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=nsites&page=11573",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11571",
"results": [
{
"id": "mp-616160",
"created_at": "2022-09-04T14:43:02.076561Z",
"structure_string": "Mn4 C24 S8 N4 O20 F24\n1.0\n10.313176 0.000000 0.000000\n0.000000 10.492743 0.000000\n0.000000 0.000000 12.135866\nMn C S N O F\n4 24 8 4 20 24\ndirect\n0.750000 0.941684 0.147059 Mn\n0.250000 0.058316 0.852941 Mn\n0.750000 0.558316 0.647059 Mn\n0.250000 0.441684 0.352941 Mn\n0.881148 0.054578 0.195230 C\n0.381148 0.945422 0.804771 C\n0.377997 0.164381 0.911794 C\n0.750000 0.646499 0.777487 C\n0.250000 0.146499 0.722513 C\n0.250000 0.353501 0.222513 C\n0.750000 0.853501 0.277487 C\n0.122003 0.335619 0.411794 C\n0.118852 0.945422 0.804771 C\n0.122003 0.164381 0.911794 C\n0.750000 0.203550 0.987203 C\n0.881148 0.445422 0.695229 C\n0.618852 0.445422 0.695229 C\n0.622003 0.835619 0.088206 C\n0.877997 0.835619 0.088206 C\n0.618852 0.054578 0.195230 C\n0.250000 0.703550 0.512797 C\n0.750000 0.296450 0.487203 C\n0.377997 0.335619 0.411794 C\n0.622003 0.664381 0.588206 C\n0.118852 0.554578 0.304770 C\n0.877997 0.664381 0.588206 C\n0.381148 0.554578 0.304770 C\n0.250000 0.796450 0.012797 C\n0.250000 0.580431 0.901351 S\n0.250000 0.919569 0.401351 S\n0.250000 0.541997 0.531867 S\n0.750000 0.041997 0.968133 S\n0.250000 0.958003 0.031867 S\n0.750000 0.419569 0.098649 S\n0.750000 0.458003 0.468133 S\n0.750000 0.080431 0.598649 S\n0.750000 0.261123 0.080831 N\n0.750000 0.238877 0.580831 N\n0.250000 0.761123 0.419169 N\n0.250000 0.738877 0.919169 N\n0.750000 0.703475 0.859136 O\n0.543262 0.729357 0.550951 O\n0.250000 0.296525 0.140864 O\n0.964217 0.119687 0.224473 O\n0.043262 0.270643 0.449049 O\n0.456738 0.229357 0.949049 O\n0.956738 0.770643 0.050951 O\n0.543262 0.770643 0.050951 O\n0.750000 0.796525 0.359136 O\n0.535783 0.380313 0.724473 O\n0.964217 0.380313 0.724473 O\n0.250000 0.203475 0.640864 O\n0.043262 0.229357 0.949049 O\n0.464217 0.619687 0.275527 O\n0.035783 0.880313 0.775527 O\n0.464217 0.880313 0.775527 O\n0.456738 0.270643 0.449049 O\n0.535783 0.119687 0.224473 O\n0.956738 0.729357 0.550951 O\n0.035783 0.619687 0.275527 O\n0.361964 0.550805 0.992635 F\n0.360773 0.594704 0.807601 F\n0.250000 0.427380 0.874536 F\n0.638036 0.449195 0.007365 F\n0.861964 0.449195 0.007365 F\n0.139227 0.905296 0.307601 F\n0.250000 0.733438 0.111417 F\n0.138036 0.550805 0.992635 F\n0.250000 0.072620 0.374536 F\n0.138036 0.949195 0.492635 F\n0.750000 0.927380 0.625464 F\n0.860773 0.405296 0.192399 F\n0.639227 0.094704 0.692399 F\n0.360773 0.905296 0.307601 F\n0.750000 0.233439 0.388583 F\n0.860773 0.094704 0.692399 F\n0.750000 0.572620 0.125464 F\n0.638036 0.050805 0.507365 F\n0.639227 0.405296 0.192399 F\n0.361964 0.949195 0.492635 F\n0.861964 0.050805 0.507365 F\n0.139227 0.594704 0.807601 F\n0.750000 0.266562 0.888583 F\n0.250000 0.766562 0.611417 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Mn-N-O-S",
