423478 0.979307 0.588367 H\n0.979307 0.423478 0.088367 H\n0.020693 0.576522 0.911633 H\n0.221112 0.211104 0.165816 H\n0.778888 0.788896 0.834184 H\n0.788896 0.778888 0.334184 H\n0.211104 0.221112 0.665816 H\n0.399441 0.601844 0.999283 H\n0.600559 0.398156 0.000717 H\n0.398156 0.600559 0.500717 H\n0.601844 0.399441 0.499283 H\n0.264561 0.959477 0.126580 H\n0.735439 0.040523 0.873420 H\n0.040523 0.735439 0.373420 H\n0.959477 0.264561 0.626580 H\n0.190673 0.004122 0.344569 H\n0.809327 0.995878 0.655431 H\n0.995878 0.809327 0.155431 H\n0.004122 0.190673 0.844569 H\n0.317203 0.055516 0.373520 H\n0.682797 0.944484 0.626480 H\n0.944484 0.682797 0.126480 H\n0.055516 0.317203 0.873520 H\n0.712281 0.019391 0.187387 H\n0.287719 0.980609 0.812613 H\n0.980609 0.287719 0.312613 H\n0.019391 0.712281 0.687387 H\n0.200689 0.841836 0.158538 H\n0.799311 0.158164 0.841462 H\n0.158164 0.799311 0.341462 H\n0.841836 0.200689 0.658538 H\n0.600378 0.204822 0.181510 H\n0.399622 0.795178 0.818490 H\n0.795178 0.399622 0.318490 H\n0.204822 0.600378 0.681510 H\n0.387584 0.143282 0.210379 H\n0.612416 0.856718 0.789621 H\n0.856718 0.612416 0.289621 H\n0.143282 0.387584 0.710379 H\n0.793048 0.883459 0.033106 H\n0.206952 0.116541 0.966894 H\n0.116541 0.206952 0.466894 H\n0.883459 0.793048 0.533106 H\n0.332739 0.784034 0.003922 H\n0.667261 0.215966 0.996078 H\n0.215966 0.667261 0.496078 H\n0.784034 0.332739 0.503922 H\n0.567361 0.432639 0.250000 H\n0.432639 0.567361 0.750000 H\n0.612130 0.992712 0.022136 H\n0.387870 0.007288 0.977864 H\n0.007288 0.387870 0.477864 H\n0.992712 0.612130 0.522136 H\n0.049577 0.048004 0.129523 C\n0.950423 0.951996 0.870477 C\n0.951996 0.950423 0.370477 C\n0.048004 0.049577 0.629523 C\n0.675003 0.781621 0.048462 C\n0.324997 0.218379 0.951538 C\n0.218379 0.324997 0.451538 C\n0.781621 0.675003 0.548462 C\n0.403238 0.860418 0.324076 C\n0.596762 0.139582 0.675924 C\n0.139582 0.596762 0.175924 C\n0.860418 0.403238 0.824076 C\n0.640901 0.717136 0.310499 C\n0.359099 0.282864 0.689501 C\n0.282864 0.359099 0.189501 C\n0.717136 0.640901 0.810499 C\n0.811324 0.135764 0.148028 C\n0.188676 0.864236 0.851972 C\n0.864236 0.188676 0.351972 C\n0.135764 0.811324 0.648028 C\n0.457846 0.230811 0.434854 C\n0.542154 0.769189 0.565146 C\n0.769189 0.542154 0.065146 C\n0.230811 0.457846 0.934854 C\n0.716513 0.098646 0.391811 C\n0.283487 0.901354 0.608189 C\n0.901354 0.283487 0.108189 C\n0.098646 0.716513 0.891811 C\n0.538583 0.675526 0.032843 C\n0.461417 0.324474 0.967157 C\n0.324474 0.461417 0.467157 C\n0.675526 0.538583 0.532843 C\n0.487683 0.638531 0.277301 C\n0.512317 0.361469 0.722699 C\n0.361470 0.512317 0.222699 C\n0.638531 0.487683 0.777301 C\n0.692319 0.899610 0.045202 N\n0.307681 0.100390 0.954798 N\n0.100390 0.307681 0.454798 N\n0.899610 0.692319 0.545202 N\n0.294021 0.985566 0.345739 N\n0.705979 0.014434 0.654261 N\n0.014434 0.705979 0.154261 N\n0.985566 0.294021 0.845739 N\n0.940473 0.018926 0.145589 N\n0.059527 0.981074 0.854411 N\n0.981074 0.059527 0.354411 N\n0.018926 0.940473 0.645589 N\n0.372501 0.760792 0.295777 N\n0.627499 0.239208 0.704223 N\n0.239208 0.627499 0.204223 N\n0.760792 0.372501 0.795777 N\n0.656424 0.790907 0.566425 N\n0.343576 0.209093 0.433575 N\n0.209093 0.343576 0.933575 N\n0.790907 0.656424 0.066425 N\n0.535094 0.845449 0.331213 N\n0.464906 0.154551 0.668787 N\n0.154551 0.464906 0.168787 N\n0.845449 0.535094 0.831213 N\n0.697551 0.118178 0.171070 N\n0.302449 0.881822 0.828930 N\n0.881822 0.302449 0.328930 N\n0.118178 0.697551 0.671070 N\n0.584455 0.111813 0.415138 N\n0.415545 0.888187 0.584862 N\n0.888187 0.415545 0.084862 N\n0.111813 0.584455 0.915138 N\n0.821386 0.962474 0.389144 N\n0.178614 0.037526 0.610856 N\n0.037526 0.178614 0.110856 N\n0.962474 0.821386 0.889144 N\n0.412632 0.685586 0.016753 N\n0.587368 0.314414 0.983247 N\n0.314414 0.587368 0.483247 N\n0.685586 0.412632 0.516753 N\n0.474427 0.525573 0.250000 N\n0.525573 0.474427 0.750000 N\n0.544180 0.799291 0.036031 N\n0.455820 0.200709 0.963969 N\n0.200709 0.455820 0.463969 N\n0.799291 0.544180 0.536031 N\n0.456896 0.350361 0.455568 N\n0.543104 0.649639 0.544432 N\n0.649639 0.543104 0.044432 N\n0.350361 0.456896 0.955568 N\n0.182441 0.936969 0.130115 N\n0.817559 0.063031 0.869885 N\n0.063031 0.817559 0.369885 N\n0.936969 0.182441 0.630115 N\n0.392456 0.375032 0.215373 N\n0.607544 0.624968 0.784627 N\n0.624968 0.607544 0.284627 N\n0.375032 0.392456 0.715373 N\n0.729268 0.214857 0.371773 N\n0.270732 0.785143 0.628227 N\n0.785143 0.270732 0.128227 N\n0.214857 0.729268 0.871773 N\n0.303629 0.224973 0.183076 N\n0.696371 0.775027 0.816924 N\n0.775027 0.696371 0.316924 N\n0.224973 0.303629 0.683076 N\n",
