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=10195",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10193",
"results": [
{
"id": "mp-1198608",
"created_at": "2022-09-04T14:47:11.662750Z",
"structure_string": "V8 Zn4 P12 N4 O60\n1.0\n9.126992 0.000000 0.000000\n0.000000 11.011439 0.000000\n0.000000 7.445804 12.922564\nV Zn P N O\n8 4 12 4 60\ndirect\n0.745372 0.455828 0.038080 V\n0.754628 0.455828 0.538080 V\n0.254628 0.544172 0.961920 V\n0.245372 0.544172 0.461920 V\n0.747084 0.456261 0.245009 V\n0.752916 0.456261 0.745009 V\n0.252916 0.543739 0.754991 V\n0.247084 0.543739 0.254991 V\n0.750276 0.902254 0.980827 Zn\n0.749724 0.902254 0.480827 Zn\n0.249724 0.097746 0.019173 Zn\n0.250276 0.097746 0.519173 Zn\n0.996962 0.348183 0.427800 P\n0.503038 0.348183 0.927800 P\n0.003038 0.651817 0.572200 P\n0.496962 0.651817 0.072200 P\n0.999138 0.644088 0.069425 P\n0.500862 0.644088 0.569425 P\n0.000862 0.355912 0.930575 P\n0.499138 0.355912 0.430575 P\n0.838197 0.144545 0.756742 P\n0.661803 0.144545 0.256742 P\n0.161803 0.855455 0.243258 P\n0.338197 0.855455 0.743258 P\n0.058436 0.206377 0.230733 N\n0.441564 0.206377 0.730733 N\n0.941564 0.793623 0.769267 N\n0.558436 0.793623 0.269267 N\n0.889302 0.514407 0.119310 O\n0.610698 0.514407 0.619310 O\n0.110698 0.485593 0.880690 O\n0.389302 0.485593 0.380690 O\n0.104430 0.478657 0.379720 O\n0.395570 0.478657 0.879720 O\n0.895570 0.521343 0.620280 O\n0.604430 0.521343 0.120280 O\n0.897207 0.362931 0.338037 O\n0.602793 0.362931 0.838037 O\n0.102793 0.637069 0.661963 O\n0.397207 0.637069 0.161963 O\n0.096937 0.628788 0.160102 O\n0.403063 0.628788 0.660102 O\n0.903063 0.371212 0.839898 O\n0.596937 0.371212 0.339898 O\n0.753390 0.609207 0.233294 O\n0.746610 0.609207 0.733294 O\n0.246610 0.390793 0.766706 O\n0.253390 0.390793 0.266706 O\n0.766053 0.295629 0.698936 O\n0.733947 0.295629 0.198936 O\n0.233947 0.704371 0.301064 O\n0.266053 0.704371 0.801064 O\n0.098167 0.624460 0.992630 O\n0.401833 0.624460 0.492630 O\n0.901833 0.375540 0.007370 O\n0.598167 0.375540 0.507370 O\n0.900435 0.367984 0.505686 O\n0.599565 0.367984 0.005686 O\n0.099565 0.632016 0.494314 O\n0.400435 0.632016 0.994314 O\n0.924078 0.783117 0.014912 O\n0.575922 0.783117 0.514912 O\n0.075922 0.216883 0.985088 O\n0.424078 0.216883 0.485088 O\n0.072435 0.209332 0.477884 O\n0.427565 0.209332 0.977884 O\n0.927565 0.790668 0.522116 O\n0.572435 0.790668 0.022116 O\n0.740178 0.611524 0.939551 O\n0.759822 0.611524 0.439551 O\n0.259822 0.388476 0.060449 O\n0.240178 0.388476 0.560449 O\n0.881013 0.095224 0.680402 O\n0.618987 0.095224 0.180402 O\n0.118987 0.904776 0.319598 O\n0.381013 0.904776 0.819598 O\n0.726143 0.045599 0.837470 O\n0.773857 0.045599 0.337470 O\n0.273857 0.954401 0.162530 O\n0.226143 0.954401 0.662530 O\n0.988547 0.145597 0.803116 O\n0.511453 0.145597 0.303116 O\n0.011453 0.854403 0.196884 O\n0.488547 0.854403 0.696884 O\n0.774167 0.024517 0.039924 O\n0.725833 0.024517 0.539924 O\n0.225833 0.975483 0.960076 O\n0.274167 0.975483 0.460076 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"V",
"Zn",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-V-Zn",
"density": 2.629844082649105,
