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_gap_direct&page=11533",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11531",
"results": [
{
"id": "mp-531778",
"created_at": "2022-09-04T14:43:38.497472Z",
"structure_string": "Mg34 As12 O64\n1.0\n12.188769 0.000000 0.000000\n0.000000 9.960817 0.000000\n0.000000 3.758974 9.921142\nMg As O\n34 12 64\ndirect\n0.500020 0.744323 0.245846 Mg\n0.620633 0.745137 0.005308 Mg\n0.499399 0.265634 0.247131 Mg\n0.500000 0.000000 0.500000 Mg\n0.241687 0.998853 0.501676 Mg\n0.620996 0.001685 0.239917 Mg\n0.500601 0.734366 0.752869 Mg\n0.251721 0.734506 0.756192 Mg\n0.375194 0.735145 0.505387 Mg\n0.379367 0.254863 0.994692 Mg\n0.499980 0.255677 0.754154 Mg\n0.250530 0.268549 0.743884 Mg\n0.258313 0.998853 0.001676 Mg\n0.000000 0.000000 0.000000 Mg\n0.379004 0.998315 0.760083 Mg\n0.248279 0.734506 0.256192 Mg\n0.999399 0.734366 0.252869 Mg\n0.124806 0.735145 0.005387 Mg\n0.120633 0.254863 0.494692 Mg\n0.249470 0.268549 0.243884 Mg\n0.000020 0.255677 0.254154 Mg\n0.879004 0.001685 0.739917 Mg\n0.758313 0.001147 0.498324 Mg\n0.120996 0.998315 0.260083 Mg\n0.999980 0.744323 0.745846 Mg\n0.750530 0.731451 0.756116 Mg\n0.879367 0.745137 0.505308 Mg\n0.875194 0.264855 0.994613 Mg\n0.000601 0.265634 0.747131 Mg\n0.751721 0.265494 0.743808 Mg\n0.741687 0.001147 0.998324 Mg\n0.749470 0.731451 0.256116 Mg\n0.624806 0.264855 0.494613 Mg\n0.748279 0.265494 0.243808 Mg\n0.626125 0.999423 0.748911 As\n0.373875 0.000577 0.251089 As\n0.375198 0.423342 0.443339 As\n0.126125 0.000577 0.751089 As\n0.624802 0.576658 0.556661 As\n0.124802 0.423342 0.943339 As\n0.873875 0.999423 0.248911 As\n0.374711 0.577775 0.057027 As\n0.874711 0.422225 0.442973 As\n0.125289 0.577775 0.557027 As\n0.625289 0.422225 0.942973 As\n0.875198 0.576658 0.056661 As\n0.480660 0.120642 0.149096 O\n0.632398 0.121027 0.844249 O\n0.375346 0.612248 0.379369 O\n0.490129 0.633579 0.115466 O\n0.490717 0.367124 0.383882 O\n0.624578 0.366508 0.115208 O\n0.516409 0.116015 0.636622 O\n0.234893 0.115864 0.639475 O\n0.624174 0.134290 0.371752 O\n0.372913 0.114567 0.361650 O\n0.375826 0.865710 0.628248 O\n0.483591 0.883985 0.363378 O\n0.375422 0.633492 0.884792 O\n0.124654 0.612248 0.879369 O\n0.509283 0.632876 0.616118 O\n0.241327 0.632563 0.616129 O\n0.509871 0.366421 0.884534 O\n0.241025 0.368164 0.885540 O\n0.624654 0.387752 0.620631 O\n0.377354 0.368146 0.615159 O\n0.265107 0.115864 0.139475 O\n0.983591 0.116015 0.136622 O\n0.367132 0.142199 0.863626 O\n0.127087 0.114567 0.861650 O\n0.367602 0.878973 0.155751 O\n0.124174 0.865710 0.128248 O\n0.519340 0.879358 0.850904 O\n0.237239 0.884823 0.867222 O\n0.124578 0.633492 0.384792 O\n0.874955 0.610666 0.380402 O\n0.258673 0.632563 0.116129 O\n0.990717 0.632876 0.116118 O\n0.258975 0.368164 0.385540 O\n0.990129 0.366421 0.384534 O\n0.374955 0.389334 0.119598 O\n0.122646 0.368146 0.115159 O\n0.019340 0.120642 0.649096 O\n0.737239 0.115177 0.632778 O\n0.132868 0.142199 0.363626 O\n0.867602 0.121027 0.344249 O\n0.132398 0.878973 0.655751 O\n0.867132 0.857801 0.636374 O\n0.262761 0.884823 0.367222 O\n0.980660 0.879358 0.350904 O\n0.877354 0.631854 0.884841 O\n0.625045 0.610666 0.880402 O\n0.009871 0.633579 0.615466 O\n0.741025 0.631836 0.614460 O\n0.009283 0.367124 0.883882 