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=formula_anonymous&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=64",
"results": [
{
"id": "mp-28472",
"created_at": "2022-09-04T14:47:32.903488Z",
"structure_string": "Er10 Ru10 C19\n1.0\n3.622144 7.319591 0.000000\n-3.622144 7.319591 0.000000\n0.000000 3.663217 9.344003\nEr Ru C\n10 10 19\ndirect\n0.000294 0.000294 0.010686 Er\n0.478182 0.478182 0.010785 Er\n0.323073 0.323073 0.386645 Er\n0.510802 0.510802 0.635983 Er\n0.016114 0.016114 0.619280 Er\n0.821440 0.821440 0.399926 Er\n0.625712 0.625712 0.262126 Er\n0.751306 0.751306 0.759864 Er\n0.141911 0.141911 0.235800 Er\n0.254776 0.254776 0.784917 Er\n0.461010 0.893654 0.010472 Ru\n0.219662 0.726130 0.416873 Ru\n0.726130 0.219662 0.416873 Ru\n0.417856 0.935724 0.603827 Ru\n0.022953 0.597688 0.156681 Ru\n0.597688 0.022953 0.156681 Ru\n0.670371 0.096795 0.864464 Ru\n0.096795 0.670371 0.864464 Ru\n0.935724 0.417856 0.603827 Ru\n0.893654 0.461010 0.010472 Ru\n0.788491 0.788491 0.010524 C\n0.391967 0.187810 0.010686 C\n0.187810 0.391967 0.010686 C\n0.354617 0.860752 0.444213 C\n0.860752 0.354617 0.444213 C\n0.085193 0.563878 0.577259 C\n0.563878 0.085193 0.577259 C\n0.458812 0.954613 0.368554 C\n0.954613 0.458812 0.368554 C\n0.636197 0.135311 0.652548 C\n0.182074 0.687725 0.217295 C\n0.285636 0.791465 0.803881 C\n0.791465 0.285636 0.803881 C\n0.285663 0.785137 0.176021 C\n0.687725 0.182074 0.217295 C\n0.785137 0.285663 0.176021 C\n0.368382 0.868274 0.845138 C\n0.868274 0.368382 0.845138 C\n0.135311 0.636197 0.652548 C\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Er",
"Ru",
"C"
],
"chemical_system": "C-Er-Ru",
"density": 9.757743579869215,
"density_atomic": 0.078713480431927,
"volume": 495.46786377624335,
"volume_molar": 7.650710814659083,
"formula_full": "Er10 Ru10 C19",
"formula_reduced": "Er10Ru10C19",
"formula_anonymous": "A10B10C19",
"energy": -324.00390089000007,
"energy_per_atom": -8.307792330512822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.00390089000007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0161397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.446000Z",
"spacegroup": 8
},
{
"id": "mp-1094099",
"created_at": "2022-09-04T14:46:32.331258Z",
"structure_string": "Sr10 Fe10 O27\n1.0\n3.866449 0.000000 0.000000\n0.000000 7.909677 0.000000\n0.000000 0.000000 19.703471\nSr Fe O\n10 10 27\ndirect\n0.000000 0.267075 0.097685 Sr\n0.000000 0.249652 0.300802 Sr\n0.000000 0.242189 0.503519 Sr\n0.000000 0.257385 0.697956 Sr\n0.000000 0.265404 0.899293 Sr\n0.000000 0.732925 0.097685 Sr\n0.000000 0.750348 0.300802 Sr\n0.000000 0.757811 0.503519 Sr\n0.000000 0.742615 0.697956 Sr\n0.000000 0.734596 0.899293 Sr\n0.500000 0.000000 0.007648 Fe\n0.500000 0.000000 0.200268 Fe\n0.500000 0.000000 0.399647 Fe\n0.500000 0.000000 0.599366 Fe\n0.500000 0.000000 0.794514 Fe\n0.500000 0.500000 0.998458 Fe\n0.500000 0.500000 0.201625 Fe\n0.500000 0.500000 0.400336 Fe\n0.500000 0.500000 0.598174 Fe\n0.500000 0.500000 0.800045 Fe\n0.500000 0.241319 0.994728 O\n0.500000 0.236518 0.199748 O\n0.500000 0.262804 0.399056 O\n0.500000 