"density": 2.0186790096118865,
"density_atomic": 0.06396273837932732,
"volume": 1313.2645994898287,
"volume_molar": 9.415076515777109,
"formula_full": "Mn4 C24 S8 N4 O20 F24",
"formula_reduced": "MnC6S2NO5F6",
"formula_anonymous": "ABC2D5E6F6",
"energy": -560.8350634,
"energy_per_atom": -6.676607897619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.8910634,
"band_gap": 3.0452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.324000Z",
"spacegroup": 62
},
{
"id": "mp-1177285",
"created_at": "2022-09-04T14:43:03.446597Z",
"structure_string": "Li16 V8 Si4 P8 O48\n1.0\n15.576080 0.005524 -0.047346\n0.003254 9.018974 -0.006357\n2.584539 -4.513006 6.707977\nLi V Si P O\n16 8 4 8 48\ndirect\n0.999693 0.494037 0.504915 Li\n0.080900 0.091215 0.275204 Li\n0.167972 0.570635 0.246240 Li\n0.254087 0.764014 0.995453 Li\n0.127539 0.518163 0.714454 Li\n0.377671 0.952317 0.219927 Li\n0.330490 0.932316 0.773580 Li\n0.418937 0.424787 0.750414 Li\n0.498094 0.997424 0.507355 Li\n0.579214 0.588958 0.271422 Li\n0.671633 0.068620 0.226831 Li\n0.754404 0.242773 0.987251 Li\n0.625070 0.035752 0.759812 Li\n0.874498 0.463953 0.253033 Li\n0.831040 0.425510 0.755039 Li\n0.919010 0.915950 0.740849 Li\n0.067949 0.284539 0.075966 V\n0.179117 0.965955 0.425726 V\n0.319605 0.541128 0.576527 V\n0.570934 0.788739 0.072229 V\n0.427741 0.211423 0.927371 V\n0.679666 0.464530 0.427062 V\n0.820036 0.037852 0.575005 V\n0.930481 0.712572 0.921737 V\n0.227074 0.225573 0.247730 Si\n0.478075 0.773001 0.746693 Si\n0.773607 0.772877 0.749900 Si\n0.976933 0.273154 0.748290 Si\n0.023204 0.725668 0.253523 P\n0.126444 0.830173 0.750242 P\n0.272732 0.279416 0.754262 P\n0.376336 0.673907 0.252850 P\n0.522976 0.226944 0.255350 P\n0.622938 0.328454 0.752021 P\n0.727801 0.720056 0.241972 P\n0.872565 0.169838 0.250264 P\n0.004471 0.684985 0.068029 O\n0.030081 0.561375 0.271094 O\n0.121062 0.772549 0.230194 O\n0.061738 0.124899 0.545641 O\n0.051878 0.711961 0.727493 O\n0.124026 0.302752 0.270631 O\n0.158221 0.829733 0.560556 O\n0.219788 0.031655 0.223809 O\n0.091771 0.020185 0.939700 O\n0.241657 0.384587 0.449207 O\n0.310917 0.171842 0.045682 O\n0.201803 0.739953 0.776373 O\n0.300839 0.772760 0.234297 O\n0.194580 0.325648 0.944760 O\n0.256195 0.137166 0.564833 O\n0.405517 0.484179 0.063187 O\n0.281537 0.461811 0.774440 O\n0.343307 0.673576 0.441770 O\n0.370157 0.206339 0.731242 O\n0.453542 0.786970 0.273161 O\n0.445108 0.372743 0.444942 O\n0.375909 0.716210 0.769157 O\n0.506943 0.178143 0.064528 O\n0.531113 0.067754 0.279671 O\n0.468203 0.943966 0.725514 O\n0.491095 0.819308 0.950642 O\n0.620125 0.279107 0.230307 O\n0.564054 0.628844 0.545286 O\n0.544761 0.216928 0.735988 O\n0.630044 0.797276 0.269541 O\n0.653569 0.327518 0.562528 O\n0.720841 0.537284 0.219832 O\n0.594400 0.516986 