"nsites": 156,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4413271690425729,
"density_atomic": 0.09594718190672469,
"volume": 1625.894548436616,
"volume_molar": 6.276516558719192,
"formula_full": "H54 C36 N66",
"formula_reduced": "H9C6N11",
"formula_anonymous": "A6B9C11",
"energy": -1112.81384793,
"energy_per_atom": -7.133422102115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.98784793,
"band_gap": 3.6852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1895033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.515000Z",
"spacegroup": 15
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.196230390489083,
"density_atomic": 0.08759023282701099,
"volume": 1781.0204969782073,
"volume_molar": 6.875356493107641,
"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
"energy_per_atom": -7.7373105416025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.11644449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
"id": "mp-685528",
"created_at": "2022-09-04T14:48:29.819872Z",
"structure_string": "Sn2 W36 O108\n1.0\n7.508249 0.000000 0.000000\n0.000000 13.007626 0.000000\n0.000000 0.000000 23.174897\nSn W O\n2 36 108\ndirect\n0.000000 0.000000 0.916058 Sn\n0.500000 0.500000 0.083942 Sn\n0.750053 0.750266 0.251189 W\n0.749985 0.749972 0.582864 W\n0.750015 0.750028 0.417136 W\n0.749947 0.749734 0.748811 W\n0.750151 0.748249 0.916008 W\n0.749849 0.751751 0.083992 W\n0.000000 0.500000 0.251201 W\n0.000000 0.500000 0.416936 W\n0.000000 0.500000 0.748762 W\n0.000000 0.500000 0.582649 W\n0.000000 0.500000 0.915703 W\n0.000000 0.500000 0.083702 W\n0.249947 0.750266 0.251189 W\n0.250015 0.749972 0.582864 W\n0.249985 0.750028 0.417136 W\n0.249947 0.249734 0.251189 W\n0.249985 0.249972 0.417136 W\n0.250053 0.250266 0.748811 W\n0.250015 0.250028 0.582864 W\n0.250053 0.749734 0.748811 W\n0.249849 0.748249 0.916008 W\n0.250151 0.248249 0.083992 W\n0.250151 0.751751 0.083992 W\n0.249849 0.251751 0.916008 W\n0.500000 0.000000 0.251238 W\n0.500000 0.000000 0.417351 W\n0.500000 0.000000 0.583064 W\n0.500000 0.000000 0.748799 W\n0.500000 0.000000 0.916298 W\n0.500000 0.000000 0.084297 W\n0.750053 0.249734 0.251189 W\n0.750015 0.249972 0.417136 W\n0.749985 0.250028 0.582864 W\n0.749947 0.250266 0.748811 W\n0.750151 0.251751 0.916008 W\n0.749849 0.248249 0.083992 W\n0.249592 0.750092 0.333043 O\n0.250408 0.749908 0.666957 O\n0.250000 0.750000 0.500000 O\n0.250000 0.750000 0.000000 O\n0.248741 0.750373 0.834515 O\n0.251259 0.749627 0.165485 O\n0.320885 0.893000 0.249118 O\n0.320931 0.893035 0.416490 O\n0.320864 0.893078 0.583561 O\n0.320319 0.893321 0.750696 O\n0.306909 0.898752 0.917189 O\n0.319281 0.892551 0.082760 O\n0.500000 0.713560 0.249209 O\n0.500000 0.000000 0.999829 O\n0.500000 0.713947 0.583483 O\n0.500000 0.000000 0.165495 O\n0.500000 0.714024 0.416401 O\n0.500000 0.719689 0.917310 O\n0.500000 0.714048 0.750948 O\n0.500000 0.699987 0.082663 O\n0.679115 0.893000 0.249118 O\n0.679069 0.893035 0.416490 O\n0.679136 0.893078 0.583561 O\n0.679681 0.893321 0.750696 O\n0.693091 0.898752 0.917189 O\n0.680719 0.892551 0.082760 O\n0.750408 0.750092 0.333043 O\n0.749592 0.749908 0.666957 O\n0.751259 0.750373 0.834515 O\n0.750000 0.750000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.750408 0.249908 0.333043 O\n0.750000 0.250000 0.500000 O\n0.748741 0.749627 0.165485 O\n0.749592 0.250092 0.666957 O\n0.751259 0.249627 0.834515 O\n0.750000 0.250000 0.000000 O\n0.748741 0.250373 0.165485 O\n0.820319 0.393321 0.249304 