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=nelements&page=10165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10163",
"results": [
{
"id": "mp-1175905",
"created_at": "2022-09-04T14:47:40.643058Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.004019 0.000000 0.000000\n-0.128746 5.919890 0.000000\n-1.786155 -2.691836 9.650722\nLi Mn Co O\n9 2 5 16\ndirect\n0.258206 0.876645 0.747619 Li\n0.252706 0.386759 0.254529 Li\n0.744674 0.622143 0.744391 Li\n0.740307 0.127506 0.253328 Li\n0.249726 0.369510 0.748723 Li\n0.254703 0.869416 0.257073 Li\n0.746754 0.125005 0.745667 Li\n0.750656 0.623784 0.249615 Li\n0.500917 0.750645 0.498823 Li\n0.998972 0.999625 0.999243 Mn\n0.000700 0.502412 0.499405 Mn\n0.500387 0.747017 0.999310 Co\n0.500831 0.252586 0.501049 Co\n0.000676 0.500105 0.000735 Co\n0.005996 0.994112 0.498838 Co\n0.498469 0.252360 0.000536 Co\n0.136025 0.175506 0.881838 O\n0.106738 0.677463 0.381287 O\n0.637592 0.940231 0.879971 O\n0.636029 0.428137 0.390373 O\n0.139577 0.668008 0.884756 O\n0.129429 0.200326 0.393440 O\n0.644392 0.445192 0.887223 O\n0.632313 0.977791 0.397979 O\n0.366512 0.529421 0.607208 O\n0.360699 0.057538 0.115816 O\n0.858348 0.321182 0.613559 O\n0.860031 0.825295 0.117629 O\n0.361778 0.075635 0.609882 O\n0.357726 0.555039 0.116037 O\n0.905887 0.793894 0.609266 O\n0.862244 0.329714 0.114851 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.199483529649345,
"density_atomic": 0.11193285620726483,
"volume": 285.88567364658286,
"volume_molar": 5.380136774897327,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.8573545,
"energy_per_atom": -6.526792328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.3393545,
"band_gap": 0.4274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.400000Z",
"spacegroup": 1
},
{
"id": "mp-1025360",
"created_at": "2022-09-04T14:47:44.199058Z",
"structure_string": "Na2 Ti2 As2 O1\n1.0\n-2.034885 2.034885 7.738685\n2.034885 -2.034885 7.738685\n2.034885 2.034885 -7.738685\nNa Ti As O\n2 2 2 1\ndirect\n0.181965 0.181965 0.000000 Na\n0.818035 0.818035 0.000000 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.382538 0.382538 0.000000 As\n0.617462 0.617462 0.000000 As\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Na",
"Ti",
"As",
"O"
],
"chemical_system": "As-Na-O-Ti",
"density": 3.9844336171475656,
"density_atomic": 0.05461238441990888,
"volume": 128.17605519981944,
"volume_molar": 11.027060663926322,
"formula_full": "Na2 Ti2 As2 O1",
"formula_reduced": "Na2Ti2As2O",
"formula_anonymous": "AB2C2D2",
"energy": -42.04412655,
"energy_per_atom": -6.006303792857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.35712655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0771204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.895000Z",
"spacegroup": 139
},
{
"id": "mp-558070",
"created_at": "2022-09-04T14:47:40.195820Z",