O\n0.741327 0.367437 0.883871 O\n0.125045 0.389334 0.619598 O\n0.875422 0.366508 0.615208 O\n0.762761 0.115177 0.132778 O\n0.875826 0.134290 0.871752 O\n0.872913 0.885433 0.138350 O\n0.632868 0.857801 0.136374 O\n0.016409 0.883985 0.863378 O\n0.734893 0.884136 0.860525 O\n0.622646 0.631854 0.384841 O\n0.758975 0.631836 0.114460 O\n0.758673 0.367437 0.383871 O\n0.875346 0.387752 0.120631 O\n0.627087 0.885433 0.638350 O\n0.765107 0.884136 0.360525 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.7902608457078117,
"density_atomic": 0.09132216770217895,
"volume": 1204.5268171768923,
"volume_molar": 6.594390947485483,
"formula_full": "Mg34 As12 O64",
"formula_reduced": "Mg17(As3O16)2",
"formula_anonymous": "A6B17C32",
"energy": -713.83765081,
"energy_per_atom": -6.489433189181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.86965081,
"band_gap": 3.1126000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 14
},
{
"id": "mp-1104284",
"created_at": "2022-09-04T14:43:38.786805Z",
"structure_string": "Dy1 Ga6 Fe6\n1.0\n-5.029982 0.000000 0.000000\n-2.514991 -4.262083 4.358818\n-2.514991 4.262083 4.358818\nDy Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.665401 0.334599 Ga\n0.000000 0.334599 0.665401 Ga\n0.343084 0.656916 0.656916 Ga\n0.656916 0.343084 0.343084 Ga\n0.319366 0.180634 0.180634 Ga\n0.680634 0.819366 0.819366 Ga\n0.500000 0.245722 0.754278 Fe\n0.500000 0.754278 0.245722 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Fe"
],
"chemical_system": "Dy-Fe-Ga",
"density": 8.137928778161804,
"density_atomic": 0.06955947365679262,
"volume": 186.89043082962613,
"volume_molar": 8.657542162715785,
"formula_full": "Dy1 Ga6 Fe6",
"formula_reduced": "Dy(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -77.76088145,
"energy_per_atom": -5.981606265384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.76088145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1003807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.377000Z",
"spacegroup": 71
},
{
"id": "mp-685459",
"created_at": "2022-09-04T14:43:38.047758Z",
"structure_string": "Na48 Be24 H45\n1.0\n8.350557 0.000000 0.000000\n-2.608403 8.352755 0.000000\n-0.004210 -0.612187 27.509708\nNa Be H\n48 24 45\ndirect\n0.776592 0.970392 0.858572 Na\n0.771116 0.990175 0.524730 Na\n0.773047 0.987527 0.188779 Na\n0.619718 0.618267 0.927020 Na\n0.637270 0.639515 0.594671 Na\n0.472521 0.765659 0.360145 Na\n0.375314 0.871990 0.907326 Na\n0.467404 0.766948 0.692004 Na\n0.635532 0.638006 0.262595 Na\n0.486686 0.763224 0.028087 Na\n0.386065 0.884867 0.573152 Na\n0.386254 0.883539 0.240840 Na\n0.279394 0.464941 0.525624 Na\n0.271422 0.487476 0.856359 Na\n0.119520 0.626205 0.760667 Na\n0.020088 0.743818 0.973325 Na\n0.028033 0.729206 0.638514 Na\n0.873526 0.874361 0.734751 Na\n0.876371 0.876562 0.405790 Na\n0.277040 0.471955 0.193843 Na\n0.126572 0.623821 0.427923 Na\n0.127776 0.628287 0.095875 Na\n0.025828 0.730113 0.306855 Na\n0.877337 0.873376 0.074001 Na\n0.734831 0.521537 0.807151 Na\n0.734976 0.522856 0.474810 Na\n0.736404 0.523961 0.142822 Na\n0.135093 0.137408 0.928200 Na\n0.119193 0.116352 0.594570 Na\n0.121123 0.118383 0.259790 Na\n0.985865 0.262770 0.694940 Na\n0.984790 0.271120 0.356626 Na\n0.886069 0.383535 0.906185 Na\n0.874532 0.371579 