0.942116 O\n0.745819 0.863735 0.430054 O\n0.803917 0.675783 0.050419 O\n0.697259 0.225509 0.768500 O\n0.795847 0.255646 0.221868 O\n0.687205 0.833525 0.952090 O\n0.761030 0.612364 0.547289 O\n0.910230 0.979960 0.061556 O\n0.782979 0.963375 0.766144 O\n0.837489 0.168050 0.438622 O\n0.876347 0.702357 0.733250 O\n0.945629 0.291033 0.279181 O\n0.946432 0.870567 0.446496 O\n0.874011 0.220647 0.763359 O\n0.970486 0.445890 0.729002 O\n0.989603 0.312345 0.949523 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"P",
"O"
],
"chemical_system": "Li-O-P-Si-V",
"density": 2.899690317774713,
"density_atomic": 0.08907782760558039,
"volume": 942.9956057295869,
"volume_molar": 6.760538421148852,
"formula_full": "Li16 V8 Si4 P8 O48",
"formula_reduced": "Li4V2Si(PO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -632.64025355,
"energy_per_atom": -7.5314315898809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.06425355,
"band_gap": 1.8887,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.207000Z",
"spacegroup": 1
},
{
"id": "mp-568348",
"created_at": "2022-09-04T14:43:05.516216Z",
"structure_string": "P84\n1.0\n9.260506 0.000000 0.000000\n0.000000 9.290484 0.000000\n0.000000 5.950707 23.366553\nP\n84\ndirect\n0.392435 0.044641 0.419902 P\n0.406288 0.251112 0.449492 P\n0.798587 0.297630 0.821487 P\n0.163196 0.998024 0.053026 P\n0.642474 0.482829 0.036716 P\n0.140312 0.791830 0.418910 P\n0.785103 0.075630 0.117705 P\n0.322549 0.788404 0.831157 P\n0.385897 0.855602 0.173614 P\n0.099939 0.140652 0.174799 P\n0.635538 0.687959 0.068136 P\n0.964657 0.827710 0.618809 P\n0.948287 0.045317 0.321522 P\n0.798587 0.702370 0.678513 P\n0.450749 0.562094 0.332123 P\n0.317364 0.052371 0.203643 P\n0.140312 0.208170 0.081090 P\n0.900061 0.859348 0.825201 P\n0.642474 0.517171 0.463284 P\n0.357526 0.482829 0.536716 P\n0.035343 0.172290 0.381191 P\n0.866829 0.539498 0.429935 P\n0.964657 0.172290 0.881191 P\n0.513296 0.313194 0.104244 P\n0.051713 0.045317 0.821522 P\n0.719600 0.422451 0.882584 P\n0.051713 0.954683 0.678478 P\n0.549251 0.562094 0.832123 P\n0.607565 0.955359 0.580098 P\n0.614103 0.855602 0.673614 P\n0.406288 0.748888 0.050508 P\n0.133171 0.539498 0.929935 P\n0.549251 0.437906 0.667877 P\n0.280400 0.422451 0.382584 P\n0.035343 0.827710 0.118809 P\n0.644763 0.584786 0.162581 P\n0.355237 0.415214 0.837419 P\n0.866829 0.460502 0.070065 P\n0.133171 0.460502 0.570065 P\n0.820704 0.590591 0.336043 P\n0.607565 0.044641 0.919902 P\n0.163196 0.001976 0.446974 P\n0.682636 0.947629 0.796357 P\n0.179296 0.590591 0.836043 P\n0.836804 0.998024 0.553026 P\n0.355237 0.584786 0.662581 P\n0.635538 0.312041 0.431864 P\n0.593712 0.251112 0.949492 P\n0.322549 0.211596 0.668843 P\n0.593712 0.748888 0.550508 P\n0.785103 0.924370 0.382295 P\n0.214897 0.924370 0.882295 P\n0.201413 0.297630 0.321487 P\n0.677451 0.211596 0.168843 P\n0.357526 0.517171 0.963284 P\n0.317364 