0.252199 0.600146 O\n0.500000 0.239754 0.806627 O\n0.500000 0.758681 0.994728 O\n0.500000 0.763482 0.199748 O\n0.500000 0.737196 0.399056 O\n0.500000 0.747801 0.600146 O\n0.500000 0.760246 0.806627 O\n0.500000 0.000000 0.104672 O\n0.500000 0.000000 0.294443 O\n0.500000 0.000000 0.500570 O\n0.500000 0.000000 0.699264 O\n0.500000 0.500000 0.098651 O\n0.500000 0.500000 0.305076 O\n0.500000 0.500000 0.494360 O\n0.500000 0.500000 0.702435 O\n0.500000 0.500000 0.899625 O\n0.000000 0.000000 0.987019 O\n0.000000 0.000000 0.396839 O\n0.000000 0.000000 0.599567 O\n0.000000 0.000000 0.817155 O\n0.000000 0.500000 0.000668 O\n0.000000 0.500000 0.201493 O\n0.000000 0.500000 0.598897 O\n0.000000 0.500000 0.800066 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.143922881510872,
"density_atomic": 0.07799811082935364,
"volume": 602.5786971023934,
"volume_molar": 7.720880282825569,
"formula_full": "Sr10 Fe10 O27",
"formula_reduced": "Sr10Fe10O27",
"formula_anonymous": "A10B10C27",
"energy": -342.95265582,
"energy_per_atom": -7.296865017446809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.84365582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.4366177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.405000Z",
"spacegroup": 25
},
{
"id": "mp-766994",
"created_at": "2022-09-04T14:43:53.489298Z",
"structure_string": "Ba20 V20 O58\n1.0\n10.002808 0.000000 0.000000\n-0.056331 11.625791 0.000000\n-0.062766 -5.749462 11.858414\nBa V O\n20 20 58\ndirect\n0.832821 0.356180 0.214241 Ba\n0.166238 0.454119 0.409063 Ba\n0.333671 0.609258 0.215670 Ba\n0.664168 0.705969 0.408782 Ba\n0.666426 0.894616 0.786261 Ba\n0.335332 0.796973 0.590001 Ba\n0.169735 0.147016 0.784925 Ba\n0.831778 0.863142 0.214345 Ba\n0.167329 0.957473 0.409295 Ba\n0.832696 0.047965 0.590421 Ba\n0.503447 0.249928 0.999022 Ba\n0.334272 0.101572 0.215318 Ba\n0.665262 0.387249 0.783227 Ba\n0.666436 0.202558 0.409843 Ba\n0.333544 0.292304 0.592702 Ba\n0.003494 0.499714 0.999391 Ba\n0.165725 0.639179 0.786327 Ba\n0.834445 0.542123 0.589689 Ba\n0.496281 0.751677 0.001117 Ba\n0.995952 0.998244 0.000014 Ba\n0.156732 0.318995 0.107540 V\n0.495562 0.382094 0.281948 V\n0.656097 0.535428 0.104938 V\n0.342818 0.929980 0.891174 V\n0.002845 0.865810 0.716177 V\n0.993579 0.651362 0.283342 V\n0.001351 0.754067 0.499960 V\n0.168750 0.799413 0.094342 V\n0.833800 0.201769 0.909417 V\n0.500739 0.112341 0.721856 V\n0.500376 0.998828 0.499662 V\n0.501403 0.886096 0.277400 V\n0.668273 0.044686 0.094239 V\n0.330294 0.453623 0.903575 V\n0.995003 0.354757 0.722271 V\n0.998660 0.252661 0.500976 V\n0.002382 0.140065 0.278327 V\n0.843079 0.709812 0.890768 V\n0.500914 0.495307 0.498709 V\n0.501490 0.600410 0.715137 V\n0.580193 0.228232 0.200415 O\n0.094149 0.217212 0.180652 O\n0.651022 0.448384 0.401715 O\n0.331529 0.340997 0.192375 O\n0.422718 0.553944 0.392558 O\n0.579175 0.662533 0.610438 O\n0.082660 0.475635 0.202001 O\n0.581675 0.475750 0.201823 O\n0.078603 0.697483 0.609813 O\n0.922080 0.587976 0.389389 O\n0.176150 0.914669 0.814606 O\n0.825825 0.600245 0.187025 O\n0.850458 0.801854 0.599430 O\n0.149673 0.704440 