0.573533 Na\n0.875915 0.373271 0.239690 Na\n0.969170 0.267671 0.025971 Na\n0.627962 0.128597 0.761773 Na\n0.624379 0.127827 0.428347 Na\n0.620199 0.126888 0.094017 Na\n0.527333 0.229856 0.972314 Na\n0.519942 0.244831 0.640164 Na\n0.519756 0.244417 0.305253 Na\n0.376687 0.373406 0.740808 Na\n0.375285 0.373802 0.403278 Na\n0.373839 0.373973 0.069018 Na\n0.236695 0.023530 0.809168 Na\n0.235747 0.018777 0.474026 Na\n0.234979 0.019864 0.141064 Na\n0.730653 0.982514 0.969121 Be\n0.733664 0.996139 0.638638 Be\n0.731804 0.992865 0.303613 Be\n0.489979 0.740041 0.801677 Be\n0.495605 0.750971 0.475256 Be\n0.495221 0.750661 0.140394 Be\n0.235500 0.496369 0.972236 Be\n0.229085 0.480782 0.635091 Be\n0.241490 0.489804 0.304139 Be\n0.019280 0.754903 0.861995 Be\n0.010251 0.764175 0.530016 Be\n0.010449 0.761764 0.197726 Be\n0.989318 0.235150 0.467159 Be\n0.994276 0.243012 0.135762 Be\n0.766982 0.504344 0.363482 Be\n0.993246 0.247545 0.806954 Be\n0.775089 0.501641 0.695494 Be\n0.755825 0.518147 0.028792 Be\n0.512361 0.264039 0.863927 Be\n0.521506 0.249108 0.529053 Be\n0.517604 0.253547 0.194754 Be\n0.256608 0.017881 0.695291 Be\n0.259121 0.016356 0.361651 Be\n0.274554 0.001959 0.029380 Be\n0.641841 0.882276 0.931387 H\n0.624428 0.860024 0.780380 H\n0.608761 0.855190 0.443264 H\n0.617316 0.859515 0.112341 H\n0.343461 0.622203 0.944830 H\n0.337142 0.627801 0.618001 H\n0.097863 0.878240 0.896054 H\n0.110147 0.864295 0.566417 H\n0.343428 0.627192 0.280447 H\n0.110880 0.862557 0.233993 H\n0.392957 0.634343 0.765582 H\n0.163102 0.862835 0.710879 H\n0.399367 0.605166 0.453140 H\n0.395000 0.616136 0.113569 H\n0.156099 0.868766 0.380040 H\n0.153515 0.870043 0.050401 H\n0.142071 0.380511 0.597015 H\n0.135965 0.382052 0.270517 H\n0.116655 0.358624 0.779800 H\n0.859137 0.615653 0.731137 H\n0.860519 0.617111 0.398241 H\n0.868623 0.605888 0.064714 H\n0.129842 0.357935 0.450267 H\n0.124799 0.361403 0.112563 H\n0.869056 0.649505 0.880320 H\n0.888705 0.630969 0.549654 H\n0.887060 0.632535 0.218755 H\n0.594926 0.384918 0.559509 H\n0.837127 0.129659 0.951898 H\n0.842354 0.119367 0.610521 H\n0.845996 0.129730 0.281910 H\n0.611324 0.362968 0.900797 H\n0.597391 0.379069 0.228084 H\n0.894215 0.116521 0.778554 H\n0.896127 0.140122 0.428218 H\n0.894312 0.133450 0.100919 H\n0.654690 0.369663 0.385931 H\n0.653965 0.369881 0.716530 H\n0.662107 0.363130 0.044242 H\n0.369205 0.107519 0.397724 H\n0.359261 0.115429 0.064970 H\n0.368878 0.106132 0.731302 H\n0.388388 0.132944 0.883967 H\n0.364122 0.155252 0.546546 H\n0.370711 0.147716 0.214604 H\n",
"nsites": 117,
"nelements": 3,
"elements": [
"Na",
"Be",
"H"
],
"chemical_system": "Be-H-Na",
"density": 1.1814110707977614,
"density_atomic": 0.060975404956488136,
"volume": 1918.8064447212912,
"volume_molar": 9.876344018210919,
"formula_full": "Na48 Be24 H45",
"formula_reduced": "Na16Be8H15",
"formula_anonymous": "A8B15C16",
"energy": -294.68486703,
"energy_per_atom": -2.5186740771794875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.62986703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3660838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.435000Z",
"spacegroup": 1
},
{
"id": "mp-1045656",
"created_at": "2022-09-04T14:43:38.225890Z",