"density_atomic": 0.06775825817475986,
"volume": 1298.7346837197808,
"volume_molar": 8.887685312789317,
"formula_full": "V8 Zn4 P12 N4 O60",
"formula_reduced": "V2ZnP3NO15",
"formula_anonymous": "ABC2D3E15",
"energy": -620.31704831,
"energy_per_atom": -7.049057367159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.49704831,
"band_gap": 0.1129999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3065487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.775000Z",
"spacegroup": 14
},
{
"id": "mp-568081",
"created_at": "2022-09-04T14:47:00.839330Z",
"structure_string": "H64 W2 C16 N8 Cl14\n1.0\n8.815911 0.000000 0.000000\n0.000000 10.302053 0.000000\n0.000000 0.000000 13.193798\nH W C N Cl\n64 2 16 8 14\ndirect\n0.045835 0.662528 0.254787 H\n0.195265 0.234328 0.084806 H\n0.284665 0.608055 0.174486 H\n0.478760 0.123645 0.239992 H\n0.521240 0.376355 0.739992 H\n0.100182 0.156539 0.981882 H\n0.048755 0.824783 0.442396 H\n0.804735 0.734328 0.415194 H\n0.284665 0.391945 0.825514 H\n0.195265 0.765672 0.915194 H\n0.112307 0.076897 0.102249 H\n0.045835 0.337472 0.745213 H\n0.332230 0.107865 0.443154 H\n0.164212 0.198913 0.722989 H\n0.804735 0.265672 0.584806 H\n0.164212 0.801087 0.277011 H\n0.761799 0.359674 0.826490 H\n0.037924 0.320263 0.229378 H\n0.954165 0.837472 0.754787 H\n0.899818 0.656539 0.518118 H\n0.864917 0.821734 0.929173 H\n0.617176 0.910109 0.556852 H\n0.604570 0.965168 0.347386 H\n0.835788 0.698913 0.777011 H\n0.112307 0.923103 0.897751 H\n0.962076 0.820263 0.270622 H\n0.951245 0.675217 0.942396 H\n0.887693 0.576897 0.397751 H\n0.676883 0.483688 0.152856 H\n0.135083 0.678266 0.429173 H\n0.951245 0.324783 0.057604 H\n0.490171 0.234979 0.331719 H\n0.048755 0.175217 0.557604 H\n0.395430 0.534832 0.847386 H\n0.238201 0.859674 0.673510 H\n0.037924 0.679737 0.770622 H\n0.761799 0.640326 0.173510 H\n0.238201 0.140326 0.326490 H\n0.604570 0.034832 0.652614 H\n0.864917 0.178266 0.070827 H\n0.323117 0.016312 0.652856 H\n0.962076 0.179737 0.729378 H\n0.887693 0.423103 0.602249 H\n0.667770 0.607865 0.056846 H\n0.954165 0.162528 0.245213 H\n0.100182 0.843461 0.018118 H\n0.323117 0.983688 0.347144 H\n0.332230 0.892135 0.556846 H\n0.521240 0.623645 0.260008 H\n0.478760 0.876355 0.760008 H\n0.835788 0.301087 0.222989 H\n0.509829 0.265021 0.831719 H\n0.715335 0.891945 0.674486 H\n0.715335 0.108055 0.325514 H\n0.490171 0.765021 0.668281 H\n0.667770 0.392135 0.943154 H\n0.509829 0.734979 0.168281 H\n0.899818 0.343461 0.481882 H\n0.617176 0.089891 0.443148 H\n0.382824 0.410109 0.943148 H\n0.135083 0.321734 0.570827 H\n0.382824 0.589891 0.056852 H\n0.676883 0.516312 0.847144 H\n0.395430 0.465168 0.152614 H\n0.577653 0.000000 0.000000 W\n0.422347 0.500000 0.500000 W\n0.899187 0.329399 0.564003 C\n0.054689 0.244066 0.705879 C\n0.332203 0.912082 0.638267 C\n0.054689 0.755934 0.294121 C\n0.667797 0.412082 0.861733 C\n0.945311 0.744066 0.794121 C\n0.945311 0.255934 0.205879 C\n0.613516 0.069522 0.361829 C\n0.899187 0.670601 0.435997 C\n0.332203 0.087918 0.361733 C\n0.386484 0.430478 0.861829 C\n0.667797 0.587918 0.138267 C\n0.386484 0.569522 0.138171 C\n0.100813 0.829399 0.935997 C\n0.613516 0.930478 0.638171 C\n0.100813 