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=is_theoretical&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=33",
"results": [
{
"id": "mp-21259",
"created_at": "2022-09-04T14:41:24.940670Z",
"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.123497 5.123497\n5.123497 0.000000 5.123497\n5.123497 5.123497 0.000000\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182268 0.182268 0.817732 C\n0.817732 0.817732 0.182268 C\n0.817732 0.182268 0.817732 C\n0.182268 0.817732 0.817732 C\n0.182268 0.817732 0.182268 C\n0.817732 0.182268 0.182268 C\n0.297430 0.702570 0.702570 N\n0.702570 0.297430 0.702570 N\n0.702570 0.702570 0.297430 N\n0.297430 0.297430 0.702570 N\n0.297430 0.702570 0.297430 N\n0.702570 0.297430 0.297430 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Na",
"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-N-Na",
"density": 1.9845715676067528,
"density_atomic": 0.0594826801048257,
"volume": 268.98586230148624,
"volume_molar": 10.12419203268455,
"formula_full": "Na2 Fe1 Cu1 C6 N6",
"formula_reduced": "Na2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -119.91342169,
"energy_per_atom": -7.494588855625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.74742169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9856732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.451000Z",
"spacegroup": 225
},
{
"id": "mp-1203491",
"created_at": "2022-09-04T14:41:24.945653Z",
"structure_string": "Ho12 In4 S24\n1.0\n3.858015 0.000000 0.000000\n0.000000 13.395730 0.000000\n0.000000 0.000000 16.547858\nHo In S\n12 4 24\ndirect\n0.254122 0.036334 0.776792 Ho\n0.254122 0.963666 0.223208 Ho\n0.745878 0.463666 0.276792 Ho\n0.745878 0.536334 0.723208 Ho\n0.263429 0.246642 0.610755 Ho\n0.263429 0.753358 0.389245 Ho\n0.736571 0.253358 0.110755 Ho\n0.736571 0.746642 0.889245 Ho\n0.747139 0.309646 0.856132 Ho\n0.747139 0.690354 0.143868 Ho\n0.252861 0.190354 0.356132 Ho\n0.252861 0.809646 0.643868 Ho\n0.751582 0.000000 0.500000 In\n0.248418 0.500000 0.000000 In\n0.397230 0.500000 0.500000 In\n0.602770 0.000000 0.000000 In\n0.769858 0.396413 0.593803 S\n0.769858 0.603587 0.406197 S\n0.230142 0.103587 0.093803 S\n0.230142 0.896413 0.906197 S\n0.246416 0.307039 0.980579 S\n0.246416 0.692961 0.019421 S\n0.753584 0.192961 0.480579 S\n0.753584 0.807039 0.519421 S\n0.752370 0.108148 0.884624 S\n0.752370 0.891852 0.115376 S\n0.247630 0.391852 0.384624 S\n0.247630 0.608148 0.615376 S\n0.758975 0.179058 0.717103 S\n0.758975 0.820942 0.282897 S\n0.241025 0.320942 0.217103 S\n0.241025 0.679058 0.782897 S\n0.248762 0.384789 0.756128 S\n0.248762 0.615211 0.243872 S\n0.751238 0.115211 0.256128 S\n0.751238 0.884789 0.743872 S\n0.252891 0.020647 0.606299 S\n0.252891 0.979353 0.393701 S\n0.747109 0.479353 0.106299 S\n0.747109 0.520647 0.893701 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ho",
"In",
"S"
],
"chemical_system": "Ho-In-S",
"density": 6.22889214641474,
"density_atomic": 0.04677221189604932,
"volume": 855.2086458707474,
"volume_molar": 12.875467111506586,
"formula_full": "Ho12 In4 S24",
"formula_reduced": "Ho3InS6",