"structure_string": "Y1 Cu3 Sn4 O12\n1.0\n-3.895001 3.895001 3.895001\n3.895001 -3.895001 3.895001\n3.895001 3.895001 -3.895001\nY Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.296870 0.128636 0.831765 O\n0.703130 0.871364 0.168235 O\n0.703130 0.534895 0.831765 O\n0.465105 0.168235 0.296870 O\n0.168235 0.296870 0.465105 O\n0.831765 0.296870 0.128636 O\n0.871364 0.168235 0.703130 O\n0.831765 0.703130 0.534895 O\n0.296870 0.465105 0.168235 O\n0.534895 0.831765 0.703130 O\n0.168235 0.703130 0.871364 O\n0.128636 0.831765 0.296870 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-O-Sn-Y",
"density": 6.648603011752376,
"density_atomic": 0.08461498539290736,
"volume": 236.36475155234677,
"volume_molar": 7.117109022753303,
"formula_full": "Y1 Cu3 Sn4 O12",
"formula_reduced": "YCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -132.00410191999998,
"energy_per_atom": -6.600205095999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.76010191999998,
"band_gap": 0.3119000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0349599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.727000Z",
"spacegroup": 204
},
{
"id": "mp-1225019",
"created_at": "2022-09-04T14:43:38.289999Z",
"structure_string": "Fe5 Ni1 O8\n1.0\n5.226840 -3.015382 0.000000\n5.226840 3.015382 0.000000\n3.487256 0.000000 4.924575\nFe Ni O\n5 1 8\ndirect\n0.124206 0.124206 0.124206 Fe\n0.875794 0.875793 0.875793 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Ni\n0.256008 0.256008 0.256008 O\n0.730471 0.255096 0.255096 O\n0.255096 0.255096 0.730471 O\n0.255096 0.730471 0.255096 O\n0.743992 0.743992 0.743992 O\n0.269529 0.744904 0.744904 O\n0.744904 0.744904 0.269529 O\n0.744904 0.269529 0.744904 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 4.9839558832804345,
"density_atomic": 0.09018778896680413,
"volume": 155.23165785950303,
"volume_molar": 6.677334957414912,
"formula_full": "Fe5 Ni1 O8",
"formula_reduced": "Fe5NiO8",
"formula_anonymous": "AB5C8",
"energy": -109.11327935,
"energy_per_atom": -7.793805667857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.79627935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.923000Z",
"spacegroup": 166
},
{
"id": "mp-36940",
"created_at": "2022-09-04T14:43:38.433155Z",
"structure_string": "Mg2 C4 N4\n1.0\n6.236448 0.000000 0.000000\n0.000000 6.236448 0.000000\n0.000000 0.000000 6.236665\nMg C N\n2 4 4\ndirect\n0.000000 0.000000 0.241378 Mg\n0.500000 0.500000 0.741378 Mg\n0.800512 0.800512 0.447809 C\n0.199488 0.199488 0.447809 C\n0.300512 0.699488 0.947809 C\n0.699488 0.300512 0.947809 C\n0.807458 0.192542 0.056502 N\n0.192542 0.807458 0.056502 N\n0.307458 0.307458 0.556502 N\n0.692542 0.692542 0.556502 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"C",
"N"
],
"chemical_system": "C-Mg-N",
"density": 1.0452088617239443,
"density_atomic": 0.04122616833601985,
"volume": 242.56438091683788,
"volume_molar": 14.607568452434554,
"formula_full": "Mg2 C4 N4",
"formula_reduced": "Mg(CN)2",
"formula_anonymous": "AB2C2",
"energy": -75.83711071,
"energy_per_atom": -7.583711071000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.39311071,
"band_gap": 6.162699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.066000Z",
"spacegroup": 102
},
{
"id": "mp-6485",
"created_at": "2022-09-04T14:43:38.711969Z",