"structure_string": "K6 U2 Mo4 O21\n1.0\n7.975437 0.000000 0.000000\n1.370637 7.979064 0.000000\n1.076584 3.236396 10.021285\nK U Mo O\n6 2 4 21\ndirect\n0.930470 0.390388 0.277163 K\n0.705565 0.840840 0.025926 K\n0.598869 0.275285 0.658632 K\n0.069530 0.609612 0.722837 K\n0.294435 0.159160 0.974074 K\n0.401131 0.724715 0.341368 K\n0.483997 0.215745 0.315320 U\n0.516003 0.784255 0.684680 U\n0.255966 0.637089 0.032376 Mo\n0.846791 0.846753 0.393143 Mo\n0.153209 0.153247 0.606857 Mo\n0.744034 0.362911 0.967624 Mo\n0.207846 0.231572 0.427598 O\n0.535580 0.372381 0.395199 O\n0.033862 0.701550 0.012893 O\n0.464420 0.627619 0.604801 O\n0.930101 0.201383 0.623198 O\n0.717821 0.567366 0.829900 O\n0.652282 0.199018 0.930090 O\n0.347718 0.800982 0.069910 O\n0.644914 0.398754 0.121496 O\n0.282179 0.432634 0.170100 O\n0.242330 0.272174 0.693232 O\n0.069899 0.798617 0.376802 O\n0.966138 0.298450 0.987107 O\n0.792154 0.768428 0.572402 O\n0.779092 0.084085 0.320033 O\n0.441774 0.071110 0.221199 O\n0.558226 0.928890 0.778801 O\n0.355086 0.601246 0.878504 O\n0.220908 0.915915 0.679967 O\n0.757670 0.727826 0.306768 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"K",
"U",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-U",
"density": 3.7245622410078356,
"density_atomic": 0.05174687038912437,
"volume": 637.719725885792,
"volume_molar": 11.637690771857134,
"formula_full": "K6 U2 Mo4 O21",
"formula_reduced": "K6U2Mo4O21",
"formula_anonymous": "A2B4C6D21",
"energy": -260.67340775,
"energy_per_atom": -7.8991941742424245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.43840775,
"band_gap": 2.1736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.818000Z",
"spacegroup": 2
},
{
"id": "mp-1216213",
"created_at": "2022-09-04T14:47:30.187446Z",
"structure_string": "Zn8 Ag8 P8 O32\n1.0\n-8.390806 0.000000 0.000000\n-0.046229 -10.292762 0.000000\n0.097156 5.128416 8.930864\nZn Ag P O\n8 8 8 32\ndirect\n0.744134 0.331764 0.665233 Zn\n0.244042 0.666121 0.334440 Zn\n0.694790 0.328330 0.147438 Zn\n0.695542 0.851754 0.180143 Zn\n0.692328 0.819471 0.672432 Zn\n0.195142 0.671439 0.852529 Zn\n0.192516 0.148845 0.820938 Zn\n0.194994 0.181455 0.327727 Zn\n0.023408 0.974618 0.483625 Ag\n0.027654 0.514329 0.490668 Ag\n0.021507 0.509731 0.029791 Ag\n0.524784 0.025348 0.516536 Ag\n0.522768 0.482676 0.508731 Ag\n0.524983 0.489520 0.972704 Ag\n0.017459 0.999377 0.000198 Ag\n0.517480 0.999450 0.000605 Ag\n0.325876 0.332129 0.664429 P\n0.825871 0.664404 0.333259 P\n0.315800 0.322967 0.138392 P\n0.312177 0.860371 0.185685 P\n0.311729 0.816410 0.677671 P\n0.812702 0.674581 0.859954 P\n0.812457 0.138843 0.816193 P\n0.814525 0.184649 0.322563 P\n0.305515 0.183819 0.159996 O\n0.302765 0.841142 0.025994 O\n0.303400 0.976535 0.816764 O\n0.805042 0.814900 0.840213 O\n0.804287 0.159827 0.976506 O\n0.802049 0.024467 0.183397 O\n0.304588 0.466819 0.294244 O\n0.290183 0.704372 0.172294 O\n0.293662 0.829327 0.534075 O\n0.790655 0.532449 0.703794 O\n0.795420 0.295084 0.828556 O\n0.802637 0.172747 0.466543 O\n0.285222 0.479495 0.811449 O\n0.256331 0.193792 0.666413 O\n0.260772 0.340240 