0.947629 0.296357 P\n0.513296 0.686806 0.395756 P\n0.214897 0.075630 0.617705 P\n0.644763 0.415214 0.337419 P\n0.719600 0.577549 0.617416 P\n0.900061 0.140652 0.674799 P\n0.280400 0.577549 0.117416 P\n0.450749 0.437906 0.167877 P\n0.085117 0.755384 0.948705 P\n0.364462 0.687959 0.568136 P\n0.682636 0.052371 0.703643 P\n0.677451 0.788404 0.331157 P\n0.385897 0.144398 0.326386 P\n0.914883 0.755384 0.448705 P\n0.364462 0.312041 0.931864 P\n0.099939 0.859348 0.325201 P\n0.820704 0.409409 0.163957 P\n0.859688 0.208170 0.581090 P\n0.486704 0.313194 0.604244 P\n0.486704 0.686806 0.895756 P\n0.914883 0.244616 0.051295 P\n0.859688 0.791830 0.918910 P\n0.179296 0.409409 0.663957 P\n0.836804 0.001976 0.946974 P\n0.085117 0.244616 0.551295 P\n0.614103 0.144398 0.826386 P\n0.948287 0.954683 0.178478 P\n0.201413 0.702370 0.178513 P\n0.392435 0.955359 0.080098 P\n",
"nsites": 84,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 2.1490901450835844,
"density_atomic": 0.0417841506113939,
"volume": 2010.3316394110088,
"volume_molar": 14.412500127160309,
"formula_full": "P84",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -454.32817717,
"energy_per_atom": -5.408668775833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.32817717,
"band_gap": 1.8454,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.644000Z",
"spacegroup": 13
},
{
"id": "mp-757568",
"created_at": "2022-09-04T14:42:10.766696Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.946571 0.000000 0.000000\n0.000000 8.869229 0.000000\n0.000000 8.706404 15.413949\nLi Mn P O\n12 12 12 48\ndirect\n0.461224 0.200151 0.063285 Li\n0.543902 0.854630 0.407383 Li\n0.344286 0.501911 0.749487 Li\n0.844286 0.498089 0.750513 Li\n0.043902 0.145370 0.092617 Li\n0.961224 0.799849 0.436715 Li\n0.038776 0.200151 0.563285 Li\n0.956098 0.854630 0.907383 Li\n0.155714 0.501911 0.249487 Li\n0.655714 0.498089 0.250513 Li\n0.456098 0.145370 0.592617 Li\n0.538776 0.799849 0.936715 Li\n0.766342 0.858840 0.596002 Mn\n0.725653 0.181297 0.229658 Mn\n0.771226 0.459696 0.926972 Mn\n0.271226 0.540304 0.573028 Mn\n0.225653 0.818703 0.270342 Mn\n0.266342 0.141160 0.903998 Mn\n0.733658 0.858840 0.096002 Mn\n0.774347 0.181297 0.729658 Mn\n0.728774 0.459696 0.426972 Mn\n0.228774 0.540304 0.073028 Mn\n0.274347 0.818703 0.770342 Mn\n0.233658 0.141160 0.403998 Mn\n0.175050 0.859160 0.591323 P\n0.324671 0.185313 0.224655 P\n0.176346 0.459297 0.926836 P\n0.676346 0.540703 0.573164 P\n0.824671 0.814687 0.275345 P\n0.675050 0.140840 0.908677 P\n0.324950 0.859160 0.091323 P\n0.175329 0.185313 0.724655 P\n0.323654 0.459297 0.426836 P\n0.823654 0.540703 0.073164 P\n0.675329 0.814687 0.775345 P\n0.824950 0.140840 0.408677 P\n0.989151 0.076654 0.386111 O\n0.863173 0.343732 0.121657 O\n0.712241 0.979473 0.464353 O\n0.764857 0.644060 0.793002 O\n0.293431 0.410758 0.006544 O\n0.489990 0.231947 0.171158 O\n0.363415 0.070948 