O\n0.820864 0.393078 0.416439 O\n0.820931 0.393035 0.583510 O\n0.820319 0.606679 0.249304 O\n0.819281 0.392551 0.917240 O\n0.820885 0.393000 0.750882 O\n0.820864 0.606922 0.416439 O\n0.819281 0.607449 0.917240 O\n0.820931 0.606965 0.583510 O\n0.820885 0.607000 0.750882 O\n0.806909 0.398752 0.082811 O\n0.806909 0.601248 0.082811 O\n0.000000 0.786053 0.416517 O\n0.000000 0.785952 0.249052 O\n0.000000 0.785976 0.583599 O\n0.000000 0.500000 0.499858 O\n0.000000 0.786440 0.750791 O\n0.000000 0.500000 0.332989 O\n0.000000 0.500000 0.834505 O\n0.000000 0.800013 0.917337 O\n0.000000 0.780311 0.082690 O\n0.000000 0.500000 0.666978 O\n0.000000 0.500000 0.000171 O\n0.000000 0.500000 0.165422 O\n0.000000 0.214048 0.249052 O\n0.000000 0.213947 0.416517 O\n0.000000 0.214024 0.583599 O\n0.000000 0.213560 0.750791 O\n0.000000 0.199987 0.917337 O\n0.000000 0.219689 0.082690 O\n0.179681 0.393321 0.249304 O\n0.179136 0.393078 0.416439 O\n0.179681 0.606679 0.249304 O\n0.179069 0.393035 0.583510 O\n0.179115 0.393000 0.750882 O\n0.180719 0.392551 0.917240 O\n0.179069 0.606965 0.583510 O\n0.180719 0.607449 0.917240 O\n0.179136 0.606922 0.416439 O\n0.193091 0.398752 0.082811 O\n0.179115 0.607000 0.750882 O\n0.193091 0.601248 0.082811 O\n0.249592 0.249908 0.333043 O\n0.250000 0.250000 0.500000 O\n0.248741 0.249627 0.834515 O\n0.250408 0.250092 0.666957 O\n0.251259 0.250373 0.165485 O\n0.250000 0.250000 0.000000 O\n0.320885 0.107000 0.249118 O\n0.320931 0.106965 0.416490 O\n0.320864 0.106922 0.583561 O\n0.320319 0.106679 0.750696 O\n0.306909 0.101248 0.917189 O\n0.319281 0.107449 0.082760 O\n0.500000 0.286440 0.249209 O\n0.500000 0.285976 0.416401 O\n0.500000 0.286053 0.583483 O\n0.500000 0.285952 0.750948 O\n0.500000 0.000000 0.333022 O\n0.500000 0.280311 0.917310 O\n0.500000 0.000000 0.500142 O\n0.500000 0.000000 0.667011 O\n0.500000 0.300013 0.082663 O\n0.500000 0.000000 0.834578 O\n0.679115 0.107000 0.249118 O\n0.679069 0.106965 0.416490 O\n0.679136 0.106922 0.583561 O\n0.679681 0.106679 0.750696 O\n0.693091 0.101248 0.917189 O\n0.680719 0.107449 0.082760 O\n",
"nsites": 146,
"nelements": 3,
"elements": [
"Sn",
"W",
"O"
],
"chemical_system": "O-Sn-W",
"density": 6.297436612004891,
"density_atomic": 0.06450573599737554,
"volume": 2263.3646100238298,
"volume_molar": 9.335822104634254,
"formula_full": "Sn2 W36 O108",
"formula_reduced": "Sn(WO3)18",
"formula_anonymous": "AB18C54",
"energy": -1323.50390359,
"energy_per_atom": -9.065095230068493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.53990359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1694562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.508000Z",
"spacegroup": 59
},
{
"id": "mp-28979",
"created_at": "2022-09-04T14:46:18.580447Z",
"structure_string": "Ba6 C120\n1.0\n11.475325 0.000000 0.000000\n0.000000 11.475325 0.000000\n0.000000 0.000000 11.475325\nBa C\n6 120\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.750000 0.000000 Ba\n0.500000 0.250000 0.000000 Ba\n0.000000 0.304927 0.062206 C\n0.500000 0.437794 0.804927 C\n0.500000 0.562206 0.195073 C\n0.562206 0.804927 0.500000 C\n0.437794 0.804927 0.500000 C\n0.195073 0.500000 0.562206 C\n0.804927 0.500000 0.562206 C\n0.062206 0.000000 0.304927 C\n0.304927 0.062206 0.000000 C\n0.695073 0.937794 0.000000 C\n0.062206 0.000000 0.695073 C\n0.695073 0.062206 0.000000 C\n0.937794 0.000000 0.304927 C\n0.937794 0.000000 0.695073 C\n0.304927 0.937794 0.000000 C\n0.000000 0.695073 0.937794 C\n0.000000 0.304927 0.937794 C\n0.000000 0.695073 0.062206 C\n0.804927 0.500000 0.437794 C\n0.195073 0.500000 0.437794 C\n0.562206 0.195073 0.500000 C\n0.437794 0.195073 0.500000 C\n0.500000 0.562206 0.804927 C\n0.500000 0.437794 0.195073 C\n0.125117 0.102153 0.265567 C\n0.625117 0.234433 0.602153 C\n0.625117 0.765567 0.397847 C\n0.765567 0.602153 0.374883 C\n0.234433 0.602153 0.625117 C\n0.397847 0.625117 0.765567 C\n0.602153 0.374883 0.765567 C\n0.265567 0.125117 0.102153 C\n0.102153 0.265567 0.125117 C\n0.897847 0.734433 0.125117 C\n0.265567 0.874883 0.897847 C\n0.897847 0.265567 0.874883 C\n0.734433 