0.526561 O\n0.760953 0.526903 0.187740 O\n0.783867 0.811870 0.333071 O\n0.757459 0.666136 0.473474 O\n0.477170 0.316989 0.061330 O\n0.477610 0.929329 0.257114 O\n0.475022 0.744271 0.680020 O\n0.977597 0.672031 0.930599 O\n0.975115 0.064635 0.745132 O\n0.977041 0.254920 0.316855 O\n0.179537 0.316428 0.030371 O\n0.181313 0.972754 0.287692 O\n0.177983 0.715496 0.686294 O\n0.680874 0.684467 0.970974 O\n0.677942 0.029313 0.714873 O\n0.679913 0.286702 0.315212 O\n0.509418 0.314166 0.650738 O\n0.009653 0.650095 0.336729 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P-Zn",
"density": 4.62005770819783,
"density_atomic": 0.07260373121177692,
"volume": 771.3102214630582,
"volume_molar": 8.294533434423768,
"formula_full": "Zn8 Ag8 P8 O32",
"formula_reduced": "ZnAgPO4",
"formula_anonymous": "ABCD4",
"energy": -346.27972994,
"energy_per_atom": -6.1835666060714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.29572994,
"band_gap": 1.8947000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.952000Z",
"spacegroup": 1
},
{
"id": "mp-1110601",
"created_at": "2022-09-04T14:47:32.085191Z",
"structure_string": "Rb2 Ag1 Ru1 F6\n1.0\n0.000000 4.450652 4.450652\n4.450652 0.000000 4.450652\n4.450652 4.450652 0.000000\nRb Ag Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n0.771412 0.228588 0.228588 F\n0.228588 0.228588 0.771412 F\n0.228588 0.771412 0.771412 F\n0.228588 0.771412 0.228588 F\n0.771412 0.228588 0.771412 F\n0.771412 0.771412 0.228588 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"Ru",
"F"
],
"chemical_system": "Ag-F-Rb-Ru",
"density": 4.6511007899146515,
"density_atomic": 0.05671515077740367,
"volume": 176.31972873083112,
"volume_molar": 10.618222251820812,
"formula_full": "Rb2 Ag1 Ru1 F6",
"formula_reduced": "Rb2AgRuF6",
"formula_anonymous": "ABC2D6",
"energy": -47.99304315,
"energy_per_atom": -4.799304315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.22104315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.387000Z",
"spacegroup": 225
},
{
"id": "mp-1225211",
"created_at": "2022-09-04T14:47:32.096007Z",
"structure_string": "Fe11 Si4 H12 O27\n1.0\n5.531786 0.000000 0.000000\n-2.745198 8.672452 0.000000\n-0.090802 -0.527505 12.079267\nFe Si H O\n11 4 12 27\ndirect\n0.586232 0.171628 0.080416 Fe\n0.811044 0.615044 0.525614 Fe\n0.609169 0.550088 0.057409 Fe\n0.271628 0.883888 0.389677 Fe\n0.944465 0.221869 0.722971 Fe\n0.501226 0.331233 0.834341 Fe\n0.165678 0.663070 0.168417 Fe\n0.831587 0.993750 0.502170 Fe\n0.050851 0.442280 0.946112 Fe\n0.723942 0.774051 0.281926 Fe\n0.388980 0.108362 0.611256 Fe\n0.251289 0.511023 0.407498 Si\n0.928601 0.849811 0.745061 Si\n0.139962 0.292163 0.191602 Si\n0.484428 0.956974 0.851697 Si\n0.065225 0.147749 0.935229 H\n0.745215 0.478012 0.263104 H\n0.393259 0.800475 0.588334 H\n0.824848 0.291900 0.523815 H\n0.473486 0.630487 0.859345 H\n0.162029 0.973683 0.199115 H\n0.251639 0.177933 0.404569 H\n0.917492 0.524973 0.749798 H\n0.563482 0.837636 0.074787 H\n0.363859 0.393913 