0.323763 O\n0.270086 0.733954 0.676886 O\n0.011064 0.353066 0.960853 O\n0.133190 0.762429 0.539833 O\n0.266924 0.406975 0.864740 O\n0.209100 0.084396 0.193879 O\n0.766924 0.593025 0.635260 O\n0.709100 0.915604 0.306121 O\n0.633190 0.237571 0.960167 O\n0.511064 0.646934 0.539147 O\n0.770086 0.266046 0.823114 O\n0.863415 0.929052 0.176237 O\n0.989990 0.768053 0.328842 O\n0.264857 0.355940 0.706998 O\n0.793431 0.589242 0.493456 O\n0.212241 0.020527 0.035647 O\n0.363173 0.656268 0.378343 O\n0.489151 0.923346 0.113889 O\n0.510849 0.076654 0.886111 O\n0.636827 0.343732 0.621657 O\n0.787759 0.979473 0.964353 O\n0.206569 0.410758 0.506544 O\n0.735143 0.644060 0.293002 O\n0.010010 0.231947 0.671158 O\n0.136585 0.070948 0.823763 O\n0.229914 0.733954 0.176886 O\n0.488936 0.353066 0.460853 O\n0.366810 0.762429 0.039833 O\n0.290900 0.084396 0.693879 O\n0.233076 0.406975 0.364740 O\n0.790900 0.915604 0.806121 O\n0.733076 0.593025 0.135260 O\n0.866810 0.237571 0.460167 O\n0.988936 0.646934 0.039147 O\n0.729914 0.266046 0.323114 O\n0.636585 0.929052 0.676237 O\n0.510010 0.768053 0.828842 O\n0.706569 0.589242 0.993456 O\n0.235143 0.355940 0.206998 O\n0.287759 0.020527 0.535647 O\n0.136827 0.656268 0.878343 O\n0.010849 0.923346 0.613889 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8769773275624817,
"density_atomic": 0.07732140411422754,
"volume": 1086.3744775755251,
"volume_molar": 7.78845240718009,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -652.1398062,
"energy_per_atom": -7.763569121428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.1478062,
"band_gap": 3.6094,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.2857551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.793000Z",
"spacegroup": 14
},
{
"id": "mp-569202",
"created_at": "2022-09-04T14:42:10.313946Z",
"structure_string": "Ca40 Mg8 Sb36\n1.0\n11.939386 0.000000 0.000000\n0.000000 11.939386 0.000000\n0.000000 0.000000 17.377531\nCa Mg Sb\n40 8 36\ndirect\n0.985491 0.661272 0.397088 Ca\n0.985491 0.661272 0.602912 Ca\n0.248769 0.511050 0.691874 Ca\n0.011050 0.251231 0.191874 Ca\n0.014509 0.338728 0.602912 Ca\n0.500000 0.500000 0.861128 Ca\n0.485491 0.838728 0.102912 Ca\n0.748769 0.988950 0.808126 Ca\n0.511050 0.248769 0.691874 Ca\n0.014509 0.338728 0.397088 Ca\n0.500000 0.500000 0.138872 Ca\n0.488950 0.751231 0.308126 Ca\n0.661272 0.985491 0.602912 Ca\n0.661272 0.985491 0.397088 Ca\n0.751231 0.488950 0.691874 Ca\n0.988950 0.748769 0.191874 Ca\n0.182082 0.817918 0.000000 Ca\n0.000000 0.000000 0.638872 Ca\n0.514509 0.161272 0.897088 Ca\n0.251231 0.011050 0.808126 Ca\n0.317918 0.317918 0.500000 Ca\n0.000000 0.000000 0.361128 Ca\n0.011050 0.251231 0.808126 Ca\n0.485491 0.838728 0.897088 Ca\n0.751231 0.488950 0.308126 Ca\n0.838728 0.485491 0.102912 Ca\n0.338728 0.014509 0.602912 Ca\n0.488950 0.751231 0.691874 Ca\n0.748769 0.988950 0.191874 Ca\n0.338728 0.014509 