"structure_string": "La6 Si2 Ag2 Se14\n1.0\n5.458076 -9.453664 0.000000\n5.458076 9.453664 0.000000\n0.000000 0.000000 6.125784\nLa Si Ag Se\n6 2 2 14\ndirect\n0.124661 0.357236 0.740183 La\n0.767424 0.124661 0.240183 La\n0.357236 0.232576 0.240183 La\n0.642764 0.767424 0.740183 La\n0.232576 0.875339 0.740183 La\n0.875339 0.642764 0.240183 La\n0.333333 0.666667 0.329933 Si\n0.666667 0.333333 0.829933 Si\n0.000000 0.000000 0.193817 Ag\n0.000000 0.000000 0.693817 Ag\n0.523143 0.111275 0.977392 Se\n0.476857 0.888725 0.477392 Se\n0.111275 0.588131 0.477392 Se\n0.588131 0.476857 0.977392 Se\n0.092516 0.267774 0.226154 Se\n0.824741 0.092516 0.726154 Se\n0.411869 0.523143 0.477392 Se\n0.888725 0.411869 0.977392 Se\n0.333333 0.666667 0.958911 Se\n0.666667 0.333333 0.458911 Se\n0.907484 0.732226 0.726154 Se\n0.175259 0.907484 0.226154 Se\n0.732226 0.824741 0.226154 Se\n0.267774 0.175259 0.726154 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Si",
"Ag",
"Se"
],
"chemical_system": "Ag-La-Se-Si",
"density": 5.807152774765752,
"density_atomic": 0.03796468716719313,
"volume": 632.1664101775979,
"volume_molar": 15.862479607639132,
"formula_full": "La6 Si2 Ag2 Se14",
"formula_reduced": "La3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy": -136.35776705,
"energy_per_atom": -5.681573627083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.74976705,
"band_gap": 1.6531000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.040000Z",
"spacegroup": 173
},
{
"id": "mp-1301741",
"created_at": "2022-09-04T14:43:38.734098Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-3.037560 5.324249 -0.038558\n0.059189 -3.550685 4.994770\n6.344842 7.219348 5.151868\nLi Mn Te O\n4 6 2 16\ndirect\n0.866997 0.939338 0.210435 Li\n0.868448 0.431007 0.710389 Li\n0.131542 0.569021 0.289536 Li\n0.133010 0.060774 0.789512 Li\n0.499982 0.499901 0.000004 Mn\n0.500099 0.500150 0.500019 Mn\n0.500129 0.999602 0.000114 Mn\n0.999980 0.999872 0.500012 Mn\n0.000084 0.500268 0.999955 Mn\n0.500060 0.999832 0.500091 Mn\n0.503755 0.742175 0.750126 Te\n0.496129 0.257872 0.249941 Te\n0.743282 0.854256 0.407748 O\n0.741586 0.394704 0.908611 O\n0.258476 0.605069 0.091366 O\n0.256792 0.145881 0.592170 O\n0.718021 0.084630 0.642207 O\n0.717584 0.599997 0.138233 O\n0.750369 0.656542 0.630895 O\n0.741250 0.168337 0.134341 O\n0.286889 0.619312 0.633051 O\n0.280279 0.148391 0.133480 O\n0.719633 0.851366 0.866536 O\n0.713176 0.380973 0.366881 O\n0.258698 0.831798 0.865722 O\n0.249561 0.343457 0.369077 O\n0.282350 0.400084 0.861727 O\n0.281840 0.915395 0.357821 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.353258095262306,
"density_atomic": 0.08451079557614075,
"volume": 331.3186180429831,
"volume_molar": 7.125883408084,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -203.92352264,
"energy_per_atom": -7.282982951428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.92352264,
"band_gap": 0.0076999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0513119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.072000Z",
"spacegroup": 2
},
{
"id": "mp-17329",
"created_at": "2022-09-04T14:43:38.801899Z",