0.401392 O\n0.079853 0.918989 0.604692 O\n0.920768 0.815362 0.394911 O\n0.411751 0.034432 0.811580 O\n0.589635 0.721668 0.186100 O\n0.748016 0.126075 0.000941 O\n0.921830 0.018597 0.798364 O\n0.079371 0.721067 0.200244 O\n0.574591 0.938480 0.602498 O\n0.426488 0.830794 0.393668 O\n0.352258 0.055261 0.610431 O\n0.648921 0.944063 0.389857 O\n0.663293 0.149290 0.802063 O\n0.005046 0.244972 0.997052 O\n0.341027 0.849544 0.199451 O\n0.424513 0.059575 0.399327 O\n0.576222 0.165369 0.605919 O\n0.915659 0.278990 0.803306 O\n0.084686 0.970577 0.193954 O\n0.244839 0.362221 0.006342 O\n0.749107 0.386812 0.003187 O\n0.415423 0.280182 0.808019 O\n0.584622 0.973828 0.192990 O\n0.076152 0.191631 0.607842 O\n0.925353 0.089789 0.398824 O\n0.166704 0.404252 0.806554 O\n0.513930 0.506934 0.003522 O\n0.846870 0.302121 0.605853 O\n0.148495 0.196812 0.389067 O\n0.843027 0.100455 0.198681 O\n0.072804 0.412693 0.603811 O\n0.928582 0.312451 0.392035 O\n0.421755 0.530628 0.800262 O\n0.250476 0.625690 0.002897 O\n0.914383 0.528710 0.807622 O\n0.421295 0.330386 0.396008 O\n0.578373 0.436129 0.605147 O\n0.349678 0.547778 0.600562 O\n0.675542 0.649580 0.815960 O\n0.976455 0.742217 0.997079 O\n0.919774 0.775635 0.799324 O\n0.247570 0.875165 0.997680 O\n0.749090 0.872280 0.996283 O\n0.419250 0.774058 0.799303 O\n0.477412 0.003743 0.995741 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.65144646432493,
"density_atomic": 0.07106487939574355,
"volume": 1379.0215481019973,
"volume_molar": 8.474144769125854,
"formula_full": "Ba20 V20 O58",
"formula_reduced": "Ba10V10O29",
"formula_anonymous": "A10B10C29",
"energy": -784.75248554,
"energy_per_atom": -8.00767842387755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -710.90648554,
"band_gap": 0.7658000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9969706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.438000Z",
"spacegroup": 1
},
{
"id": "mp-1094087",
"created_at": "2022-09-04T14:39:06.285202Z",
"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.219253506192597,
"density_atomic": 0.08111747818280303,
"volume": 604.0621712817009,
"volume_molar": 7.423974333162516,
"formula_full": "Sr10 Fe10 O29",
"formula_reduced": "Sr10Fe10O29",
"formula_anonymous": "A10B10C29",
"energy": -355.37529238,
"energy_per_atom": -7.2525569873469395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.89229238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.3611615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.967000Z",
"spacegroup": 47
},
{
"id": "mp-1173573",
"created_at": "2022-09-04T14:42:20.770602Z",
"structure_string": "Sc10 V10 O37\n1.0\n3.021011 0.000000 1.744181\n1.007004 2.848236 1.744181\n-0.846267 -0.598401 71.233021\nSc V O\n10 10 37\ndirect\n0.012892 0.012892 0.548066 Sc\n0.039665 0.039665 0.494050 Sc\n0.036604 0.036604 0.594509 Sc\n0.992168 0.992168 0.651175 Sc\n0.995995 0.995995 0.750601 Sc\n0.008068 0.008068 0.698790 Sc\n0.995590 0.995590 0.800661 Sc\n0.981230 0.981230 0.852815 Sc\n0.985743 0.985743 0.952138 Sc\n0.974114 0.974114 0.903883 Sc\n0.971029 0.971029 0.004346 V\n0.992475 0.992475 0.051129 V\n0.009096 