0.170601 0.064003 C\n0.522049 0.635493 0.181643 N\n0.956271 0.233511 0.094909 N\n0.956271 0.766489 0.905091 N\n0.477951 0.135493 0.318357 N\n0.522049 0.364507 0.818357 N\n0.043729 0.266489 0.594909 N\n0.477951 0.864507 0.681643 N\n0.043729 0.733511 0.405091 N\n0.569349 0.786610 0.914296 Cl\n0.993395 0.000000 0.500000 Cl\n0.430651 0.713390 0.414296 Cl\n0.006605 0.500000 0.000000 Cl\n0.611655 0.578543 0.624510 Cl\n0.221504 0.573416 0.616267 Cl\n0.778496 0.926584 0.116267 Cl\n0.388345 0.078543 0.875490 Cl\n0.388345 0.921457 0.124510 Cl\n0.611655 0.421457 0.375490 Cl\n0.778496 0.073416 0.883733 Cl\n0.569349 0.213390 0.085704 Cl\n0.430651 0.286610 0.585704 Cl\n0.221504 0.426584 0.383733 Cl\n",
"nsites": 104,
"nelements": 5,
"elements": [
"H",
"W",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-W",
"density": 1.708303569809363,
"density_atomic": 0.08679056821014913,
"volume": 1198.286889287106,
"volume_molar": 6.938704152066816,
"formula_full": "H64 W2 C16 N8 Cl14",
"formula_reduced": "H32WC8N4Cl7",
"formula_anonymous": "AB4C7D8E32",
"energy": -531.57346681,
"energy_per_atom": -5.111283334711539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.08946681,
"band_gap": 1.6470000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0163851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.461000Z",
"spacegroup": 18
},
{
"id": "mp-558463",
"created_at": "2022-09-04T14:47:11.142826Z",
"structure_string": "Na4 Te4 H48 C12 O12\n1.0\n4.295697 -7.440365 0.000000\n4.295697 7.440365 0.000000\n0.000000 0.000000 13.713291\nNa Te H C O\n4 4 48 12 12\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.851558 Te\n0.666667 0.333333 0.148442 Te\n0.333333 0.666667 0.648442 Te\n0.666667 0.333333 0.351558 Te\n0.691085 0.546230 0.549543 H\n0.308915 0.453770 0.450457 H\n0.144855 0.453770 0.049543 H\n0.639985 0.908853 0.104299 H\n0.360015 0.091147 0.895701 H\n0.546230 0.855145 0.450457 H\n0.144855 0.691085 0.450457 H\n0.287938 0.822534 0.178979 H\n0.177466 0.465403 0.178979 H\n0.731132 0.639985 0.895701 H\n0.177466 0.712062 0.321021 H\n0.465403 0.287938 0.821021 H\n0.091147 0.731132 0.104299 H\n0.908853 0.639985 0.604299 H\n0.731132 0.091147 0.604299 H\n0.268868 0.360015 0.104299 H\n0.453770 0.144855 0.549543 H\n0.712062 0.534597 0.678979 H\n0.360015 0.268868 0.604299 H\n0.534597 0.712062 0.178979 H\n0.691085 0.144855 0.950457 H\n0.767733 0.108127 0.368560 H\n0.659606 0.891873 0.868560 H\n0.534597 0.822534 0.321021 H\n0.340394 0.108127 0.131440 H\n0.340394 0.232267 0.368560 H\n0.891873 0.659606 0.368560 H\n0.268868 0.908853 0.395701 H\n0.091147 0.360015 0.395701 H\n0.108127 0.767733 0.868560 H\n0.232267 0.891873 0.631440 H\n0.891873 0.232267 0.131440 H\n0.855145 0.308915 0.549543 H\n0.465403 0.177466 0.678979 H\n0.822534 0.287938 0.678979 H\n0.308915 0.855145 0.049543 H\n0.767733 0.659606 0.131440 H\n0.855145 0.546230 0.950457 H\n0.232267 0.340394 0.868560 H\n0.659606 0.767733 0.631440 H\n0.453770 0.308915 0.950457 H\n0.287938 0.465403 0.321021 H\n0.108127 0.340394 0.631440 H\n0.822534 0.534597 0.821021 H\n0.639985 0.731132 0.395701 H\n0.546230 0.691085 0.049543 H\n0.712062 0.177466 0.821021 H\n0.908853 0.268868 0.895701 