"structure_string": "Pr8 S16\n1.0\n4.103279 0.000000 0.000000\n0.000000 8.086211 0.000000\n0.000000 0.000000 16.366733\nPr S\n8 16\ndirect\n0.218241 0.128658 0.388019 Pr\n0.718241 0.371343 0.611981 Pr\n0.281759 0.628657 0.111981 Pr\n0.781759 0.871343 0.888019 Pr\n0.781759 0.871343 0.611981 Pr\n0.281759 0.628657 0.388019 Pr\n0.718241 0.371343 0.888019 Pr\n0.218241 0.128658 0.111981 Pr\n0.741033 0.374742 0.433521 S\n0.241033 0.125258 0.566479 S\n0.758967 0.874742 0.066479 S\n0.258967 0.625258 0.933521 S\n0.258967 0.625258 0.566479 S\n0.758967 0.874742 0.433521 S\n0.241033 0.125258 0.933521 S\n0.741033 0.374742 0.066479 S\n0.143656 0.390717 0.250000 S\n0.643656 0.109283 0.750000 S\n0.356344 0.890717 0.250000 S\n0.856344 0.609283 0.750000 S\n0.664482 0.100936 0.250000 S\n0.164482 0.399064 0.750000 S\n0.835518 0.600936 0.250000 S\n0.335518 0.899064 0.750000 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pr",
"S"
],
"chemical_system": "Pr-S",
"density": 5.015735027347955,
"density_atomic": 0.04419499885995114,
"volume": 543.0478701007152,
"volume_molar": 13.626294638186257,
"formula_full": "Pr8 S16",
"formula_reduced": "PrS2",
"formula_anonymous": "AB2",
"energy": -154.11958593,
"energy_per_atom": -6.42164941375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.07158593,
"band_gap": 0.3228999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.841000Z",
"spacegroup": 62
},
{
"id": "mp-1217776",
"created_at": "2022-09-04T14:43:38.046492Z",
"structure_string": "Ti8 Nb4 Ni36\n1.0\n2.561773 -13.317812 0.000000\n2.561773 13.317812 0.000000\n0.000000 0.000000 8.441311\nTi Nb Ni\n8 4 36\ndirect\n0.777428 0.222572 0.000000 Ti\n0.441912 0.558088 0.000000 Ti\n0.999192 0.000808 0.249411 Ti\n0.666291 0.333709 0.250063 Ti\n0.332632 0.667368 0.249539 Ti\n0.999192 0.000808 0.750589 Ti\n0.666291 0.333709 0.749937 Ti\n0.332632 0.667368 0.750461 Ti\n0.555010 0.444990 0.500000 Nb\n0.223515 0.776485 0.500000 Nb\n0.889244 0.110756 0.500000 Nb\n0.109691 0.890309 0.000000 Nb\n0.383113 0.105935 0.500000 Ni\n0.048856 0.437938 0.500000 Ni\n0.715747 0.773043 0.500000 Ni\n0.894065 0.616887 0.500000 Ni\n0.562062 0.951144 0.500000 Ni\n0.226957 0.284253 0.500000 Ni\n0.056360 0.943640 0.500000 Ni\n0.723130 0.276870 0.500000 Ni\n0.389476 0.610524 0.500000 Ni\n0.284476 0.231429 0.000000 Ni\n0.949794 0.560923 0.000000 Ni\n0.617353 0.896515 0.000000 Ni\n0.768571 0.715524 0.000000 Ni\n0.439077 0.050206 0.000000 Ni\n0.103485 0.382647 0.000000 Ni\n0.608844 0.391156 0.000000 Ni\n0.275744 0.724256 0.000000 Ni\n0.942196 0.057804 0.000000 Ni\n0.166662 0.833338 0.249709 Ni\n0.832951 0.167049 0.247470 Ni\n0.498948 0.501052 0.247062 Ni\n0.832854 0.667221 0.249814 Ni\n0.502261 0.002961 0.247387 Ni\n0.167447 0.335459 0.247544 Ni\n0.332779 0.167146 0.249814 Ni\n0.997039 0.497739 0.247387 Ni\n0.664541 0.832553 0.247544 Ni\n0.166662 0.833338 0.750291 Ni\n0.832951 0.167049 0.752530 Ni\n0.498948 0.501052 0.752938 Ni\n0.832854 0.667221 0.750186 Ni\n0.502261 0.002961 0.752613 Ni\n0.167447 0.335459 0.752456 Ni\n0.332779 0.167146 0.750186 Ni\n0.997039 0.497739 0.752613 Ni\n0.664541 0.832553 0.752456 Ni\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"Ni"
],
"chemical_system": "Nb-Ni-Ti",
"density": 8.266900795921236,
"density_atomic": 0.08333507231707807,
"volume": 575.9879803951792,
"volume_molar": 7.226418112516437,
"formula_full": "Ti8 Nb4 Ni36",
"formula_reduced": "Ti2NbNi9",
"formula_anonymous": "AB2C9",