0.874883 0.102153 C\n0.734433 0.125117 0.897847 C\n0.102153 0.734433 0.874883 C\n0.125117 0.897847 0.734433 C\n0.874883 0.102153 0.734433 C\n0.874883 0.897847 0.265567 C\n0.602153 0.625117 0.234433 C\n0.397847 0.374883 0.234433 C\n0.765567 0.397847 0.625117 C\n0.234433 0.397847 0.374883 C\n0.374883 0.765567 0.602153 C\n0.374883 0.234433 0.397847 C\n0.874883 0.897847 0.734433 C\n0.374883 0.765567 0.397847 C\n0.374883 0.234433 0.602153 C\n0.234433 0.397847 0.625117 C\n0.765567 0.397847 0.374883 C\n0.602153 0.374883 0.234433 C\n0.397847 0.625117 0.234433 C\n0.734433 0.874883 0.897847 C\n0.897847 0.734433 0.874883 C\n0.102153 0.265567 0.874883 C\n0.734433 0.125117 0.102153 C\n0.102153 0.734433 0.125117 C\n0.265567 0.125117 0.897847 C\n0.265567 0.874883 0.102153 C\n0.897847 0.265567 0.125117 C\n0.874883 0.102153 0.265567 C\n0.125117 0.897847 0.265567 C\n0.125117 0.102153 0.734433 C\n0.397847 0.374883 0.765567 C\n0.602153 0.625117 0.765567 C\n0.234433 0.602153 0.374883 C\n0.765567 0.602153 0.625117 C\n0.625117 0.234433 0.397847 C\n0.625117 0.765567 0.602153 C\n0.062820 0.202236 0.226652 C\n0.562820 0.273348 0.702236 C\n0.562820 0.726652 0.297764 C\n0.726652 0.702236 0.437180 C\n0.273348 0.702236 0.562820 C\n0.297764 0.562820 0.726652 C\n0.702236 0.437180 0.726652 C\n0.226652 0.062820 0.202236 C\n0.202236 0.226652 0.062820 C\n0.797764 0.773348 0.062820 C\n0.226652 0.937180 0.797764 C\n0.797764 0.226652 0.937180 C\n0.773348 0.937180 0.202236 C\n0.773348 0.062820 0.797764 C\n0.202236 0.773348 0.937180 C\n0.062820 0.797764 0.773348 C\n0.937180 0.202236 0.773348 C\n0.937180 0.797764 0.226652 C\n0.702236 0.562820 0.273348 C\n0.297764 0.437180 0.273348 C\n0.726652 0.297764 0.562820 C\n0.273348 0.297764 0.437180 C\n0.437180 0.726652 0.702236 C\n0.437180 0.273348 0.297764 C\n0.937180 0.797764 0.773348 C\n0.437180 0.726652 0.297764 C\n0.437180 0.273348 0.702236 C\n0.273348 0.297764 0.562820 C\n0.726652 0.297764 0.437180 C\n0.702236 0.437180 0.273348 C\n0.297764 0.562820 0.273348 C\n0.773348 0.937180 0.797764 C\n0.797764 0.773348 0.937180 C\n0.202236 0.226652 0.937180 C\n0.773348 0.062820 0.202236 C\n0.202236 0.773348 0.062820 C\n0.226652 0.062820 0.797764 C\n0.226652 0.937180 0.202236 C\n0.797764 0.226652 0.062820 C\n0.937180 0.202236 0.226652 C\n0.062820 0.797764 0.226652 C\n0.062820 0.202236 0.773348 C\n0.297764 0.437180 0.726652 C\n0.702236 0.562820 0.726652 C\n0.273348 0.702236 0.437180 C\n0.726652 0.702236 0.562820 C\n0.562820 0.273348 0.297764 C\n0.562820 0.726652 0.702236 C\n",
"nsites": 126,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 2.48925556501339,
"density_atomic": 0.08338262480403257,
"volume": 1511.10618424555,
"volume_molar": 7.222296940343806,
"formula_full": "Ba6 C120",
"formula_reduced": "BaC20",
"formula_anonymous": "AB20",
"energy": -1089.56785488,
"energy_per_atom": -8.647363927619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.56785488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.662000Z",
"spacegroup": 223
},
{
"id": "mp-680711",
"created_at": "2022-09-04T14:42:14.178713Z",
"structure_string": "Ca32 Te40 O112\n1.0\n11.069373 0.000000 0.000000\n0.000000 15.979045 0.000000\n0.000000 0.000000 16.756910\nCa Te O\n32 40 112\ndirect\n0.381074 0.737692 0.318600 Ca\n0.885663 0.089608 0.012457 Ca\n0.385663 0.910392 0.487543 Ca\n0.614337 0.089608 0.512457 Ca\n0.118926 0.737692 0.818600 Ca\n0.123029 0.264472 0.009744 Ca\n0.876971 0.735528 0.990256 Ca\n0.884039 0.256178 0.854632 Ca\n0.618926 0.762308 0.818600 Ca\n0.114337 0.410392 0.512457 Ca\n0.623029 0.735528 0.490256 Ca\n0.115961 0.743822 0.145368 Ca\n0.118926 0.237692 0.681400 Ca\n0.384039 0.743822 0.645368 Ca\n0.884039 0.756178 0.645368 Ca\n0.376971 0.764472 0.990256 Ca\n0.115961 0.243822 0.354632 Ca\n0.384039 0.243822 0.854632 Ca\n0.385663 0.410392 0.012457 Ca\n0.614337 0.589608 0.987543 Ca\n0.123029 0.764472 0.490256 Ca\n0.615961 0.256178 0.354632 Ca\n0.376971 0.264472 0.509744 Ca\n0.381074 0.237692 0.181400 Ca\n0.876971 0.235528 0.509744 Ca\n0.885663 0.589608 0.487543 Ca\n0.881074 0.762308 0.318600 Ca\n0.618926 