"formula_anonymous": "AB3C6",
"energy": -244.07656606,
"energy_per_atom": -6.1019141515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.00456606,
"band_gap": 1.0963000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.009000Z",
"spacegroup": 18
},
{
"id": "mp-556411",
"created_at": "2022-09-04T14:41:24.357375Z",
"structure_string": "Ca1 Bi2 C2 O8\n1.0\n-1.690441 2.297925 11.107143\n1.690441 -2.297925 11.107143\n1.690441 2.297925 -11.107143\nCa Bi C O\n1 2 2 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.309207 0.309207 0.000000 Bi\n0.690793 0.690793 0.000000 Bi\n0.908530 0.908530 0.000000 C\n0.091470 0.091470 0.000000 C\n0.753790 0.253790 0.500000 O\n0.180027 0.936210 0.243817 O\n0.151101 0.151101 0.000000 O\n0.307608 0.063790 0.243817 O\n0.692392 0.936210 0.756183 O\n0.819973 0.063790 0.756183 O\n0.246210 0.746210 0.500000 O\n0.848899 0.848899 0.000000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Ca-O",
"density": 5.869757386172162,
"density_atomic": 0.0753260388883245,
"volume": 172.58308271424312,
"volume_molar": 7.994766283845345,
"formula_full": "Ca1 Bi2 C2 O8",
"formula_reduced": "CaBi2(CO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -93.16412733,
"energy_per_atom": -7.166471333076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.66812733,
"band_gap": 1.0618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.822000Z",
"spacegroup": 71
},
{
"id": "mp-18240",
"created_at": "2022-09-04T14:41:24.077266Z",
"structure_string": "Tl4 Cu4 Sn2 S8\n1.0\n-2.659286 5.822627 6.848366\n2.659286 -5.822627 6.848366\n2.659286 5.822627 -6.848366\nTl Cu Sn S\n4 4 2 8\ndirect\n0.379581 0.736739 0.116320 Tl\n0.120419 0.236739 0.357159 Tl\n0.620419 0.263261 0.883680 Tl\n0.879581 0.763261 0.642841 Tl\n0.976207 0.750000 0.226207 Cu\n0.476207 0.250000 0.226207 Cu\n0.023793 0.250000 0.773793 Cu\n0.523793 0.750000 0.773793 Cu\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.486702 0.622957 0.399176 S\n0.013298 0.412474 0.136255 S\n0.276219 0.877043 0.863745 S\n0.223781 0.087526 0.600824 S\n0.723781 0.122957 0.136255 S\n0.986702 0.587526 0.863745 S\n0.513298 0.377043 0.600824 S\n0.776219 0.912474 0.399176 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Tl",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-S-Sn-Tl",
"density": 6.129355431106988,
"density_atomic": 0.042436693125746085,
"volume": 424.161231099308,
"volume_molar": 14.190881325638456,
"formula_full": "Tl4 Cu4 Sn2 S8",
"formula_reduced": "Tl2Cu2SnS4",
"formula_anonymous": "AB2C2D4",
"energy": -76.58889876,
"energy_per_atom": -4.2549388200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.56489876,
"band_gap": 0.2195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.388000Z",
"spacegroup": 72
},
{
"id": "mp-3996",