H\n0.381851 0.154288 0.613782 C\n0.772437 0.618149 0.613782 C\n0.227563 0.845712 0.113782 C\n0.154288 0.381851 0.113782 C\n0.618149 0.845712 0.386218 C\n0.154288 0.772437 0.386218 C\n0.227563 0.381851 0.386218 C\n0.381851 0.227563 0.886218 C\n0.772437 0.154288 0.886218 C\n0.845712 0.227563 0.613782 C\n0.845712 0.618149 0.886218 C\n0.618149 0.772437 0.113782 C\n0.208782 0.994838 0.624633 O\n0.791218 0.786056 0.124633 O\n0.005162 0.791218 0.875367 O\n0.994838 0.208782 0.124633 O\n0.786056 0.791218 0.624633 O\n0.786056 0.994838 0.875367 O\n0.213944 0.208782 0.375367 O\n0.213944 0.005162 0.124633 O\n0.005162 0.213944 0.624633 O\n0.208782 0.213944 0.875367 O\n0.791218 0.005162 0.375367 O\n0.994838 0.786056 0.375367 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Te",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Te",
"density": 1.8694148544195834,
"density_atomic": 0.0912620915471573,
"volume": 876.5961709157422,
"volume_molar": 6.598731913664523,
"formula_full": "Na4 Te4 H48 C12 O12",
"formula_reduced": "NaTeH12(CO)3",
"formula_anonymous": "ABC3D3E12",
"energy": -401.36772892,
"energy_per_atom": -5.0170966114999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.43572892,
"band_gap": 2.0122,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.508000Z",
"spacegroup": 163
},
{
"id": "mp-31207",
"created_at": "2022-09-04T14:47:11.717252Z",
"structure_string": "Zr10 Ga2 Sn6\n1.0\n4.364336 -7.559251 0.000000\n4.364336 7.559251 0.000000\n0.000000 0.000000 5.916084\nZr Ga Sn\n10 2 6\ndirect\n0.000000 0.266721 0.250000 Zr\n0.733279 0.000000 0.750000 Zr\n0.733279 0.733279 0.250000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.733279 0.750000 Zr\n0.266721 0.266721 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.266721 0.000000 0.250000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.612244 0.000000 0.250000 Sn\n0.387756 0.000000 0.750000 Sn\n0.387756 0.387756 0.250000 Sn\n0.000000 0.612244 0.250000 Sn\n0.000000 0.387756 0.750000 Sn\n0.612244 0.612244 0.750000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Sn"
],
"chemical_system": "Ga-Sn-Zr",
"density": 7.503659377357024,
"density_atomic": 0.04611171056374583,
"volume": 390.35637108097325,
"volume_molar": 13.059894517846745,
"formula_full": "Zr10 Ga2 Sn6",
"formula_reduced": "Zr5GaSn3",
"formula_anonymous": "AB3C5",
"energy": -127.43175681,
"energy_per_atom": -7.079542045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.43175681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0722681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.032000Z",
"spacegroup": 193
},
{
"id": "mp-1189338",
"created_at": "2022-09-04T14:47:00.840024Z",
"structure_string": "Cs2 Li1 Fe1 C6 N6\n1.0\n0.000000 5.399844 5.399844\n5.399844 0.000000 5.399844\n5.399844 5.399844 0.000000\nCs Li Fe C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.714602 0.714602 0.285398 C\n0.285398 0.714602 0.285398 C\n0.714602 0.285398 0.285398 C\n0.285398 0.285398 0.714602 C\n0.714602 0.285398 0.714602 C\n0.285398 0.714602 0.714602 C\n0.823897 0.823897 0.176103 N\n0.176103 0.823897 0.176103 N\n0.823897 0.176103 0.176103 N\n0.176103 0.176103 0.823897 N\n0.823897 0.176103 0.823897 N\n0.176103 0.823897 0.823897 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Li-N",