0.262308 0.681400 Ca\n0.114337 0.910392 0.987543 Ca\n0.623029 0.235528 0.009744 Ca\n0.615961 0.756178 0.145368 Ca\n0.881074 0.262308 0.181400 Ca\n0.112491 0.592243 0.653573 Te\n0.872489 0.085377 0.346578 Te\n0.602303 0.409733 0.159280 Te\n0.897697 0.909733 0.840720 Te\n0.135699 0.407391 0.175445 Te\n0.627511 0.085377 0.846578 Te\n0.135699 0.907391 0.324555 Te\n0.626125 0.397855 0.512976 Te\n0.397697 0.090267 0.659280 Te\n0.127511 0.414623 0.846578 Te\n0.373875 0.602145 0.487024 Te\n0.864301 0.092609 0.675445 Te\n0.626125 0.897855 0.987024 Te\n0.127511 0.914623 0.653422 Te\n0.887509 0.907757 0.153573 Te\n0.635699 0.592609 0.324555 Te\n0.126125 0.102145 0.512976 Te\n0.897697 0.409733 0.659280 Te\n0.887509 0.407757 0.346427 Te\n0.612491 0.407757 0.846427 Te\n0.112491 0.092243 0.846427 Te\n0.372489 0.414623 0.346578 Te\n0.872489 0.585377 0.153422 Te\n0.635699 0.092609 0.175445 Te\n0.373875 0.102145 0.012976 Te\n0.627511 0.585377 0.653422 Te\n0.873875 0.397855 0.012976 Te\n0.397697 0.590267 0.840720 Te\n0.126125 0.602145 0.987024 Te\n0.364301 0.907391 0.824555 Te\n0.387509 0.592243 0.153573 Te\n0.102303 0.090267 0.159280 Te\n0.372489 0.914623 0.153422 Te\n0.602303 0.909733 0.340720 Te\n0.387509 0.092243 0.346427 Te\n0.612491 0.907757 0.653573 Te\n0.102303 0.590267 0.340720 Te\n0.364301 0.407391 0.675445 Te\n0.864301 0.592609 0.824555 Te\n0.873875 0.897855 0.487024 Te\n0.030853 0.165801 0.920149 O\n0.255288 0.841373 0.886416 O\n0.277929 0.169716 0.299052 O\n0.557396 0.988940 0.419431 O\n0.722071 0.330284 0.799052 O\n0.939385 0.170096 0.282152 O\n0.255288 0.341373 0.613584 O\n0.969147 0.334199 0.420149 O\n0.741521 0.877441 0.876479 O\n0.494755 0.630733 0.571710 O\n0.930604 0.178558 0.740008 O\n0.755288 0.158627 0.613584 O\n0.430604 0.321442 0.740008 O\n0.469147 0.665801 0.079851 O\n0.750767 0.051974 0.759225 O\n0.215504 0.533628 0.581122 O\n0.060615 0.829904 0.717848 O\n0.514871 0.324533 0.104852 O\n0.005245 0.130733 0.428290 O\n0.222071 0.169716 0.799052 O\n0.190959 0.707102 0.014488 O\n0.442604 0.511060 0.919431 O\n0.439385 0.829904 0.217848 O\n0.485129 0.175467 0.604852 O\n0.994755 0.869267 0.571710 O\n0.939385 0.670096 0.217848 O\n0.277929 0.669716 0.200948 O\n0.284496 0.533628 0.081122 O\n0.241609 0.856275 0.588459 O\n0.258391 0.856275 0.088459 O\n0.309041 0.207102 0.985512 O\n0.060615 0.329904 0.782152 O\n0.241609 0.356275 0.911541 O\n0.784496 0.466372 0.418878 O\n0.250767 0.948026 0.740775 O\n0.258479 0.122559 0.123521 O\n0.485129 0.675467 0.895148 O\n0.057396 0.511060 0.419431 O\n0.258479 0.622559 0.376479 O\n0.250767 0.448026 0.759225 O\n0.244712 0.341373 0.113584 O\n0.560615 0.670096 0.717848 O\n0.809041 0.792898 0.514488 O\n0.755288 0.658627 0.886416 O\n0.942604 0.488940 0.580569 O\n0.009054 0.647222 0.912141 O\n0.244712 0.841373 0.386416 O\n0.241521 0.622559 0.876479 O\n0.784496 0.966372 0.081122 O\n0.490946 0.647222 0.412141 O\n0.777929 0.830284 0.200948 O\n0.014871 0.675467 0.395148 O\n0.249233 0.948026 0.240775 O\n0.430604 0.821442 0.759992 O\n0.442604 0.011060 0.580569 O\n0.069396 0.821442 0.259992 O\n0.715504 0.966372 0.581122 O\n0.494755 0.130733 0.928290 O\n0.469147 0.165801 0.420149 O\n0.994755 0.369267 0.928290 O\n0.942604 0.988940 0.919431 O\n0.241521 0.122559 0.623521 O\n0.758391 0.143725 0.411541 O\n0.509054 0.352778 0.587859 O\n0.509054 0.852778 0.912141 O\n0.014871 0.175467 0.104852 O\n0.690959 0.292898 0.485512 O\n0.744712 0.658627 0.386416 O\n0.284496 0.033628 0.418878 O\n0.569396 0.678558 0.259992 O\n0.758479 0.877441 0.376479 O\n0.990946 0.352778 0.087859 O\n0.258391 0.356275 0.411541 O\n0.030853 0.665801 0.579851 O\n0.490946 0.147222 0.087859 O\n0.249233 0.448026 0.259225 O\n0.309041 0.707102 0.514488 O\n0.749233 0.051974 0.259225 O\n0.005245 0.630733 0.071710 O\n0.215504 0.033628 0.918878 O\n0.969147 0.834199 0.079851 O\n0.569396 0.178558 0.240008 O\n0.505245 0.869267 0.071710 O\n0.930604 0.678558 0.759992 O\n0.741521 0.377441 0.623521 O\n0.505245 0.369267 0.428290 O\n0.777929 0.330284 0.299052 O\n0.514871 0.824533 0.395148 O\n0.985129 0.824533 0.895148 O\n0.560615 