0.009096 0.098636 V\n0.028041 0.028041 0.145794 V\n0.013417 0.013417 0.197987 V\n0.019823 0.019823 0.297027 V\n0.994715 0.994715 0.250793 V\n0.999248 0.999248 0.350113 V\n0.031273 0.031273 0.395309 V\n0.042796 0.042796 0.443581 V\n0.231209 0.231209 0.015319 O\n0.214646 0.214646 0.067803 O\n0.728691 0.728691 0.040696 O\n0.266680 0.266680 0.109998 O\n0.721496 0.721496 0.091776 O\n0.228996 0.228996 0.165651 O\n0.764506 0.764506 0.135324 O\n0.683125 0.683125 0.197531 O\n0.262757 0.262757 0.260587 O\n0.799154 0.799154 0.230127 O\n0.737437 0.737437 0.289384 O\n0.267248 0.267248 0.359913 O\n0.243813 0.243813 0.413428 O\n0.804881 0.804881 0.329268 O\n0.761299 0.761299 0.385805 O\n0.296771 0.296771 0.455484 O\n0.743705 0.743705 0.438444 O\n0.754320 0.754320 0.486852 O\n0.282306 0.282306 0.557654 O\n0.821777 0.821777 0.526733 O\n0.234707 0.234707 0.614794 O\n0.265549 0.265549 0.660168 O\n0.762595 0.762595 0.585611 O\n0.240539 0.240539 0.713919 O\n0.791378 0.791378 0.631293 O\n0.249326 0.249326 0.762601 O\n0.747770 0.747770 0.687834 O\n0.238210 0.238210 0.814269 O\n0.754945 0.754945 0.736758 O\n0.745379 0.745379 0.788193 O\n0.242265 0.242265 0.863660 O\n0.747546 0.747546 0.837868 O\n0.219896 0.219896 0.917016 O\n0.736737 0.736737 0.889490 O\n0.170450 0.170450 0.974432 O\n0.700935 0.700935 0.944860 O\n0.662971 0.662971 0.000554 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Sc",
"V",
"O"
],
"chemical_system": "O-Sc-V",
"density": 4.159032711696924,
"density_atomic": 0.09204914515754388,
"volume": 619.234430721148,
"volume_molar": 6.542310360072319,
"formula_full": "Sc10 V10 O37",
"formula_reduced": "Sc10V10O37",
"formula_anonymous": "A10B10C37",
"energy": -490.8233790499999,
"energy_per_atom": -8.610936474561402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.40437905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.3385212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.689000Z",
"spacegroup": 160
},
{
"id": "mp-1209233",
"created_at": "2022-09-04T14:45:30.813858Z",
"structure_string": "Sc22 Ga20\n1.0\n-5.228870 5.228870 7.676117\n5.228870 -5.228870 7.676117\n5.228870 5.228870 -7.676117\nSc Ga\n22 20\ndirect\n0.167817 0.167817 0.000000 Sc\n0.832183 0.832183 0.000000 Sc\n0.324615 0.324615 0.649230 Sc\n0.675385 0.675385 0.350770 Sc\n0.324615 0.675385 0.000000 Sc\n0.675385 0.324615 0.000000 Sc\n0.434173 0.105398 0.328774 Sc\n0.565827 0.894602 0.671226 Sc\n0.776624 0.105398 0.671226 Sc\n0.105398 0.776624 0.671226 Sc\n0.223376 0.894602 0.328774 Sc\n0.894602 0.223376 0.328774 Sc\n0.105398 0.434173 0.328774 Sc\n0.894602 0.565827 0.671226 Sc\n0.561508 0.314377 0.247131 Sc\n0.438492 0.685623 0.752869 Sc\n0.067247 0.314377 0.752869 Sc\n0.314377 0.067247 0.752869 Sc\n0.932753 0.685623 0.247131 Sc\n0.685623 0.932753 0.247131 Sc\n0.314377 0.561508 0.247131 Sc\n0.685623 0.438492 0.752869 Sc\n0.382722 0.382722 0.412919 Ga\n0.617278 0.617278 0.587081 Ga\n0.969803 0.969803 0.587081 Ga\n0.382722 0.969803 0.000000 Ga\n0.030197 0.617278 0.000000 Ga\n0.030197 0.030197 0.412919 Ga\n0.617278 0.030197 0.000000 Ga\n0.969803 0.382722 0.000000 Ga\n0.391581 0.391581 0.000000 Ga\n0.608419 0.608419 0.000000 Ga\n0.125778 0.125778 0.251555 Ga\n0.874222 0.874222 0.748445 Ga\n0.125778 0.874222 0.000000 Ga\n0.874222 0.125778 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.132883 0.632883 Ga\n0.500000 0.867117 0.367117 Ga\n0.132883 0.500000 0.632883 Ga\n0.867117 0.500000 0.367117 Ga\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Sc",