"created_at": "2022-09-04T14:41:24.365394Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.555987 -4.427099 0.000000\n2.555987 4.427099 0.000000\n0.000000 0.000000 11.645066\nGa As O\n3 3 12\ndirect\n0.454849 0.000000 0.333333 Ga\n0.000000 0.454849 0.666667 Ga\n0.545151 0.545151 0.000000 Ga\n0.454056 0.000000 0.833333 As\n0.000000 0.454056 0.166667 As\n0.545944 0.545944 0.500000 As\n0.292478 0.399404 0.127095 O\n0.600596 0.893074 0.460428 O\n0.106926 0.707522 0.793762 O\n0.893074 0.600596 0.539572 O\n0.707522 0.106926 0.206238 O\n0.399404 0.292478 0.872905 O\n0.397022 0.311453 0.383207 O\n0.688547 0.085569 0.716540 O\n0.914431 0.602978 0.049874 O\n0.085569 0.688547 0.283460 O\n0.602978 0.914431 0.950126 O\n0.311453 0.397022 0.616793 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ga",
"As",
"O"
],
"chemical_system": "As-Ga-O",
"density": 3.9438708179884796,
"density_atomic": 0.06830031090562881,
"volume": 263.5419921421847,
"volume_molar": 8.817149849172502,
"formula_full": "Ga3 As3 O12",
"formula_reduced": "GaAsO4",
"formula_anonymous": "ABC4",
"energy": -117.37761480999998,
"energy_per_atom": -6.520978600555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.13361481,
"band_gap": 3.0694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.226000Z",
"spacegroup": 152
},
{
"id": "mp-1203711",
"created_at": "2022-09-04T14:41:28.758768Z",
"structure_string": "Tb12 H88 N16 O102\n1.0\n11.617810 0.000000 0.000000\n-4.526659 10.897467 0.000000\n-0.175735 -0.461013 16.744850\nTb H N O\n12 88 16 102\ndirect\n0.800974 0.977081 0.067677 Tb\n0.199026 0.022919 0.932323 Tb\n0.877762 0.896067 0.877468 Tb\n0.122238 0.103933 0.122532 Tb\n0.982015 0.794380 0.049576 Tb\n0.017985 0.205620 0.950424 Tb\n0.292800 0.984910 0.551053 Tb\n0.707200 0.015090 0.448947 Tb\n0.392772 0.874600 0.377626 Tb\n0.607228 0.125400 0.622374 Tb\n0.476188 0.806097 0.568332 Tb\n0.523812 0.193903 0.431668 Tb\n0.724093 0.725185 0.996360 H\n0.275907 0.274815 0.003640 H\n0.745198 0.063331 0.916008 H\n0.254802 0.936669 0.083992 H\n0.045072 0.766652 0.876401 H\n0.954928 0.233348 0.123599 H\n0.923357 0.892272 0.199793 H\n0.076643 0.107728 0.800207 H\n0.676379 0.832898 0.210898 H\n0.323621 0.167102 0.789102 H\n0.593385 0.746111 0.140409 H\n0.406615 0.253889 0.859591 H\n0.512246 0.875168 0.041719 H\n0.487754 0.124832 0.958281 H\n0.575741 0.866776 0.957236 H\n0.424259 0.133224 0.042764 H\n0.625272 0.875188 0.813374 H\n0.374728 0.124812 0.186626 H\n0.590990 0.742049 0.848153 H\n0.409010 0.257951 0.151847 H\n0.802952 0.621006 0.874074 H\n0.197048 0.378994 0.125926 H\n0.743541 0.646014 0.790509 H\n0.256459 0.353986 0.209491 H\n0.822713 0.527612 0.001584 H\n0.177287 0.472388 0.998416 H\n0.944633 0.571376 0.947392 H\n0.055367 0.428624 0.052608 H\n0.762338 0.687843 0.154689 H\n0.237662 0.312157 0.845311 H\n0.821453 0.584819 0.158112 H\n0.178547 0.415181 0.841888 H\n0.513818 0.520811 0.868654 H\n0.486182 0.479189 0.131346 H\n0.432900 0.551657 0.805281 H\n0.567100 0.448343 0.194719 H\n0.407611 0.618137 0.059153 H\n0.592389 0.381863 0.940847 H\n0.396287 0.633320 0.150969 H\n0.603713 0.366680 0.849031 H\n0.701803 0.327154 0.034548 H\n0.298197 0.672846 0.965452 H\n0.625715 0.401099 0.072959 H\n0.374285 0.598901 0.927041 H\n0.222777 0.725138 0.500339 H\n0.777223 0.274862 0.499661 H\n0.259879 0.040841 0.380736 H\n0.740121 0.959159 0.619264 H\n0.564754 0.745400 0.419524 H\n0.435246 0.254600 0.580476 