"density": 2.55593408534032,
"density_atomic": 0.05080966680253596,
"volume": 314.9007070284788,
"volume_molar": 11.852352394681379,
"formula_full": "Cs2 Li1 Fe1 C6 N6",
"formula_reduced": "Cs2LiFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -118.29684262,
"energy_per_atom": -7.39355266375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.13084262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.996802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.368000Z",
"spacegroup": 225
},
{
"id": "mp-1001606",
"created_at": "2022-09-04T14:47:05.839613Z",
"structure_string": "Lu1 Fe1 C2\n1.0\n2.265942 -2.949352 0.000000\n2.265942 2.949352 0.000000\n0.000000 0.000000 3.471353\nLu Fe C\n1 1 2\ndirect\n0.004559 0.995441 0.000000 Lu\n0.613014 0.386986 0.500000 Fe\n0.453797 0.856370 0.500000 C\n0.143630 0.546203 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"C"
],
"chemical_system": "C-Fe-Lu",
"density": 9.120135150318614,
"density_atomic": 0.08620963758192227,
"volume": 46.39852471481426,
"volume_molar": 6.985461172223759,
"formula_full": "Lu1 Fe1 C2",
"formula_reduced": "LuFeC2",
"formula_anonymous": "ABC2",
"energy": -32.59260539,
"energy_per_atom": -8.1481513475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.59260539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0705178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.293000Z",
"spacegroup": 38
},
{
"id": "mp-1007907",
"created_at": "2022-09-04T14:47:00.984382Z",
"structure_string": "Er1 Tl1 Te2\n1.0\n8.293765 -2.219996 0.000000\n8.293765 2.219996 0.000000\n7.699538 0.000000 3.798952\nEr Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Tl\n0.736647 0.736647 0.736647 Te\n0.263353 0.263353 0.263353 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tl",
"Te"
],
"chemical_system": "Er-Te-Tl",
"density": 7.440629391241758,
"density_atomic": 0.02859316772498336,
"volume": 139.89355913528212,
"volume_molar": 21.06146761325132,
"formula_full": "Er1 Tl1 Te2",
"formula_reduced": "ErTlTe2",
"formula_anonymous": "ABC2",
"energy": -18.20082831,
"energy_per_atom": -4.5502070775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.35682831,
"band_gap": 1.035,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.245000Z",
"spacegroup": 166
},
{
"id": "mp-18717",
"created_at": "2022-09-04T14:47:01.218758Z",
"structure_string": "Sr1 V1 O3\n1.0\n3.900891 0.000000 0.000000\n0.000000 3.900891 0.000000\n0.000000 0.000000 3.900891\nSr V O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Sr\n0.000000 0.000000 0.000000 V\n0.000000 0.499999 0.000000 O\n0.000000 0.000000 0.499999 O\n0.499999 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 5.21885807260035,
"density_atomic": 0.0842322804188758,
"volume": 59.35966561911505,
"volume_molar": 7.1494452364968675,
"formula_full": "Sr1 V1 O3",
"formula_reduced": "SrVO3",
"formula_anonymous": "ABC3",
"energy": -40.01455595,
"energy_per_atom": -8.00291119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.25355595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.354000Z",
"spacegroup": 221