0.626549 H\n0.052912 0.731630 0.956453 H\n0.697040 0.064448 0.295629 H\n0.002444 0.998521 0.666590 O\n0.686869 0.345819 0.992499 O\n0.328479 0.673659 0.340136 O\n0.559988 0.110152 0.778074 O\n0.202499 0.434275 0.104412 O\n0.914664 0.786765 0.440783 O\n0.112136 0.238399 0.890738 O\n0.788294 0.567185 0.216759 O\n0.439243 0.891764 0.544601 O\n0.656130 0.841101 0.810039 O\n0.283423 0.165141 0.154492 O\n0.970147 0.476614 0.461322 O\n0.542713 0.992605 0.984441 O\n0.245181 0.365733 0.317464 O\n0.884818 0.685468 0.676946 O\n0.169958 0.867930 0.836135 O\n0.835252 0.201920 0.195283 O\n0.459178 0.520478 0.506620 O\n0.767801 0.197219 0.566262 O\n0.417328 0.535698 0.900811 O\n0.113467 0.874377 0.237264 O\n0.214009 0.085036 0.448131 O\n0.893809 0.430826 0.792701 O\n0.541158 0.750633 0.124132 O\n0.324578 0.310030 0.679232 O\n0.999296 0.643147 0.004500 O\n0.639675 0.975629 0.344639 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-O-Si",
"density": 3.3546933230855527,
"density_atomic": 0.09318497717078286,
"volume": 579.4925495451118,
"volume_molar": 6.462566116170255,
"formula_full": "Fe11 Si4 H12 O27",
"formula_reduced": "Fe11Si4(H4O9)3",
"formula_anonymous": "A4B11C12D27",
"energy": -369.99574687,
"energy_per_atom": -6.851773090185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.63074687,
"band_gap": 0.2893000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3072213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.600000Z",
"spacegroup": 1
},
{
"id": "mp-19049",
"created_at": "2022-09-04T14:47:40.340381Z",
"structure_string": "Ba2 Te2 Mo4 O18\n1.0\n7.587070 0.000000 0.000000\n0.000000 5.702284 0.000000\n0.000000 0.070120 9.009634\nBa Te Mo O\n2 2 4 18\ndirect\n0.753033 0.279143 0.934489 Ba\n0.253033 0.720857 0.065511 Ba\n0.985731 0.609607 0.582650 Te\n0.485731 0.390393 0.417350 Te\n0.548968 0.783546 0.674878 Mo\n0.048968 0.216454 0.325122 Mo\n0.229565 0.222943 0.767479 Mo\n0.729565 0.777057 0.232521 Mo\n0.524496 0.711170 0.865914 O\n0.024496 0.288830 0.134086 O\n0.708909 0.006420 0.676010 O\n0.208909 0.993580 0.323990 O\n0.349696 0.975663 0.643151 O\n0.849696 0.024337 0.356849 O\n0.384419 0.237068 0.914007 O\n0.884419 0.762932 0.085993 O\n0.568608 0.712722 0.441101 O\n0.068608 0.287278 0.558899 O\n0.264911 0.465946 0.329131 O\n0.764911 0.534054 0.670869 O\n0.404522 0.458359 0.624271 O\n0.904522 0.541641 0.375729 O\n0.602501 0.498901 0.197350 O\n0.102501 0.501099 0.802650 O\n0.574599 0.979589 0.160054 O\n0.074599 0.020411 0.839946 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Te",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Te",
"density": 5.118940604557455,
"density_atomic": 0.06670267711569164,
"volume": 389.78945260179916,
"volume_molar": 9.028334424351472,
"formula_full": "Ba2 Te2 Mo4 O18",
"formula_reduced": "BaTeMo2O9",
"formula_anonymous": "ABC2D9",
"energy": -198.48586715,
"energy_per_atom": -7.634071813461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.31186715,