0.397088 Ca\n0.988950 0.748769 0.808126 Ca\n0.511050 0.248769 0.308126 Ca\n0.838728 0.485491 0.897088 Ca\n0.161272 0.514509 0.897088 Ca\n0.682082 0.682082 0.500000 Ca\n0.248769 0.511050 0.308126 Ca\n0.161272 0.514509 0.102912 Ca\n0.514509 0.161272 0.102912 Ca\n0.817918 0.182082 0.000000 Ca\n0.251231 0.011050 0.191874 Ca\n0.788722 0.211278 0.500000 Mg\n0.288722 0.288722 0.000000 Mg\n0.711278 0.711278 0.000000 Mg\n0.211278 0.788722 0.500000 Mg\n0.100905 0.100905 0.000000 Mg\n0.399095 0.600905 0.500000 Mg\n0.600905 0.399095 0.500000 Mg\n0.899095 0.899095 0.000000 Mg\n0.811990 0.188010 0.330478 Sb\n0.500000 0.500000 0.633908 Sb\n0.280670 0.719330 0.177888 Sb\n0.719330 0.280670 0.177888 Sb\n0.631944 0.368056 0.000000 Sb\n0.000000 0.500000 0.250000 Sb\n0.811990 0.188010 0.669522 Sb\n0.311990 0.311990 0.169522 Sb\n0.666981 0.967309 0.000000 Sb\n0.188010 0.811990 0.330478 Sb\n0.500000 0.000000 0.250000 Sb\n0.780670 0.780670 0.677888 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.500000 0.366092 Sb\n0.000000 0.000000 0.866092 Sb\n0.719330 0.280670 0.822112 Sb\n0.219330 0.219330 0.677888 Sb\n0.188010 0.811990 0.669522 Sb\n0.967309 0.666981 0.000000 Sb\n0.780670 0.780670 0.322112 Sb\n0.467309 0.833019 0.500000 Sb\n0.166981 0.532691 0.500000 Sb\n0.688010 0.688010 0.169522 Sb\n0.868056 0.868056 0.500000 Sb\n0.333019 0.032691 0.000000 Sb\n0.833019 0.467309 0.500000 Sb\n0.368056 0.631944 0.000000 Sb\n0.532691 0.166981 0.500000 Sb\n0.032691 0.333019 0.000000 Sb\n0.219330 0.219330 0.322112 Sb\n0.688010 0.688010 0.830478 Sb\n0.131944 0.131944 0.500000 Sb\n0.000000 0.500000 0.750000 Sb\n0.280670 0.719330 0.822112 Sb\n0.311990 0.311990 0.830478 Sb\n0.000000 0.000000 0.133908 Sb\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sb"
],
"chemical_system": "Ca-Mg-Sb",
"density": 4.143336079449503,
"density_atomic": 0.033909956122786834,
"volume": 2477.148590102528,
"volume_molar": 17.759211301229723,
"formula_full": "Ca40 Mg8 Sb36",
"formula_reduced": "Ca10Mg2Sb9",
"formula_anonymous": "A2B9C10",
"energy": -326.42701069,
"energy_per_atom": -3.886035841547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.51501069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6787548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.166000Z",
"spacegroup": 136
},
{
"id": "mp-530277",
"created_at": "2022-09-04T14:42:12.231660Z",
"structure_string": "Li20 Co22 O42\n1.0\n10.017292 0.006704 33.359343\n1.431319 2.442685 9.101009\n0.000947 0.005276 28.593437\nLi Co O\n20 22 42\ndirect\n0.000051 0.999309 0.000103 Li\n0.142757 0.000300 0.000042 Li\n0.283435 0.999880 0.002695 Li\n0.142806 0.000691 0.333230 Li\n0.428618 0.000285 0.999871 Li\n0.285793 0.999923 0.333273 Li\n0.571450 0.992471 0.002484 Li\n0.142734 0.999694 0.666965 Li\n0.428524 0.000482 0.333239 Li\n0.714333 0.999518 0.000094 Li\n0.283454 0.007979 0.666631 Li\n0.571408 0.007529 0.330849 