"energy": -329.90104907,
"energy_per_atom": -6.872938522291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.90104907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.707000Z",
"spacegroup": 38
},
{
"id": "mp-1099312",
"created_at": "2022-09-04T14:43:38.252068Z",
"structure_string": "K1 Mg6 W1\n1.0\n6.552047 0.000000 0.000000\n0.000000 6.552047 0.000000\n0.000000 0.000000 4.384365\nK Mg W\n1 6 1\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.713835 0.286165 0.500000 Mg\n0.286165 0.713835 0.500000 Mg\n0.713835 0.713835 0.500000 Mg\n0.286165 0.286165 0.500000 Mg\n0.500000 0.500000 0.000000 W\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Mg",
"W"
],
"chemical_system": "K-Mg-W",
"density": 3.2534337557136097,
"density_atomic": 0.0425039484945178,
"volume": 188.21780760043617,
"volume_molar": 14.168426636355306,
"formula_full": "K1 Mg6 W1",
"formula_reduced": "KMg6W",
"formula_anonymous": "ABC6",
"energy": -20.24881753,
"energy_per_atom": -2.53110219125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.24881753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2178777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.867000Z",
"spacegroup": 123
},
{
"id": "mp-1211139",
"created_at": "2022-09-04T14:43:38.291335Z",
"structure_string": "Na2 Al4 H16 Cl8 O16\n1.0\n0.000000 0.000000 7.998918\n10.146027 0.000000 0.000000\n0.000000 10.146027 0.000000\nNa Al H Cl O\n2 4 16 8 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.250000 0.250000 Al\n0.500000 0.750000 0.750000 Al\n0.781761 0.124326 0.037106 H\n0.781761 0.875674 0.962894 H\n0.781761 0.462894 0.624326 H\n0.218239 0.375674 0.537106 H\n0.218239 0.375674 0.462894 H\n0.781761 0.537106 0.375674 H\n0.218239 0.624326 0.462894 H\n0.218239 0.624326 0.537106 H\n0.218239 0.037106 0.124326 H\n0.218239 0.037106 0.875674 H\n0.218239 0.962894 0.875674 H\n0.218239 0.962894 0.124326 H\n0.781761 0.124326 0.962894 H\n0.781761 0.875674 0.037106 H\n0.781761 0.537106 0.624326 H\n0.781761 0.462894 0.375674 H\n0.262599 0.179538 0.320462 Cl\n0.262599 0.820462 0.679538 Cl\n0.262599 0.179538 0.679538 Cl\n0.737401 0.320462 0.820462 Cl\n0.737401 0.320462 0.179538 Cl\n0.262599 0.820462 0.320462 Cl\n0.737401 0.679538 0.179538 Cl\n0.737401 0.679538 0.820462 Cl\n0.608312 0.263842 0.564663 O\n0.608312 0.736158 0.435337 O\n0.608312 0.935337 0.763842 O\n0.391688 0.236158 0.064663 O\n0.391688 0.236158 0.935337 O\n0.608312 0.064663 0.236158 O\n0.391688 0.763842 0.935337 O\n0.391688 0.763842 0.064663 O\n0.391688 0.564663 0.263842 O\n0.391688 0.564663 0.736158 O\n0.391688 0.435337 0.736158 O\n0.391688 0.435337 0.263842 O\n0.608312 0.263842 0.435337 O\n0.608312 0.736158 0.564663 O\n0.608312 0.064663 0.763842 O\n0.608312 0.935337 0.236158 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-Na-O",
"density": 1.4310943854980538,
"density_atomic": 0.055864325510328806,
"volume": 823.4235279811088,
"volume_molar": 10.779939979560947,
"formula_full": "Na2 Al4 H16 Cl8 O16",
"formula_reduced": "NaAl2H8(ClO2)4",
"formula_anonymous": "AB2C4D8E8",
"energy": -186.29906320000003,
"energy_per_atom": -4.049979634782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.7230632,
"band_gap": 0.0472999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.287000Z",
"spacegroup": 129
}
]
}