"Ga"
],
"chemical_system": "Ga-Sc",
"density": 4.714603531860658,
"density_atomic": 0.050030175265850296,
"volume": 839.4933612928686,
"volume_molar": 12.037017116169501,
"formula_full": "Sc22 Ga20",
"formula_reduced": "Sc11Ga10",
"formula_anonymous": "A10B11",
"energy": -224.42240682,
"energy_per_atom": -5.343390638571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.42240682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0978705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.844000Z",
"spacegroup": 139
},
{
"id": "mp-16475",
"created_at": "2022-09-04T14:43:16.321018Z",
"structure_string": "Sr22 Sb20\n1.0\n-6.283637 6.283637 9.243327\n6.283637 -6.283637 9.243327\n6.283637 6.283637 -9.243327\nSr Sb\n22 20\ndirect\n0.810277 0.060621 0.250344 Sr\n0.810277 0.559933 0.749656 Sr\n0.060621 0.810277 0.250344 Sr\n0.559933 0.810277 0.749656 Sr\n0.189723 0.939379 0.749656 Sr\n0.189723 0.440067 0.250344 Sr\n0.939379 0.189723 0.749656 Sr\n0.440067 0.189723 0.250344 Sr\n0.169106 0.169106 0.338211 Sr\n0.830894 0.830894 0.661789 Sr\n0.169106 0.830894 0.000000 Sr\n0.830894 0.169106 0.000000 Sr\n0.655275 0.655275 0.000000 Sr\n0.344725 0.344725 0.000000 Sr\n0.604870 0.939581 0.334711 Sr\n0.604870 0.270159 0.665289 Sr\n0.939581 0.604870 0.334711 Sr\n0.270159 0.604870 0.665289 Sr\n0.395130 0.060419 0.665289 Sr\n0.395130 0.729841 0.334711 Sr\n0.060419 0.395130 0.665289 Sr\n0.729841 0.395130 0.334711 Sr\n0.353690 0.000000 0.353690 Sb\n0.646310 0.000000 0.646310 Sb\n0.000000 0.646310 0.646310 Sb\n0.000000 0.353690 0.353690 Sb\n0.878099 0.878099 0.000000 Sb\n0.121901 0.121901 0.000000 Sb\n0.378804 0.378804 0.757608 Sb\n0.621196 0.621196 0.242392 Sb\n0.378804 0.621196 0.000000 Sb\n0.621196 0.378804 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.889089 0.889089 0.419472 Sb\n0.469617 0.469617 0.580528 Sb\n0.889089 0.469617 0.000000 Sb\n0.469617 0.889089 0.000000 Sb\n0.110911 0.110911 0.580528 Sb\n0.530383 0.530383 0.419472 Sb\n0.110911 0.530383 0.000000 Sb\n0.530383 0.110911 0.000000 Sb\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Sr",
"Sb"
],
"chemical_system": "Sb-Sr",
"density": 4.962584314331517,
"density_atomic": 0.02876992999865247,
"volume": 1459.8575666317993,
"volume_molar": 20.932066085256604,
"formula_full": "Sr22 Sb20",
"formula_reduced": "Sr11Sb10",
"formula_anonymous": "A10B11",
"energy": -164.59697942,
"energy_per_atom": -3.9189757004761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.75697942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9029393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.340000Z",
"spacegroup": 139
},
{
"id": "mp-27298",
"created_at": "2022-09-04T14:40:03.414456Z",