"band_gap": 2.6495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.861000Z",
"spacegroup": 4
},
{
"id": "mp-764874",
"created_at": "2022-09-04T14:47:40.395617Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.304334 0.000000 0.000000\n-0.096298 -9.031378 0.000000\n2.486018 4.453917 10.174366\nLi Fe B O\n3 8 8 24\ndirect\n0.165200 0.838258 0.652900 Li\n0.602414 0.950310 0.913815 Li\n0.673906 0.335482 0.654579 Li\n0.403121 0.731165 0.133627 Fe\n0.091450 0.774544 0.886388 Fe\n0.852519 0.855220 0.377539 Fe\n0.650373 0.649445 0.623834 Fe\n0.349292 0.348784 0.367008 Fe\n0.149142 0.158025 0.625917 Fe\n0.910779 0.226013 0.132011 Fe\n0.594942 0.275070 0.879992 Fe\n0.655059 0.983952 0.631916 B\n0.885553 0.892009 0.127316 B\n0.140360 0.488973 0.624563 B\n0.403218 0.397311 0.127573 B\n0.860450 0.522716 0.384194 B\n0.591041 0.606079 0.872191 B\n0.355095 0.019482 0.380510 B\n0.104969 0.103375 0.870626 B\n0.119312 0.851673 0.091558 O\n0.476566 0.875614 0.339338 O\n0.220335 0.962954 0.860093 O\n0.527187 0.855009 0.638259 O\n0.882223 0.961976 0.586785 O\n0.781914 0.797379 0.180984 O\n0.299572 0.538416 0.139310 O\n0.033964 0.640015 0.660128 O\n0.691119 0.710361 0.823702 O\n0.632855 0.521786 0.430263 O\n0.959512 0.661579 0.387293 O\n0.402012 0.658941 0.940636 O\n0.612826 0.348159 0.068965 O\n0.380636 0.477232 0.588005 O\n0.305292 0.295827 0.176865 O\n0.979868 0.380103 0.342438 O\n0.681945 0.456878 0.845578 O\n0.221595 0.213859 0.837109 O\n0.128835 0.017384 0.422538 O\n0.459527 0.159673 0.386142 O\n0.014969 0.362252 0.627482 O\n0.758894 0.011426 0.101824 O\n0.557190 0.135249 0.671639 O\n0.868261 0.131424 0.907972 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.195846431830568,
"density_atomic": 0.08822186143763289,
"volume": 487.40753481378533,
"volume_molar": 6.826132051472594,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.40416837,
"energy_per_atom": -7.962887636511628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.86816837,
"band_gap": 1.566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.974967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.269000Z",
"spacegroup": 1
},
{
"id": "mp-1204327",
"created_at": "2022-09-04T14:47:28.979315Z",
"structure_string": "Na4 Ce4 Ga16 S32\n1.0\n0.000000 10.361387 10.492882\n6.180853 0.000000 10.492882\n6.180854 10.361387 0.000000\nNa Ce Ga S\n4 4 16 32\ndirect\n0.496033 0.496033 0.003967 Na\n0.003967 0.003967 0.496033 Na\n0.753967 0.753967 0.246033 Na\n0.246033 0.246033 0.753967 Na\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.485314 0.756643 0.742921 Ga\n0.756643 0.485314 0.015121 Ga\n0.742921 0.015121 0.485314 Ga\n0.015121 0.742921 0.756643 Ga\n0.764686 0.493357 0.507079 Ga\n0.493357 0.764686 0.234879 Ga\n0.507079 0.234879 0.764686 Ga\n0.234879 0.507079 0.493357 Ga\n0.985570 0.265250 0.654471 Ga\n0.265250 0.985570 0.094709 Ga\n0.654471 0.094709 0.985570 Ga\n0.094709 0.654471 0.265250 Ga\n0.264430 0.984750 0.595529 Ga\n0.984750 0.264430 0.155291 Ga\n0.595529 0.155291 0.264430 Ga\n0.155291 0.595529 