},
{
"id": "mp-30041",
"created_at": "2022-09-04T14:47:06.655652Z",
"structure_string": "Rb1 Bi1 S2\n1.0\n7.834357 -2.095226 0.000000\n7.834357 2.095226 0.000000\n7.274008 0.000000 3.585516\nRb Bi S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.733726 0.733726 0.733726 S\n0.266274 0.266274 0.266274 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"S"
],
"chemical_system": "Bi-Rb-S",
"density": 5.058445640153108,
"density_atomic": 0.03398162150664773,
"volume": 117.71068661975096,
"volume_molar": 17.72175809450972,
"formula_full": "Rb1 Bi1 S2",
"formula_reduced": "RbBiS2",
"formula_anonymous": "ABC2",
"energy": -17.20615335,
"energy_per_atom": -4.3015383375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.20015335,
"band_gap": 1.339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.797000Z",
"spacegroup": 166
},
{
"id": "mp-560729",
"created_at": "2022-09-04T14:47:11.661033Z",
"structure_string": "K6 Zr8 Ag4 F46\n1.0\n11.451529 0.000000 0.000000\n0.000000 8.032836 0.000000\n0.000000 1.312856 10.299751\nK Zr Ag F\n6 8 4 46\ndirect\n0.520874 0.288174 0.136396 K\n0.020874 0.711826 0.363604 K\n0.479126 0.711826 0.863604 K\n0.000000 0.000000 0.000000 K\n0.979126 0.288174 0.636396 K\n0.500000 0.000000 0.500000 K\n0.682218 0.525829 0.457937 Zr\n0.817782 0.525829 0.957937 Zr\n0.805842 0.832931 0.661588 Zr\n0.182218 0.474171 0.042063 Zr\n0.194158 0.167069 0.338412 Zr\n0.305842 0.167069 0.838412 Zr\n0.694158 0.832931 0.161588 Zr\n0.317782 0.474171 0.542063 Zr\n0.339466 0.818425 0.186717 Ag\n0.160534 0.818425 0.686717 Ag\n0.660534 0.181575 0.813283 Ag\n0.839466 0.181575 0.313283 Ag\n0.783293 0.003070 0.498585 F\n0.815309 0.355040 0.122297 F\n0.000000 0.500000 0.000000 F\n0.639300 0.018867 0.263244 F\n0.290489 0.321551 0.184809 F\n0.474388 0.139174 0.909243 F\n0.915077 0.689220 0.809513 F\n0.663012 0.609350 0.068487 F\n0.315309 0.644960 0.377703 F\n0.147192 0.262919 0.938629 F\n0.716707 0.003070 0.998585 F\n0.415077 0.310780 0.690487 F\n0.283293 0.996930 0.001415 F\n0.865149 0.348547 0.846824 F\n0.360700 0.981133 0.736756 F\n0.657966 0.381541 0.924467 F\n0.790489 0.678449 0.315191 F\n0.684691 0.355040 0.622297 F\n0.352808 0.262919 0.438629 F\n0.525612 0.860826 0.090757 F\n0.084923 0.310780 0.190487 F\n0.355082 0.024518 0.291070 F\n0.836988 0.609350 0.568487 F\n0.584923 0.689220 0.309513 F\n0.025612 0.139174 0.409243 F\n0.157966 0.618459 0.575533 F\n0.647192 0.737081 0.561371 F\n0.139300 0.981133 0.236756 F\n0.365149 0.651453 0.653176 F\n0.974388 0.860826 0.590757 F\n0.163012 0.390650 0.431513 F\n0.634851 0.348547 0.346824 F\n0.860700 0.018867 0.763244 F\n0.842034 0.381541 0.424467 F\n0.134851 0.651453 0.153176 F\n0.342034 0.618459 0.075533 F\n0.852808 0.737081 0.061371 F\n0.644918 0.975482 0.708930 F\n0.709511 0.678449 0.815191 F\n0.144918 0.024518 0.791070 F\n0.184691 0.644960 0.877703 F\n0.855082 0.975482 0.208930 F\n0.209511 0.321551 0.684809 F\n0.336988 0.390650 0.931513 F\n0.216707 0.996930 0.501415 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Zr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Zr",
"density": 3.978084268661533,
"density_atomic": 0.0675493027760231,