"structure_string": "Ca22 Bi20\n1.0\n-6.186498 6.186498 8.940472\n6.186498 -6.186498 8.940472\n6.186498 6.186498 -8.940472\nCa Bi\n22 20\ndirect\n0.441414 0.190750 0.250663 Ca\n0.190750 0.940087 0.749337 Ca\n0.190750 0.441414 0.250663 Ca\n0.558586 0.809250 0.749337 Ca\n0.059913 0.809250 0.250663 Ca\n0.809250 0.059913 0.250663 Ca\n0.809250 0.558586 0.749337 Ca\n0.940087 0.190750 0.749337 Ca\n0.160079 0.160079 0.320158 Ca\n0.160079 0.839921 0.000000 Ca\n0.839921 0.160079 0.000000 Ca\n0.839921 0.839921 0.679842 Ca\n0.335641 0.335641 0.000000 Ca\n0.664359 0.664359 0.000000 Ca\n0.737913 0.396464 0.341448 Ca\n0.396464 0.055016 0.658552 Ca\n0.396464 0.737913 0.341448 Ca\n0.262087 0.603536 0.658552 Ca\n0.944984 0.603536 0.341448 Ca\n0.603536 0.944984 0.341448 Ca\n0.603536 0.262087 0.658552 Ca\n0.055016 0.396464 0.658552 Ca\n0.000000 0.347754 0.347754 Bi\n0.347754 0.000000 0.347754 Bi\n0.652246 0.000000 0.652246 Bi\n0.000000 0.652246 0.652246 Bi\n0.128023 0.128023 0.000000 Bi\n0.871977 0.871977 0.000000 Bi\n0.369119 0.369119 0.738238 Bi\n0.369119 0.630881 0.000000 Bi\n0.630881 0.369119 0.000000 Bi\n0.630881 0.630881 0.261762 Bi\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.531958 0.531958 0.408994 Bi\n0.531958 0.122964 0.000000 Bi\n0.122964 0.531958 0.000000 Bi\n0.468042 0.877036 0.000000 Bi\n0.877036 0.468042 0.000000 Bi\n0.877036 0.877036 0.408994 Bi\n0.468042 0.468042 0.591006 Bi\n0.122964 0.122964 0.591006 Bi\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ca",
"Bi"
],
"chemical_system": "Bi-Ca",
"density": 6.140490227563676,
"density_atomic": 0.03068591643095807,
"volume": 1368.7060673093506,
"volume_molar": 19.625096658102247,
"formula_full": "Ca22 Bi20",
"formula_reduced": "Ca11Bi10",
"formula_anonymous": "A10B11",
"energy": -155.78914657,
"energy_per_atom": -3.70926539452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.78914657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.173000Z",
"spacegroup": 139
},
{
"id": "mp-9994",
"created_at": "2022-09-04T14:40:02.168937Z",
"structure_string": "Ho22 Ge20\n1.0\n-5.454791 5.454791 8.206520\n5.454791 -5.454791 8.206520\n5.454791 5.454791 -8.206520\nHo Ge\n22 20\ndirect\n0.809820 0.061995 0.252176 Ho\n0.809820 0.557644 0.747824 Ho\n0.061995 0.809820 0.252176 Ho\n0.557644 0.809820 0.747824 Ho\n0.190180 0.938005 0.747824 Ho\n0.190180 0.442356 0.252176 Ho\n0.938005 0.190180 0.747824 Ho\n0.442356 0.190180 0.252176 Ho\n0.177548 0.177548 0.355095 Ho\n0.822452 0.822452 0.644905 Ho\n0.177548 0.822452 0.000000 Ho\n0.822452 0.177548 0.000000 Ho\n0.660009 0.660009 0.000000 Ho\n0.339991 0.339991 0.000000 Ho\n0.602573 0.926624 0.324051 Ho\n0.602573 0.278522 0.675949 Ho\n0.926624 0.602573 0.324051 Ho\n0.278522 0.602573 0.675949 Ho\n0.397427 0.073376 0.675949 Ho\n0.397427 0.721478 0.324051 Ho\n0.073376 0.397427 0.675949 Ho\n0.721478 0.397427 0.324051 Ho\n0.360577 0.000000 0.360577 Ge\n0.639423 0.000000 0.639423 Ge\n0.000000 0.639423 0.639423 Ge\n0.000000 0.360577 0.360577 Ge\n0.887061 0.887061 0.000000 Ge\n0.112939 0.112939 0.000000 Ge\n0.379962 0.379962 0.759924 Ge\n0.620038 0.620038 0.240076 Ge\n0.379962 0.620038 0.000000 Ge\n0.620038 0.379962 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.891011 0.891011 0.419679 Ge\n0.471332 0.471332 0.580321 Ge\n0.891011 0.471332 0.000000 Ge\n0.471332 0.891011 0.000000 Ge\n0.108989 0.108989 0.580321 Ge\n0.528668 0.528668 0.419679 Ge\n0.108989 0.528668 0.000000 Ge\n0.528668 0.108989 0.000000 Ge\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ho",