Li\n0.857064 0.000077 0.000060 Li\n0.429007 0.998523 0.666655 Li\n0.714239 0.999715 0.333462 Li\n0.859422 0.000120 0.330638 Li\n0.713850 0.001477 0.666679 Li\n0.000100 0.999700 0.333291 Li\n0.859403 0.992021 0.666703 Li\n0.000123 0.000306 0.666369 Li\n0.071429 0.500000 0.166667 Co\n0.214155 0.499918 0.166879 Co\n0.071546 0.499593 0.500047 Co\n0.356724 0.499445 0.167405 Co\n0.214167 0.500598 0.499964 Co\n0.500020 0.499971 0.166679 Co\n0.071312 0.500407 0.833286 Co\n0.356711 0.502271 0.499809 Co\n0.642837 0.500029 0.166655 Co\n0.213593 0.501148 0.833723 Co\n0.499872 0.500870 0.498845 Co\n0.786133 0.500555 0.165929 Co\n0.571429 0.000000 0.666667 Co\n0.356037 0.503372 0.834500 Co\n0.642987 0.503443 0.499728 Co\n0.928702 0.500082 0.166455 Co\n0.499870 0.496557 0.833605 Co\n0.786820 0.496628 0.498833 Co\n0.642985 0.499130 0.834488 Co\n0.929264 0.498852 0.499610 Co\n0.786146 0.497729 0.833524 Co\n0.928690 0.499402 0.833369 Co\n0.108642 0.238615 0.079858 O\n0.251205 0.237932 0.080394 O\n0.034215 0.761385 0.253476 O\n0.109199 0.237990 0.412699 O\n0.394212 0.238869 0.079920 O\n0.176823 0.761450 0.253744 O\n0.251111 0.239793 0.413213 O\n0.537047 0.237292 0.080456 O\n0.034222 0.760404 0.587127 O\n0.319856 0.761235 0.253703 O\n0.108635 0.239596 0.746206 O\n0.394187 0.239830 0.412970 O\n0.680002 0.239285 0.079795 O\n0.176807 0.761278 0.587160 O\n0.462855 0.760715 0.253539 O\n0.251044 0.241358 0.746099 O\n0.537033 0.241658 0.412325 O\n0.823002 0.238765 0.079631 O\n0.033658 0.762010 0.920634 O\n0.319049 0.762957 0.587346 O\n0.605810 0.762708 0.252878 O\n0.400037 0.229078 0.743061 O\n0.677237 0.229324 0.419624 O\n0.966034 0.238550 0.079590 O\n0.176692 0.761593 0.920525 O\n0.465632 0.741134 0.590224 O\n0.748645 0.761131 0.253414 O\n0.536866 0.240952 0.747237 O\n0.823930 0.237743 0.412237 O\n0.318928 0.762257 0.921096 O\n0.605991 0.759048 0.586096 O\n0.891652 0.762068 0.252940 O\n0.677225 0.258866 0.743109 O\n0.966165 0.238407 0.412808 O\n0.465620 0.770676 0.913709 O\n0.742820 0.770922 0.590272 O\n0.823809 0.237043 0.745987 O\n0.605824 0.758342 0.921008 O\n0.891813 0.758642 0.587234 O\n0.966050 0.238722 0.746173 O\n0.748670 0.760170 0.920363 O\n0.891746 0.760207 0.920120 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.005609823067639,
"density_atomic": 0.12015881727027804,
"volume": 699.0747904172146,
"volume_molar": 5.011817606738054,
"formula_full": "Li20 Co22 O42",
"formula_reduced": "Li10Co11O21",
"formula_anonymous": "A10B11C21",
"energy": -545.47747693,
"energy_per_atom": -6.493779487261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.58747693,
"band_gap": 0.5341000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.011000Z",
"spacegroup": 2
},
{
"id": "mp-1227006",
"created_at": "2022-09-04T14:42:21.629107Z",