H\n0.392118 0.932120 0.700193 H\n0.607882 0.067880 0.299807 H\n0.090751 0.841975 0.671723 H\n0.909249 0.158025 0.328277 H\n0.177179 0.767577 0.651810 H\n0.822821 0.232423 0.348190 H\n0.048099 0.930314 0.452106 H\n0.951901 0.069686 0.547894 H\n0.017714 0.813662 0.504416 H\n0.982286 0.186338 0.495584 H\n0.136704 0.768351 0.284863 H\n0.863296 0.231649 0.715137 H\n0.114504 0.801711 0.375184 H\n0.885496 0.198289 0.624816 H\n0.241302 0.593150 0.348170 H\n0.758698 0.406850 0.651830 H\n0.387425 0.625882 0.329157 H\n0.612575 0.374118 0.670843 H\n0.379565 0.519782 0.541838 H\n0.620435 0.480218 0.458162 H\n0.361242 0.587667 0.462290 H\n0.638758 0.412333 0.537710 H\n0.301334 0.692358 0.712096 H\n0.698666 0.307642 0.287904 H\n0.244927 0.601565 0.639110 H\n0.755073 0.398435 0.360890 H\n0.814283 0.692473 0.537858 H\n0.185717 0.307527 0.462142 H\n0.897542 0.626291 0.573465 H\n0.102458 0.373709 0.426535 H\n0.883276 0.593914 0.435348 H\n0.116724 0.406086 0.564652 H\n0.865111 0.590359 0.341957 H\n0.134889 0.409641 0.658043 H\n0.053672 0.427861 0.300155 H\n0.946328 0.572139 0.699845 H\n0.019975 0.508813 0.363125 H\n0.980025 0.491187 0.636875 H\n0.681408 0.132937 0.145396 N\n0.318592 0.867063 0.854604 N\n0.910303 0.908410 0.700628 N\n0.089697 0.091590 0.299372 N\n0.137917 0.686713 0.135052 N\n0.862083 0.313287 0.864948 N\n0.178328 0.128279 0.643797 N\n0.821672 0.871721 0.356203 N\n0.405463 0.898473 0.201542 N\n0.594537 0.101527 0.798458 N\n0.635622 0.691063 0.644074 N\n0.364378 0.308937 0.355926 N\n0.903655 0.417809 0.173368 N\n0.096345 0.582191 0.826632 N\n0.410075 0.413511 0.679373 N\n0.589925 0.586489 0.320627 N\n0.000000 0.000000 0.000000 O\n0.796243 0.802025 0.996951 O\n0.203757 0.197975 0.003049 O\n0.816861 0.047224 0.936144 O\n0.183139 0.952776 0.063856 O\n0.036906 0.829640 0.913124 O\n0.963094 0.170360 0.086876 O\n0.945247 0.925432 0.146536 O\n0.054753 0.074568 0.853464 O\n0.679625 0.803457 0.156051 O\n0.320375 0.196543 0.843949 O\n0.589522 0.884091 0.014985 O\n0.410478 0.115909 0.985015 O\n0.643037 0.831044 0.857630 O\n0.356963 0.168956 0.142370 O\n0.782562 0.680315 0.842360 O\n0.217438 0.319685 0.157640 O\n0.881513 0.597931 0.972323 O\n0.118487 0.402069 0.027677 O\n0.815943 0.653261 0.126865 O\n0.184057 0.346739 0.873135 O\n0.480496 0.584311 0.855570 O\n0.519504 0.415689 0.144430 O\n0.450614 0.618432 0.111559 O\n0.549386 0.381568 0.888441 O\n0.676109 0.396263 0.026243 O\n0.323891 0.603737 0.973757 O\n0.704661 0.146000 0.071195 O\n0.295339 0.854000 0.928805 O\n0.712591 0.053623 0.181688 O\n0.287409 0.946377 0.818312 O\n0.630016 0.193288 0.181848 O\n0.369984 0.806712 0.818152 O\n0.977937 0.866636 0.741680 O\n0.022063 0.133364 0.258320 O\n0.831403 0.939902 0.738475 O\n0.168597 0.060098 0.261525 O\n0.919829 0.917994 0.626883 O\n0.080171 0.082006 0.373117 O\n0.081150 0.744096 0.174809 O\n0.918850 0.255904 0.825191 O\n0.128053 0.686393 0.059015 O\n0.871947 0.313607 0.940985 O\n0.198138 0.634630 0.169611 O\n0.801862 0.365370 0.830389 O\n0.500000 0.000000 0.500000 O\n0.296799 0.800091 0.498694 O\n0.703201 0.199909 0.501306 O\n0.325875 0.033675 