0.984750 Ga\n0.466347 0.274387 0.971220 S\n0.274387 0.466347 0.288046 S\n0.971220 0.288046 0.466347 S\n0.288046 0.971220 0.274387 S\n0.783653 0.975613 0.278780 S\n0.975613 0.783653 0.961954 S\n0.278780 0.961954 0.783653 S\n0.961954 0.278780 0.975613 S\n0.470683 0.778541 0.940694 S\n0.778541 0.470683 0.810082 S\n0.940694 0.810082 0.470683 S\n0.810082 0.940694 0.778541 S\n0.779317 0.471459 0.309306 S\n0.471459 0.779317 0.439918 S\n0.309306 0.439918 0.779317 S\n0.439918 0.309306 0.471459 S\n0.031462 0.552870 0.712818 S\n0.552870 0.031462 0.702849 S\n0.712818 0.702849 0.031462 S\n0.702849 0.712818 0.552870 S\n0.218538 0.697130 0.537182 S\n0.697130 0.218538 0.547151 S\n0.537182 0.547151 0.218538 S\n0.547151 0.537182 0.697130 S\n0.201784 0.714707 0.043209 S\n0.714707 0.201784 0.040300 S\n0.043209 0.040300 0.201784 S\n0.040300 0.043209 0.714707 S\n0.048216 0.535293 0.206791 S\n0.535293 0.048216 0.209700 S\n0.206791 0.209700 0.048216 S\n0.209700 0.206791 0.535293 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Ga",
"S"
],
"chemical_system": "Ce-Ga-Na-S",
"density": 3.452195782449578,
"density_atomic": 0.041667447552901,
"volume": 1343.9748122056767,
"volume_molar": 14.452866958923485,
"formula_full": "Na4 Ce4 Ga16 S32",
"formula_reduced": "NaCe(GaS2)4",
"formula_anonymous": "ABC4D8",
"energy": -283.11689866,
"energy_per_atom": -5.055658904642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.02089866,
"band_gap": 0.2315999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0070941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.219000Z",
"spacegroup": 70
},
{
"id": "mp-1198166",
"created_at": "2022-09-04T14:47:27.933731Z",
"structure_string": "Na8 Mn4 P8 O28\n1.0\n-1.097620 5.824043 3.100507\n7.444302 5.792041 -2.205660\n-1.120033 5.767037 -9.544897\nNa Mn P O\n8 4 8 28\ndirect\n0.601623 0.860769 0.657180 Na\n0.419801 0.139568 0.345038 Na\n0.182004 0.852341 0.103247 Na\n0.759632 0.146534 0.863391 Na\n0.969277 0.176504 0.525702 Na\n0.033193 0.819115 0.475655 Na\n0.410518 0.516218 0.023954 Na\n0.864444 0.483013 0.952219 Na\n0.655109 0.489507 0.273009 Mn\n0.728863 0.887957 0.221090 Mn\n0.349636 0.504052 0.734404 Mn\n0.271966 0.105679 0.787042 Mn\n0.942428 0.170369 0.216598 P\n0.573227 0.702455 0.462104 P\n0.303656 0.188303 0.043513 P\n0.868405 0.456020 0.688937 P\n0.069704 0.822234 0.790605 P\n0.420047 0.290975 0.545472 P\n0.709697 0.803392 0.960312 P\n0.131441 0.538695 0.316567 P\n0.090429 0.264955 0.102069 O\n0.362321 0.335202 0.943603 O\n0.248543 0.091721 0.979584 O\n0.458677 0.086301 0.162969 O\n0.739130 0.307192 0.191490 O\n0.058592 0.100335 0.350347 O\n0.918427 0.043065 0.176831 O\n0.761483 0.541778 0.540001 O\n0.557755 0.703085 0.324823 O\n0.646105 0.846663 0.447379 O\n0.381239 0.688219 0.542140 O\n0.690874 0.467977 0.783667 O\n0.969081 0.283499 0.709374 O\n0.019389 0.544719 0.695679 O\n0.926584 0.722019 0.905366 O\n0.636494 0.658068 0.049601 O\n0.566278 0.918481 0.837212 O\n0.769054 0.890859 0.031734 O\n0.274804 0.692088 0.806484 O\n0.948821 0.898477 0.657581 O\n0.094348 0.942931 0.838988 O\n0.235720 0.452331 0.467662 O\n0.340964 0.147179 0.567088 O\n0.611089 0.296484 0.462545 O\n0.446821 0.291947 0.681417 O\n0.029861 0.710749 0.296740 O\n0.314376 0.527335 0.225468 O\n0.979970 0.449836 0.312222 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 2.906382283880514,