"Ge"
],
"chemical_system": "Ge-Ho",
"density": 8.638649682119626,
"density_atomic": 0.043000552554335596,
"volume": 976.7316349465208,
"volume_molar": 14.004798548554483,
"formula_full": "Ho22 Ge20",
"formula_reduced": "Ho11Ge10",
"formula_anonymous": "A10B11",
"energy": -228.75065876,
"energy_per_atom": -5.4464442561904765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.75065876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0321921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.246000Z",
"spacegroup": 139
},
{
"id": "mp-799417",
"created_at": "2022-09-04T14:41:21.025626Z",
"structure_string": "Fe10 O11\n1.0\n6.879703 0.000000 0.000000\n-2.036515 6.495681 0.000000\n-0.783712 -1.678472 5.023097\nFe O\n10 11\ndirect\n0.654509 0.913580 0.182438 Fe\n0.816151 0.443131 0.084517 Fe\n0.267039 0.829586 0.361119 Fe\n0.444110 0.350754 0.264511 Fe\n0.903725 0.726220 0.560072 Fe\n0.096275 0.273780 0.439928 Fe\n0.555890 0.649246 0.735489 Fe\n0.732961 0.170414 0.638881 Fe\n0.183849 0.556869 0.915483 Fe\n0.345491 0.086420 0.817562 Fe\n0.945188 0.831661 0.285922 O\n0.336223 0.937834 0.093734 O\n0.500000 0.500000 0.000000 O\n0.775438 0.325704 0.347468 O\n0.575782 0.759493 0.448699 O\n0.125034 0.425132 0.171752 O\n0.224562 0.674296 0.652532 O\n0.874966 0.574868 0.828248 O\n0.424218 0.240507 0.551301 O\n0.054812 0.168339 0.714078 O\n0.663777 0.062166 0.906266 O\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.433022284851316,
"density_atomic": 0.09355205918126061,
"volume": 224.47394727369618,
"volume_molar": 6.4372081306429365,
"formula_full": "Fe10 O11",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -156.41858716,
"energy_per_atom": -7.4485041504761895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.30158715999998,
"band_gap": 0.1862999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.714000Z",
"spacegroup": 2
},
{
"id": "mp-1201140",
"created_at": "2022-09-04T14:41:49.890693Z",
"structure_string": "Tb22 Sn20\n1.0\n-5.850779 5.850779 8.597772\n5.850779 -5.850779 8.597772\n5.850779 5.850779 -8.597772\nTb Sn\n22 20\ndirect\n0.811135 0.063014 0.251879 Tb\n0.811135 0.559256 0.748121 Tb\n0.063014 0.811135 0.251879 Tb\n0.559256 0.811135 0.748121 Tb\n0.188865 0.936986 0.748121 Tb\n0.188865 0.440744 0.251879 Tb\n0.936986 0.188865 0.748121 Tb\n0.440744 0.188865 0.251879 Tb\n0.174425 0.174425 0.348851 Tb\n0.825575 0.825575 0.651149 Tb\n0.174425 0.825575 0.000000 Tb\n0.825575 0.174425 0.000000 Tb\n0.663089 0.663089 0.000000 Tb\n0.336911 0.336911 0.000000 Tb\n0.602099 0.931247 0.329147 Tb\n0.602099 0.272952 0.670853 Tb\n0.931247 0.602099 0.329147 Tb\n0.272952 0.602099 0.670853 Tb\n0.397901 0.068753 0.670853 Tb\n0.397901 0.727048 0.329147 Tb\n0.068753 0.397901 0.670853 Tb\n0.727048 0.397901 