0.414333 O\n0.674125 0.966325 0.585667 O\n0.547735 0.817830 0.437146 O\n0.452265 0.182170 0.562854 O\n0.425887 0.950354 0.646696 O\n0.574113 0.049646 0.353304 O\n0.146843 0.829249 0.631885 O\n0.853157 0.170751 0.368115 O\n0.086174 0.877800 0.475771 O\n0.913826 0.122200 0.524229 O\n0.171932 0.782655 0.339690 O\n0.828068 0.217345 0.660310 O\n0.328526 0.646795 0.363644 O\n0.671474 0.353205 0.636356 O\n0.375214 0.595338 0.520707 O\n0.624786 0.404662 0.479293 O\n0.291767 0.689440 0.653907 O\n0.708233 0.310560 0.346093 O\n0.887311 0.672513 0.526726 O\n0.112689 0.327487 0.473274 O\n0.890926 0.550469 0.385044 O\n0.109074 0.449531 0.614956 O\n0.084374 0.475014 0.350386 O\n0.915626 0.524986 0.649614 O\n0.165082 0.111238 0.567917 O\n0.834918 0.888762 0.432083 O\n0.255584 0.090787 0.678421 O\n0.744416 0.909213 0.321579 O\n0.117505 0.177229 0.682384 O\n0.882495 0.822771 0.317616 O\n0.448280 0.829043 0.238595 O\n0.551720 0.170957 0.761405 O\n0.362625 0.964313 0.243796 O\n0.637375 0.035687 0.756204 O\n0.403779 0.901577 0.126895 O\n0.596221 0.098423 0.873105 O\n0.556552 0.723776 0.680920 O\n0.443448 0.276224 0.319080 O\n0.645385 0.708546 0.569064 O\n0.354615 0.291454 0.430936 O\n0.700480 0.643871 0.679570 O\n0.299520 0.356129 0.320430 O\n0.837684 0.463582 0.211790 O\n0.162316 0.536418 0.788210 O\n0.935083 0.451071 0.103040 O\n0.064917 0.548929 0.896960 O\n0.936977 0.337962 0.205723 O\n0.063023 0.662038 0.794277 O\n0.341048 0.458469 0.714385 O\n0.658952 0.541531 0.285615 O\n0.400375 0.394304 0.603649 O\n0.599625 0.605696 0.396351 O\n0.488874 0.386476 0.719232 O\n0.511126 0.613524 0.280768 O\n",
"nsites": 218,
"nelements": 4,
"elements": [
"Tb",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Tb",
"density": 3.01708293435587,
"density_atomic": 0.10283131744691872,
"volume": 2119.976729001173,
"volume_molar": 5.856329481637358,
"formula_full": "Tb12 H88 N16 O102",
"formula_reduced": "Tb6H44N8O51",
"formula_anonymous": "A6B8C44D51",
"energy": -1331.50186681,
"energy_per_atom": -6.1078067284862385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1261.42786681,
"band_gap": 3.0702000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3577836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.698000Z",
"spacegroup": 2
},
{
"id": "mp-567325",
"created_at": "2022-09-04T14:41:28.777335Z",
"structure_string": "Tl8 Cr2 I12\n1.0\n9.329671 0.000000 0.000000\n0.000000 9.329671 0.000000\n0.000000 0.000000 9.941904\nTl Cr I\n8 2 12\ndirect\n0.351287 0.148713 0.250000 Tl\n0.148713 0.648713 0.750000 Tl\n0.648713 0.851287 0.750000 Tl\n0.851287 0.351287 0.750000 Tl\n0.351287 0.148713 0.750000 Tl\n0.148713 0.648713 0.250000 Tl\n0.851287 0.351287 0.250000 Tl\n0.648713 0.851287 0.250000 Tl\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.293589 0.864329 0.500000 I\n0.793589 0.635671 0.000000 I\n0.635671 0.206411 0.000000 I\n0.135671 0.293589 0.500000 I\n0.000000 0.000000 0.224117 I\n0.500000 0.500000 0.275883 I\n0.364329 0.793589 0.000000 I\n0.000000 0.000000 0.775883 I\n0.206411 0.364329 0.000000 I\n0.500000 0.500000 0.724117 I\n0.864329 0.706411 0.500000 I\n0.706411 0.135671 0.500000 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Cr",