0.170096 0.782152 O\n0.990946 0.852778 0.412141 O\n0.758391 0.643725 0.088459 O\n0.750767 0.551974 0.740775 O\n0.557396 0.488940 0.080569 O\n0.057396 0.011060 0.080569 O\n0.690959 0.792898 0.014488 O\n0.190959 0.207102 0.485512 O\n0.530853 0.334199 0.920149 O\n0.722071 0.830284 0.700948 O\n0.741609 0.643725 0.588459 O\n0.744712 0.158627 0.113584 O\n0.222071 0.669716 0.700948 O\n0.758479 0.377441 0.123521 O\n0.749233 0.551974 0.240775 O\n0.715504 0.466372 0.918878 O\n0.530853 0.834199 0.579851 O\n0.809041 0.292898 0.985512 O\n0.985129 0.324533 0.604852 O\n0.439385 0.329904 0.282152 O\n0.009054 0.147222 0.587859 O\n0.069396 0.321442 0.240008 O\n0.741609 0.143725 0.911541 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 4.581958968512729,
"density_atomic": 0.062079762128653834,
"volume": 2963.9288826313345,
"volume_molar": 9.70065050751925,
"formula_full": "Ca32 Te40 O112",
"formula_reduced": "Ca4Te5O14",
"formula_anonymous": "A4B5C14",
"energy": -1166.82071538,
"energy_per_atom": -6.341416931413043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.87671538,
"band_gap": 2.7,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.255000Z",
"spacegroup": 61
},
{
"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-1204473",
"created_at": "2022-09-04T14:43:21.877102Z",
"structure_string": "Li12 V20 H64 O88\n1.0\n0.000000 0.000000 -9.394305\n-0.000000 -10.502420 0.000000\n-17.855849 0.000000 0.000000\nLi V H O\n12 20 64 88\ndirect\n-0.000000 0.597002 0.766059 Li\n-0.000000 0.402998 0.233941 Li\n0.500000 0.902998 0.266059 Li\n0.500000 0.097002 0.733941 Li\n-0.000000 0.278900 0.696466 Li\n-0.000000 0.721100 0.303534 Li\n0.500000 0.221100 0.196466 Li\n0.500000 0.778900 0.803534 Li\n-0.000000 0.105289 0.564527 Li\n-0.000000 0.894711 0.435473 Li\n0.500000 0.394711 0.064527 Li\n0.500000 0.605289 0.935473 Li\n0.834005 0.161910 0.853392 V\n0.834005 0.838090 0.146608 V\n0.665995 0.338090 0.353392 V\n0.665995 0.661910 0.646608 V\n0.165995 0.838090 0.146608 V\n0.165995 0.161910 0.853392 V\n0.334005 0.661910 0.646608 V\n0.334005 0.338090 0.353392 V\n-0.000000 0.901684 0.858029 V\n-0.000000 0.098316 0.141971 V\n0.500000 0.598316 0.358029 V\n0.500000 0.401684 0.641971 V\n0.824236 0.000000 0.000000 V\n0.675764 0.500000 0.500000 V\n0.175764 0.000000 -0.000000 V\n0.324236 0.500000 0.500000 V\n-0.000000 0.736004 0.005025 V\n-0.000000 0.263996 0.994975 V\n0.500000 0.763996 0.505025 V\n0.500000 0.236004 0.494975 V\n0.840455 0.441748 0.846559 H\n0.840455 0.558252 0.153441 H\n0.659545 0.058252 0.346559 H\n0.659545 0.941748 0.653441 H\n0.159545 0.558252 0.153441 H\n0.159545 0.441748 0.846559 H\n0.340455 0.941748 0.653441 H\n0.340455 0.058252 0.346559 H\n0.763380 0.477696 0.770083 H\n0.763380 0.522304 0.229917 H\n0.736620 0.022304 0.270083 H\n0.736620 0.977696 0.729917 H\n0.236620 0.522304 0.229917 H\n0.236620 0.477696 0.770083 H\n0.263380 0.977696 0.729917 H\n0.263380 0.022304 0.270083 H\n0.917182 0.494704 0.637044 H\n0.917182 0.505296 0.362956 H\n0.582818 0.005296 0.137044 H\n0.582818 0.994704 0.862956 H\n0.082818 0.505296 0.362956 H\n0.082818 0.494704 0.637044 H\n0.417182 0.994704 0.862956 H\n0.417182 0.005296 0.137044 H\n0.783216 0.138334 0.654075 H\n0.783216 0.861666 0.345925 H\n0.716784 0.361666 0.154075 H\n0.716784 0.638334 0.845925 H\n0.216784 0.861666 0.345925 H\n0.216784 0.138334 0.654075 H\n0.283216 0.638334 0.845925 H\n0.283216 0.361666 0.154075 H\n0.776983 0.264183 0.607027 H\n0.776983 0.735817 0.392973 H\n0.723017 0.235817 0.107027 H\n0.723017 0.764183 0.892973 H\n0.223017 0.735817 0.392973 H\n0.223017 0.264183 0.607027 H\n0.276983 0.764183 0.892973 H\n0.276983 0.235817 0.107027 H\n0.917410 0.296807 0.464655 H\n0.917410 0.703193 0.535345 H\n0.582590 0.203193 0.964655 H\n0.582590 0.796807 0.035345 H\n0.082590 0.703193 0.535345 H\n0.082590 0.296807 0.464655 H\n0.417410 0.796807 0.035345 H\n0.417410 0.203193 0.964655 H\n-0.000000 0.942708 0.693570 H\n-0.000000 0.057292 0.306430 H\n0.500000 0.557292 0.193570 H\n0.500000 0.442708 0.806430 H\n-0.000000 0.875099 0.614600 H\n-0.000000 0.124901 0.385400 