0.329147 Tb\n0.356640 0.000000 0.356640 Sn\n0.643360 0.000000 0.643360 Sn\n0.000000 0.643360 0.643360 Sn\n0.000000 0.356640 0.356640 Sn\n0.888316 0.888316 0.000000 Sn\n0.111684 0.111684 0.000000 Sn\n0.370573 0.370573 0.741145 Sn\n0.629427 0.629427 0.258855 Sn\n0.370573 0.629427 0.000000 Sn\n0.629427 0.370573 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.883024 0.883024 0.414038 Sn\n0.468986 0.468986 0.585962 Sn\n0.883024 0.468986 0.000000 Sn\n0.468986 0.883024 0.000000 Sn\n0.116976 0.116976 0.585962 Sn\n0.531014 0.531014 0.414038 Sn\n0.116976 0.531014 0.000000 Sn\n0.531014 0.116976 0.000000 Sn\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Tb",
"Sn"
],
"chemical_system": "Sn-Tb",
"density": 8.280473185769727,
"density_atomic": 0.03567598618878121,
"volume": 1177.262480643281,
"volume_molar": 16.880096118810982,
"formula_full": "Tb22 Sn20",
"formula_reduced": "Tb11Sn10",
"formula_anonymous": "A10B11",
"energy": -213.48087095,
"energy_per_atom": -5.082877879761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.48087095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.119645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 139
},
{
"id": "mp-684733",
"created_at": "2022-09-04T14:40:40.565318Z",
"structure_string": "Ti20 O22\n1.0\n6.705412 0.000000 0.000000\n-2.235642 6.426032 0.000000\n-2.800567 -1.895537 9.862361\nTi O\n20 22\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.126166 0.183235 0.945052 Ti\n0.335074 0.090067 0.739812 Ti\n0.975317 0.279829 0.702950 Ti\n0.129263 0.191967 0.433014 Ti\n0.758630 0.361570 0.388907 Ti\n0.976317 0.283227 0.196590 Ti\n0.609387 0.469276 0.154309 Ti\n0.757143 0.340999 0.889217 Ti\n0.390613 0.530724 0.845691 Ti\n0.598077 0.468826 0.636209 Ti\n0.241370 0.638430 0.611093 Ti\n0.401923 0.531174 0.363791 Ti\n0.024683 0.720171 0.297050 Ti\n0.242857 0.659001 0.110783 Ti\n0.873834 0.816765 0.054948 Ti\n0.023683 0.716773 0.803410 Ti\n0.870737 0.808033 0.566986 Ti\n0.664926 0.909933 0.260188 Ti\n0.098072 0.485030 0.402354 O\n0.901034 0.522418 0.095116 O\n0.098966 0.477582 0.904884 O\n0.722993 0.629014 0.848070 O\n0.901928 0.514970 0.597646 O\n0.542861 0.734564 0.566370 O\n0.732405 0.662936 0.356560 O\n0.364399 0.821995 0.307840 O\n0.538604 0.714457 0.055583 O\n0.171420 0.901160 0.009054 O\n0.368931 0.817872 0.803877 O\n0.998873 0.998678 0.753743 O\n0.176751 0.906841 0.519505 O\n0.823249 0.093159 0.480495 O\n0.001127 0.001322 0.246257 O\n0.631069 0.182128 0.196123 O\n0.828580 0.098840 0.990946 O\n0.461396 0.285543 0.944417 O\n0.635601 0.178005 0.692160 O\n0.267595 0.337064 0.643440 O\n0.457139 0.265436 0.433630 O\n0.277007 0.370986 0.151930 O\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 5.116204652109295,
"density_atomic": 0.09883255979102323,
"volume": 424.9611675424274,
"volume_molar": 6.093276115415336,
"formula_full": "Ti20 O22",
"formula_reduced": "Ti10O11",
"formula_anonymous": "A10B11",
"energy": -386.7218334,
"energy_per_atom": -9.2076627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.6078334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.830000Z",
"spacegroup": 2
}
]
}