"I"
],
"chemical_system": "Cr-I-Tl",
"density": 6.259204577480179,
"density_atomic": 0.025422628860593106,
"volume": 865.3707734411988,
"volume_molar": 23.68811185114986,
"formula_full": "Tl8 Cr2 I12",
"formula_reduced": "Tl4CrI6",
"formula_anonymous": "AB4C6",
"energy": -73.2015129,
"energy_per_atom": -3.3273414954545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.6535129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9964267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.134000Z",
"spacegroup": 128
},
{
"id": "mp-1079679",
"created_at": "2022-09-04T14:41:28.827280Z",
"structure_string": "K4 Cd2 Sn2\n1.0\n4.325542 -5.511216 0.000000\n4.325542 5.511216 0.000000\n0.000000 0.000000 6.571364\nK Cd Sn\n4 2 2\ndirect\n0.018933 0.681017 0.750000 K\n0.318983 0.981067 0.250000 K\n0.682657 0.039811 0.750000 K\n0.960189 0.317343 0.250000 K\n0.492008 0.507992 0.500000 Cd\n0.492008 0.507992 0.000000 Cd\n0.231657 0.236435 0.750000 Sn\n0.763565 0.768343 0.250000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cd",
"Sn"
],
"chemical_system": "Cd-K-Sn",
"density": 3.2787646131034625,
"density_atomic": 0.02553386166948083,
"volume": 313.3094438888554,
"volume_molar": 23.584919656700112,
"formula_full": "K4 Cd2 Sn2",
"formula_reduced": "K2CdSn",
"formula_anonymous": "ABC2",
"energy": -16.06863314,
"energy_per_atom": -2.0085791425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.06863314,
"band_gap": 0.0594999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.692000Z",
"spacegroup": 40
},
{
"id": "mp-1195055",
"created_at": "2022-09-04T14:41:24.987734Z",
"structure_string": "Rb4 Li24 B8 O24 F4\n1.0\n5.173642 0.000000 0.000000\n0.000000 8.548025 0.000000\n0.000000 0.000000 16.271922\nRb Li B O F\n4 24 8 24 4\ndirect\n0.381464 0.375971 0.750000 Rb\n0.118536 0.875971 0.750000 Rb\n0.618536 0.624029 0.250000 Rb\n0.881464 0.124029 0.250000 Rb\n0.880881 0.212482 0.639002 Li\n0.619119 0.712482 0.860998 Li\n0.119119 0.787518 0.139002 Li\n0.380881 0.287518 0.360998 Li\n0.119119 0.787518 0.360998 Li\n0.380881 0.287518 0.139002 Li\n0.880881 0.212482 0.860998 Li\n0.619119 0.712482 0.639002 Li\n0.636939 0.427556 0.557865 Li\n0.863061 0.927556 0.942135 Li\n0.363061 0.572444 0.057865 Li\n0.136939 0.072444 0.442135 Li\n0.363061 0.572444 0.442135 Li\n0.136939 0.072444 0.057865 Li\n0.636939 0.427556 0.942135 Li\n0.863061 0.927556 0.557865 Li\n0.203286 0.301127 0.537553 Li\n0.296714 0.801127 0.962447 Li\n0.796714 0.698873 0.037553 Li\n0.703286 0.198873 0.462447 Li\n0.796714 0.698873 0.462447 Li\n0.703286 0.198873 0.037553 Li\n0.203286 0.301127 0.962447 Li\n0.296714 0.801127 0.537553 Li\n0.093432 0.569630 0.587315 B\n0.406568 0.069630 0.912685 B\n0.906568 0.430370 0.087315 B\n0.593432 0.930370 0.412685 B\n0.906568 0.430370 0.412685 B\n0.593432 0.930370 0.087315 B\n0.093432 0.569630 0.912685 B\n0.406568 0.069630 0.587315 B\n0.360598 0.576640 0.571612 O\n0.139402 0.076640 0.928388 O\n0.639402 0.423360 0.071612 O\n0.860598 0.923360 0.428388 O\n0.639402 