"density_atomic": 0.07641381982176532,
"volume": 628.1586251277538,
"volume_molar": 7.880957625265431,
"formula_full": "Na8 Mn4 P8 O28",
"formula_reduced": "Na2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -354.00164413,
"energy_per_atom": -7.375034252708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.09364413,
"band_gap": 3.495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0023791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.873000Z",
"spacegroup": 1
},
{
"id": "mp-1177184",
"created_at": "2022-09-04T14:47:42.038323Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n-9.790875 0.000000 0.000000\n4.881323 8.520759 0.000000\n-0.023371 -0.058424 -14.197681\nLi V P O\n8 6 16 58\ndirect\n0.901055 0.666220 0.444345 Li\n0.311297 0.083829 0.939099 Li\n0.906720 0.226665 0.938599 Li\n0.763272 0.090140 0.441986 Li\n0.686394 0.906990 0.053303 Li\n0.101022 0.333323 0.560931 Li\n0.231171 0.320101 0.059820 Li\n0.041696 0.988619 0.509834 Li\n0.429712 0.995639 0.742978 V\n0.562273 0.997748 0.251014 V\n0.001218 0.571078 0.244388 V\n0.000159 0.437585 0.754246 V\n0.567432 0.568689 0.749187 V\n0.440445 0.433467 0.257323 V\n0.767975 0.684237 0.156659 P\n0.912588 0.685982 0.658753 P\n0.308351 0.225510 0.661300 P\n0.657866 0.326274 0.867682 P\n0.676134 0.338184 0.370748 P\n0.319402 0.089807 0.159180 P\n0.219856 0.913939 0.340147 P\n0.910708 0.230017 0.158532 P\n0.086473 0.775202 0.840746 P\n0.775670 0.091081 0.658348 P\n0.681190 0.911695 0.837392 P\n0.335002 0.662815 0.630043 P\n0.334926 0.660150 0.132009 P\n0.692498 0.775770 0.341217 P\n0.087326 0.318611 0.339078 P\n0.233484 0.320461 0.844394 P\n0.787083 0.780812 0.424239 O\n0.741551 0.656555 0.672254 O\n0.004774 0.774387 0.927643 O\n0.909705 0.654602 0.164072 O\n0.615859 0.525834 0.178356 O\n0.653314 0.468824 0.819476 O\n0.461252 0.384421 0.668415 O\n0.248081 0.247066 0.933901 O\n0.341609 0.258229 0.168105 O\n0.818754 0.490219 0.327073 O\n0.912260 0.531356 0.670340 O\n0.523991 0.334494 0.324905 O\n0.646650 0.323739 0.972277 O\n0.677965 0.353559 0.475077 O\n0.510801 0.176341 0.824269 O\n0.900714 0.380201 0.177993 O\n0.811126 0.326925 0.833067 O\n0.344263 0.088043 0.664499 O\n0.202891 0.993515 0.243533 O\n0.192606 0.989101 0.422837 O\n0.255774 0.018184 0.066272 O\n0.479445 0.097847 0.182036 O\n0.679085 0.189831 0.334646 O\n0.258867 0.917333 0.833815 O\n0.618259 0.090595 0.673319 O\n0.917082 0.260378 0.666668 O\n0.008436 0.798416 0.745408 O\n0.978680 0.770388 0.567921 O\n0.005721 0.233979 0.427990 O\n0.079667 0.739691 0.332119 O\n0.377747 0.916940 0.332106 O\n0.745958 0.082723 0.158413 O\n0.333849 0.812950 0.674208 