H\n0.500000 0.624901 0.114600 H\n0.500000 0.375099 0.885400 H\n0.772807 0.060079 0.474327 H\n0.772807 0.939921 0.525673 H\n0.727193 0.439921 0.974327 H\n0.727193 0.560079 0.025673 H\n0.227193 0.939921 0.525673 H\n0.227193 0.060079 0.474327 H\n0.272807 0.560079 0.025673 H\n0.272807 0.439921 0.974327 H\n-0.000000 0.212763 0.803875 O\n-0.000000 0.787237 0.196125 O\n0.500000 0.287237 0.303875 O\n0.500000 0.712763 0.696125 O\n0.855244 0.291643 0.926297 O\n0.855244 0.708357 0.073703 O\n0.644756 0.208357 0.426297 O\n0.644756 0.791643 0.573703 O\n0.144756 0.708357 0.073703 O\n0.144756 0.291643 0.926297 O\n0.355244 0.791643 0.573703 O\n0.355244 0.208357 0.426297 O\n0.704584 0.215548 0.802076 O\n0.704584 0.784452 0.197924 O\n0.795416 0.284452 0.302076 O\n0.795416 0.715548 0.697924 O\n0.295416 0.784452 0.197924 O\n0.295416 0.215548 0.802076 O\n0.204584 0.715548 0.697924 O\n0.204584 0.284452 0.302076 O\n0.854952 0.993311 0.815110 O\n0.854952 0.006689 0.184891 O\n0.645048 0.506689 0.315109 O\n0.645048 0.493311 0.684890 O\n0.145048 0.006689 0.184891 O\n0.145048 0.993311 0.815110 O\n0.354952 0.493311 0.684890 O\n0.354952 0.506689 0.315109 O\n-0.000000 0.067689 0.937075 O\n-0.000000 0.932311 0.062925 O\n0.500000 0.432311 0.437075 O\n0.500000 0.567689 0.562925 O\n-0.000000 0.767872 0.811641 O\n-0.000000 0.232128 0.188359 O\n0.500000 0.732128 0.311641 O\n0.500000 0.267872 0.688359 O\n0.865862 0.849390 0.943605 O\n0.865862 0.150610 0.056395 O\n0.634138 0.650610 0.443605 O\n0.634138 0.349390 0.556395 O\n0.134138 0.150610 0.056395 O\n0.134138 0.849390 0.943605 O\n0.365862 0.349390 0.556395 O\n0.365862 0.650610 0.443605 O\n0.713338 0.928217 0.066226 O\n0.713338 0.071783 0.933774 O\n0.786662 0.571783 0.566226 O\n0.786662 0.428217 0.433774 O\n0.286662 0.071783 0.933774 O\n0.286662 0.928217 0.066226 O\n0.213338 0.428217 0.433774 O\n0.213338 0.571783 0.566226 O\n-0.000000 0.610514 0.951979 O\n-0.000000 0.389486 0.048021 O\n0.500000 0.889486 0.451979 O\n0.500000 0.110514 0.548021 O\n0.828073 0.509763 0.809503 O\n0.828073 0.490237 0.190497 O\n0.671927 0.990237 0.309503 O\n0.671927 0.009763 0.690497 O\n0.171927 0.490237 0.190497 O\n0.171927 0.509763 0.809503 O\n0.328073 0.009763 0.690497 O\n0.328073 0.990237 0.309503 O\n-0.000000 0.470474 0.667932 O\n-0.000000 0.529526 0.332068 O\n0.500000 0.029526 0.167932 O\n0.500000 0.970474 0.832068 O\n0.844039 0.207585 0.633718 O\n0.844039 0.792415 0.366282 O\n0.655961 0.292415 0.133718 O\n0.655961 0.707585 0.866282 O\n0.155961 0.792415 0.366282 O\n0.155961 0.207585 0.633718 O\n0.344039 0.707585 0.866282 O\n0.344039 0.292415 0.133718 O\n-0.000000 0.240521 0.472323 O\n-0.000000 0.759479 0.527677 O\n0.500000 0.259479 0.972323 O\n0.500000 0.740521 0.027677 O\n-0.000000 0.958395 0.639743 O\n-0.000000 0.041605 0.360257 O\n0.500000 0.541605 0.139743 O\n0.500000 0.458395 0.860257 O\n0.836174 0.000000 0.500000 O\n0.663826 0.500000 0.000000 O\n0.163826 0.000000 0.500000 O\n0.336174 0.500000 -0.000000 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Li",
"V",
"H",
"O"
],
"chemical_system": "H-Li-O-V",
"density": 2.426724644271436,
"density_atomic": 0.10444394808726756,
"volume": 1761.710499934949,
"volume_molar": 5.765906852705562,
"formula_full": "Li12 V20 H64 O88",
"formula_reduced": "Li3V5(H8O11)2",
"formula_anonymous": "A3B5C16D22",
"energy": -1185.52096338,
"energy_per_atom": -6.44304871402174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.06496338,
"band_gap": 2.4545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.397000Z",
"spacegroup": 58
},
{
"id": "mp-639512",
"created_at": "2022-09-04T14:40:21.626101Z",