0.423360 0.428388 O\n0.860598 0.923360 0.071612 O\n0.360598 0.576640 0.928388 O\n0.139402 0.076640 0.571612 O\n0.976480 0.429979 0.606502 O\n0.523520 0.929979 0.893498 O\n0.023520 0.570021 0.106502 O\n0.476480 0.070021 0.393498 O\n0.023520 0.570021 0.393498 O\n0.476480 0.070021 0.106502 O\n0.976480 0.429979 0.893498 O\n0.523520 0.929979 0.606502 O\n0.547149 0.208385 0.577441 O\n0.952851 0.708385 0.922559 O\n0.452851 0.791615 0.077441 O\n0.047149 0.291615 0.422559 O\n0.452851 0.791615 0.422559 O\n0.047149 0.291615 0.077441 O\n0.547149 0.208385 0.922559 O\n0.952851 0.708385 0.577441 O\n0.590144 0.679884 0.750000 F\n0.909856 0.179884 0.750000 F\n0.409856 0.320116 0.250000 F\n0.090144 0.820116 0.250000 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Rb",
"Li",
"B",
"O",
"F"
],
"chemical_system": "B-F-Li-O-Rb",
"density": 2.4342692096528418,
"density_atomic": 0.08893628061639759,
"volume": 719.6163315626674,
"volume_molar": 6.771298190414396,
"formula_full": "Rb4 Li24 B8 O24 F4",
"formula_reduced": "RbLi6B2O6F",
"formula_anonymous": "ABC2D6E6",
"energy": -396.49305556,
"energy_per_atom": -6.195203993125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.15705556,
"band_gap": 4.3533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.374000Z",
"spacegroup": 62
},
{
"id": "mp-5548",
"created_at": "2022-09-04T14:41:28.893790Z",
"structure_string": "Ta4 Cd4 O14\n1.0\n0.000000 5.259702 5.259702\n5.259702 0.000000 5.259702\n5.259702 5.259702 0.000000\nTa Cd O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.125000 0.625000 Ta\n0.125000 0.125000 0.125000 Cd\n0.625000 0.125000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.625000 0.125000 Cd\n0.558369 0.558369 0.941631 O\n0.308369 0.308369 0.691631 O\n0.941631 0.558369 0.941631 O\n0.941631 0.558369 0.558369 O\n0.558369 0.941631 0.941631 O\n0.558369 0.941631 0.558369 O\n0.308369 0.691631 0.308369 O\n0.691631 0.308369 0.691631 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.941631 0.941631 0.558369 O\n0.691631 0.308369 0.308369 O\n0.308369 0.691631 0.691631 O\n0.691631 0.691631 0.308369 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cd",
"O"
],
"chemical_system": "Cd-O-Ta",
"density": 7.973791075905666,
"density_atomic": 0.0755978193598865,
"volume": 291.0136851338013,
"volume_molar": 7.966024431645777,
"formula_full": "Ta4 Cd4 O14",
"formula_reduced": "Ta2Cd2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.56712539,
"energy_per_atom": -8.162142063181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.94912539,
"band_gap": 2.0269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.925000Z",
"spacegroup": 227
},
{
"id": "mp-1201897",
"created_at": "2022-09-04T14:41:24.380705Z",