"volume": 947.4561153089661,
"volume_molar": 8.915178266114664,
"formula_full": "K6 Zr8 Ag4 F46",
"formula_reduced": "K3Zr4Ag2F23",
"formula_anonymous": "A2B3C4D23",
"energy": -391.4114743,
"energy_per_atom": -6.1158042859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.1594743,
"band_gap": 0.7016999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9877512,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.402000Z",
"spacegroup": 14
},
{
"id": "mp-646039",
"created_at": "2022-09-04T14:47:11.885515Z",
"structure_string": "In14 Cu20\n1.0\n5.990186 6.983724 0.000000\n-5.990186 6.983724 0.000000\n0.000000 0.122975 6.780767\nIn Cu\n14 20\ndirect\n0.120047 0.568532 0.612972 In\n0.534834 0.534834 0.716028 In\n0.842608 0.294799 0.801648 In\n0.879953 0.431468 0.387028 In\n0.236921 0.236921 0.933248 In\n0.705201 0.157392 0.198352 In\n0.166483 0.166483 0.502840 In\n0.157392 0.705201 0.198352 In\n0.431468 0.879953 0.387028 In\n0.833517 0.833517 0.497160 In\n0.294799 0.842608 0.801648 In\n0.465166 0.465166 0.283972 In\n0.763079 0.763079 0.066752 In\n0.568532 0.120047 0.612972 In\n0.218205 0.995861 0.152823 Cu\n0.707575 0.481067 0.060926 Cu\n0.111242 0.888758 0.500000 Cu\n0.817536 0.591835 0.725514 Cu\n0.781795 0.004139 0.847177 Cu\n0.481067 0.707575 0.060926 Cu\n0.408165 0.182464 0.274486 Cu\n0.888758 0.111242 0.500000 Cu\n0.292425 0.518933 0.939074 Cu\n0.004139 0.781795 0.847177 Cu\n0.182464 0.408165 0.274486 Cu\n0.951232 0.951232 0.166673 Cu\n0.000000 0.500000 0.000000 Cu\n0.648742 0.648742 0.392429 Cu\n0.591835 0.817536 0.725514 Cu\n0.995861 0.218205 0.152823 Cu\n0.518933 0.292425 0.939074 Cu\n0.048768 0.048768 0.833327 Cu\n0.500000 0.000000 0.000000 Cu\n0.351258 0.351258 0.607571 Cu\n",
"nsites": 34,
"nelements": 2,
"elements": [
"In",
"Cu"
],
"chemical_system": "Cu-In",
"density": 8.424804396013709,
"density_atomic": 0.05992978568569349,
"volume": 567.3305787929177,
"volume_molar": 10.048660596891825,
"formula_full": "In14 Cu20",
"formula_reduced": "In7Cu10",
"formula_anonymous": "A7B10",
"energy": -120.46961699,
"energy_per_atom": -3.5432240291176473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.46961699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.775000Z",
"spacegroup": 12
},
{
"id": "mp-27719",
"created_at": "2022-09-04T14:47:05.965608Z",
"structure_string": "Al4 Cu2 O8\n1.0\n0.000000 4.077970 4.077970\n4.077970 0.000000 4.077970\n4.077970 4.077970 0.000000\nAl Cu O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.889700 0.330899 0.889700 O\n0.360300 0.360300 0.919101 O\n0.360300 0.360300 0.360300 O\n0.919101 0.360300 0.360300 O\n0.889700 0.889700 0.889700 O\n0.330899 0.889700 0.889700 O\n0.360300 0.919101 0.360300 O\n0.889700 0.889700 0.330899 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.444364032129325,
"density_atomic": 0.10322050047197524,
"volume": 135.6319717109011,
"volume_molar": 5.834248751424175,
"formula_full": "Al4 Cu2 O8",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -99.91965348,
"energy_per_atom": -7.137118105714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.42365348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.388000Z",
"spacegroup": 227
}
]
}