O\n0.523762 0.907486 0.819422 O\n0.757735 0.999645 0.926654 O\n0.782254 0.018247 0.567313 O\n0.793577 0.000964 0.748371 O\n0.658660 0.914413 0.338401 O\n0.184007 0.658870 0.177714 O\n0.093331 0.620637 0.822016 O\n0.482797 0.811973 0.170079 O\n0.323821 0.651305 0.027618 O\n0.343812 0.670658 0.525590 O\n0.483505 0.668196 0.677272 O\n0.085234 0.472602 0.325293 O\n0.187857 0.512827 0.667625 O\n0.656267 0.744203 0.834632 O\n0.791137 0.795192 0.246723 O\n0.759188 0.762659 0.070410 O\n0.533716 0.618501 0.328512 O\n0.334130 0.512627 0.174867 O\n0.381186 0.478363 0.823044 O\n0.084272 0.336839 0.843648 O\n0.001346 0.246108 0.069658 O\n0.000314 0.209030 0.248344 O\n0.258128 0.348082 0.333749 O\n0.201692 0.206154 0.580435 O\n0.211998 0.204513 0.758187 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5020879310752253,
"density_atomic": 0.07429600644375518,
"volume": 1184.4512809261053,
"volume_molar": 8.105604928521942,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.9512649000001,
"energy_per_atom": -7.613082555681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.9052649,
"band_gap": 0.9177,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0127137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.979000Z",
"spacegroup": 1
},
{
"id": "mp-628305",
"created_at": "2022-09-04T14:47:32.245750Z",
"structure_string": "K8 Mn4 Sn4 Se16\n1.0\n10.743364 0.000000 0.000000\n0.000000 10.743364 0.000000\n0.000000 0.000000 8.420115\nK Mn Sn Se\n8 4 4 16\ndirect\n0.252822 0.752822 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.747178 0.247178 0.750000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.247178 0.252822 0.250000 K\n0.752822 0.747178 0.250000 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.278435 0.778435 0.250000 Sn\n0.721565 0.221565 0.250000 Sn\n0.221565 0.278435 0.750000 Sn\n0.778435 0.721565 0.750000 Sn\n0.288205 0.565422 0.106882 Se\n0.971393 0.695232 0.929254 Se\n0.471393 0.804768 0.429254 Se\n0.711795 0.434578 0.106882 Se\n0.028607 0.304768 0.929254 Se\n0.695232 0.028607 0.070746 Se\n0.528607 0.195232 0.429254 Se\n0.804768 0.528607 0.570746 Se\n0.211795 0.065422 0.606882 Se\n0.788205 0.934578 0.606882 Se\n0.195232 0.471393 0.570746 Se\n0.565422 0.711795 0.893118 Se\n0.434578 0.288205 0.893118 Se\n0.934578 0.211795 0.393118 Se\n0.304768 0.971393 0.070746 Se\n0.065422 0.788205 0.393118 Se\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mn",
"Sn",
"Se"
],
"chemical_system": "K-Mn-Se-Sn",
"density": 3.8798740911216467,
"density_atomic": 0.032926940154791216,
"volume": 971.8485789923503,
"volume_molar": 18.289402937805974,
"formula_full": "K8 Mn4 Sn4 Se16",
"formula_reduced": "K2MnSnSe4",
"formula_anonymous": "ABC2D4",
"energy": -150.25190143,
"energy_per_atom": -4.6953719196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.69990143,
"band_gap": 0.2143000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9988063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.244000Z",
"spacegroup": 118
}
]
}