"structure_string": "V4 Ag4 P8 O28\n1.0\n8.175417 0.000000 0.000000\n0.000000 7.458098 0.000000\n0.000000 3.629588 9.048042\nV Ag P O\n4 4 8 28\ndirect\n0.506930 0.238343 0.249906 V\n0.006930 0.761657 0.250094 V\n0.493070 0.761657 0.750094 V\n0.993070 0.238343 0.749906 V\n0.528061 0.207049 0.809633 Ag\n0.028061 0.792951 0.690367 Ag\n0.471939 0.792951 0.190367 Ag\n0.971939 0.207049 0.309633 Ag\n0.745851 0.425435 0.955974 P\n0.245851 0.574565 0.544026 P\n0.254149 0.574565 0.044026 P\n0.754149 0.425435 0.455974 P\n0.708293 0.825315 0.454070 P\n0.208293 0.174685 0.045930 P\n0.291707 0.174685 0.545930 P\n0.791707 0.825315 0.954070 P\n0.705395 0.313730 0.119288 O\n0.205395 0.686270 0.380712 O\n0.294605 0.686270 0.880712 O\n0.794605 0.313730 0.619288 O\n0.586946 0.963882 0.346411 O\n0.086946 0.036118 0.153589 O\n0.413054 0.036118 0.653589 O\n0.913054 0.963882 0.846411 O\n0.693711 0.814075 0.613514 O\n0.193711 0.185925 0.886486 O\n0.306289 0.185925 0.386486 O\n0.806289 0.814075 0.113514 O\n0.590458 0.492512 0.859054 O\n0.090458 0.507488 0.640946 O\n0.409542 0.507488 0.140946 O\n0.909542 0.492512 0.359054 O\n0.636725 0.315370 0.398229 O\n0.136725 0.684630 0.101771 O\n0.363275 0.684630 0.601771 O\n0.863275 0.315370 0.898229 O\n0.612991 0.860756 0.900380 O\n0.112991 0.139244 0.599620 O\n0.387009 0.139244 0.099620 O\n0.887009 0.860756 0.400380 O\n0.655620 0.618673 0.447288 O\n0.155620 0.381327 0.052712 O\n0.344380 0.381327 0.552712 O\n0.844380 0.618673 0.947288 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P-V",
"density": 4.006254109800491,
"density_atomic": 0.0797553947869547,
"volume": 551.686818396853,
"volume_molar": 7.550762899596379,
"formula_full": "V4 Ag4 P8 O28",
"formula_reduced": "VAgP2O7",
"formula_anonymous": "ABC2D7",
"energy": -335.23557612,
"energy_per_atom": -7.6189903663636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.19957612,
"band_gap": 2.0397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9987225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.212000Z",
"spacegroup": 14
},
{
"id": "mp-697168",
"created_at": "2022-09-04T14:41:29.318580Z",
"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-3.761130 4.108685 4.115504\n3.761130 -4.108685 4.115504\n3.761130 4.108685 -4.115504\nMg H N Cl\n2 12 4 4\ndirect\n0.003120 0.753120 0.250000 Mg\n0.996880 0.246880 0.750000 Mg\n0.582209 0.653324 0.928885 H\n0.775561 0.346676 0.428885 H\n0.417791 0.346676 0.071115 H\n0.224439 0.653324 0.571115 H\n0.768513 0.934241 0.050067 H\n0.615826 0.065759 0.334272 H\n0.615826 0.281554 0.550067 H\n0.768513 0.718446 0.834272 H\n0.231487 0.065759 0.949933 H\n0.384174 0.934241 0.665728 H\n0.384174 0.718446 0.449933 H\n0.231487 0.281554 0.165728 H\n0.750218 0.763696 0.986523 N\n0.722827 0.236304 0.486523 N\n0.249782 0.236304 0.013477 N\n0.277173 0.763696 0.513477 N\n0.215184 0.708872 0.993688 Cl\n0.784816 0.291128 0.006312 Cl\n0.784816 0.778505 0.493688 Cl\n0.215184 0.221495 0.506312 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Mg-N",
"density": 1.6876387347945472,
"density_atomic": 0.08648055540951147,
"volume": 254.39244574486574,
"volume_molar": 6.963577802528384,
"formula_full": "Mg2 H12 N4 Cl4",
"formula_reduced": "MgH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -106.79917266,
"energy_per_atom": -4.854507848181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.89917266,
"band_gap": 4.7741,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.844000Z",
"spacegroup": 74
}
]
}