"structure_string": "Si46 O92\n1.0\n13.774841 0.000000 0.000000\n0.000000 13.774841 0.000000\n0.000000 0.000000 13.774841\nSi O\n46 92\ndirect\n0.000000 0.309838 0.112975 Si\n0.500000 0.387025 0.809838 Si\n0.500000 0.612975 0.190162 Si\n0.612975 0.809838 0.500000 Si\n0.387025 0.809838 0.500000 Si\n0.190162 0.500000 0.612975 Si\n0.809838 0.500000 0.612975 Si\n0.112975 0.000000 0.309838 Si\n0.309838 0.112975 0.000000 Si\n0.690162 0.887025 0.000000 Si\n0.112975 0.000000 0.690162 Si\n0.690162 0.112975 0.000000 Si\n0.887025 0.000000 0.309838 Si\n0.887025 0.000000 0.690162 Si\n0.309838 0.887025 0.000000 Si\n0.000000 0.690162 0.887025 Si\n0.000000 0.309838 0.887025 Si\n0.000000 0.690162 0.112975 Si\n0.809838 0.500000 0.387025 Si\n0.190162 0.500000 0.387025 Si\n0.612975 0.190162 0.500000 Si\n0.387025 0.190162 0.500000 Si\n0.500000 0.612975 0.809838 Si\n0.500000 0.387025 0.190162 Si\n0.182161 0.182161 0.182161 Si\n0.682161 0.317839 0.682161 Si\n0.682161 0.682161 0.317839 Si\n0.317839 0.682161 0.682161 Si\n0.817839 0.817839 0.182161 Si\n0.182161 0.817839 0.817839 Si\n0.817839 0.182161 0.817839 Si\n0.317839 0.317839 0.317839 Si\n0.817839 0.817839 0.817839 Si\n0.317839 0.682161 0.317839 Si\n0.317839 0.317839 0.682161 Si\n0.682161 0.317839 0.317839 Si\n0.182161 0.182161 0.817839 Si\n0.817839 0.182161 0.182161 Si\n0.182161 0.817839 0.182161 Si\n0.682161 0.682161 0.682161 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.344288 0.000000 O\n0.500000 0.500000 0.844288 O\n0.500000 0.500000 0.155712 O\n0.500000 0.844288 0.500000 O\n0.155712 0.500000 0.500000 O\n0.844288 0.500000 0.500000 O\n0.000000 0.000000 0.344288 O\n0.344288 0.000000 0.000000 O\n0.655712 0.000000 0.000000 O\n0.000000 0.000000 0.655712 O\n0.000000 0.655712 0.000000 O\n0.500000 0.155712 0.500000 O\n0.096370 0.246225 0.134184 O\n0.596370 0.365816 0.746225 O\n0.596370 0.634184 0.253775 O\n0.634184 0.746225 0.403630 O\n0.365816 0.746225 0.596370 O\n0.253775 0.596370 0.634184 O\n0.746225 0.403630 0.634184 O\n0.134184 0.096370 0.246225 O\n0.246225 0.134184 0.096370 O\n0.753775 0.865816 0.096370 O\n0.134184 0.903630 0.753775 O\n0.753775 0.134184 0.903630 O\n0.865816 0.903630 0.246225 O\n0.865816 0.096370 0.753775 O\n0.246225 0.865816 0.903630 O\n0.096370 0.753775 0.865816 O\n0.903630 0.246225 0.865816 O\n0.903630 0.753775 0.134184 O\n0.746225 0.596370 0.365816 O\n0.253775 0.403630 0.365816 O\n0.634184 0.253775 0.596370 O\n0.365816 0.253775 0.403630 O\n0.403630 0.634184 0.746225 O\n0.403630 0.365816 0.253775 O\n0.903630 0.753775 0.865816 O\n0.403630 0.634184 0.253775 O\n0.403630 0.365816 0.746225 O\n0.365816 0.253775 0.596370 O\n0.634184 0.253775 0.403630 O\n0.746225 0.403630 0.365816 O\n0.253775 0.596370 0.365816 O\n0.865816 0.903630 0.753775 O\n0.753775 0.865816 0.903630 O\n0.246225 0.134184 0.903630 O\n0.865816 0.096370 0.246225 O\n0.246225 0.865816 0.096370 O\n0.134184 0.096370 0.753775 O\n0.134184 0.903630 0.246225 O\n0.753775 0.134184 0.096370 O\n0.903630 0.246225 0.134184 O\n0.096370 0.753775 0.134184 O\n0.096370 0.246225 0.865816 O\n0.253775 0.403630 0.634184 O\n0.746225 0.596370 0.634184 O\n0.365816 0.746225 0.403630 O\n0.634184 0.746225 0.596370 O\n0.596370 0.365816 0.253775 O\n0.596370 0.634184 0.746225 O\n0.000000 0.404444 0.182168 O\n0.500000 0.317832 0.904444 O\n0.500000 0.682168 0.095556 O\n0.682168 0.904444 0.500000 O\n0.317832 0.904444 0.500000 O\n0.095556 0.500000 0.682168 O\n0.904444 0.500000 0.682168 O\n0.182168 0.000000 0.404444 O\n0.404444 0.182168 0.000000 O\n0.595556 0.817832 0.000000 O\n0.182168 0.000000 0.595556 O\n0.595556 0.182168 0.000000 O\n0.817832 0.000000 0.404444 O\n0.817832 0.000000 0.595556 O\n0.404444 0.817832 0.000000 O\n0.000000 0.595556 0.817832 O\n0.000000 0.404444 0.817832 O\n0.000000 0.595556 0.182168 O\n0.904444 0.500000 0.317832 O\n0.095556 0.500000 0.317832 O\n0.682168 0.095556 0.500000 O\n0.317832 0.095556 0.500000 O\n0.500000 0.682168 0.904444 O\n0.500000 0.317832 0.095556 O\n0.250000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.750000 0.250000 0.250000 O\n",
"nsites": 138,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.75593385098619,
"density_atomic": 0.052798222594964146,
"volume": 2613.7243493716082,
"volume_molar": 11.405953579532785,
"formula_full": "Si46 O92",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1154.3279149999998,
"energy_per_atom": -8.364695036231883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.123915,
"band_gap": 5.6163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.244000Z",
"spacegroup": 223
}
]
}