"structure_string": "Dy12 Cd72\n1.0\n-7.817697 7.872304 7.984599\n7.817697 -7.872304 7.984599\n7.817698 7.872304 -7.984599\nDy Cd\n12 72\ndirect\n0.807450 0.509517 0.702067 Dy\n0.192550 0.490483 0.297933 Dy\n0.192550 0.894617 0.702067 Dy\n0.807450 0.105383 0.297933 Dy\n0.108457 0.301907 0.806549 Dy\n0.891543 0.698093 0.193451 Dy\n0.495358 0.301907 0.193451 Dy\n0.504642 0.698093 0.806549 Dy\n0.301089 0.189598 0.490687 Dy\n0.698911 0.810402 0.509313 Dy\n0.301089 0.810402 0.111492 Dy\n0.698911 0.189598 0.888508 Dy\n0.999992 0.678562 0.001996 Cd\n0.323433 0.321438 0.321430 Cd\n0.000008 0.002003 0.678570 Cd\n0.676567 0.997997 0.998004 Cd\n0.000008 0.321438 0.998005 Cd\n0.676567 0.678562 0.678570 Cd\n0.999992 0.997997 0.321430 Cd\n0.323433 0.002003 0.001996 Cd\n0.741617 0.647175 0.905559 Cd\n0.258383 0.352825 0.094441 Cd\n0.258383 0.163942 0.905559 Cd\n0.741617 0.836058 0.094441 Cd\n0.856114 0.090678 0.765436 Cd\n0.143886 0.909322 0.234564 Cd\n0.325241 0.090678 0.234564 Cd\n0.674759 0.909322 0.765436 Cd\n0.095340 0.241220 0.336560 Cd\n0.904660 0.758780 0.663440 Cd\n0.095340 0.758780 0.854121 Cd\n0.904660 0.241220 0.145879 Cd\n0.596014 0.248775 0.652761 Cd\n0.403986 0.751225 0.347239 Cd\n0.403986 0.056747 0.652761 Cd\n0.596014 0.943253 0.347239 Cd\n0.941850 0.347269 0.594581 Cd\n0.058150 0.652731 0.405419 Cd\n0.752688 0.347269 0.405419 Cd\n0.247312 0.652731 0.594581 Cd\n0.345598 0.404214 0.749811 Cd\n0.654402 0.595786 0.250189 Cd\n0.345598 0.595786 0.941384 Cd\n0.654402 0.404214 0.058616 Cd\n0.589435 0.589435 0.000000 Cd\n0.410565 0.410565 0.000000 Cd\n0.594856 0.000000 0.594856 Cd\n0.405144 0.000000 0.405144 Cd\n0.000000 0.404287 0.404287 Cd\n0.000000 0.595713 0.595713 Cd\n0.778537 0.455322 0.918977 Cd\n0.463655 0.544678 0.323215 Cd\n0.221463 0.140440 0.676785 Cd\n0.536345 0.859560 0.081023 Cd\n0.860284 0.083728 0.542377 Cd\n0.139716 0.682093 0.223444 Cd\n0.541351 0.317907 0.457623 Cd\n0.458649 0.916272 0.776556 Cd\n0.318739 0.459486 0.540356 Cd\n0.919131 0.778384 0.459644 Cd\n0.080869 0.540514 0.859253 Cd\n0.681261 0.221616 0.140747 Cd\n0.221463 0.544678 0.081023 Cd\n0.536345 0.455322 0.676785 Cd\n0.778537 0.859560 0.323215 Cd\n0.463655 0.140440 0.918977 Cd\n0.139716 0.916272 0.457623 Cd\n0.860284 0.317907 0.776556 Cd\n0.458649 0.682093 0.542377 Cd\n0.541351 0.083728 0.223444 Cd\n0.681261 0.540514 0.459644 Cd\n0.080869 0.221616 0.540356 Cd\n0.919131 0.459486 0.140747 Cd\n0.318739 0.778384 0.859253 Cd\n0.500000 0.308719 0.808719 Cd\n0.500000 0.691281 0.191281 Cd\n0.692280 0.192280 0.500000 Cd\n0.307720 0.807720 0.500000 Cd\n0.189064 0.500000 0.689064 Cd\n0.810936 0.500000 0.310936 Cd\n0.914668 0.823784 0.909116 Cd\n0.085332 0.176216 0.090884 Cd\n0.085332 0.994448 0.909116 Cd\n0.914668 0.005552 0.090884 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Dy",
"Cd"
],
"chemical_system": "Cd-Dy",
"density": 8.484853337621344,
"density_atomic": 0.04273517299548451,
"volume": 1965.5940086840324,
"volume_molar": 14.091766425366554,
"formula_full": "Dy12 Cd72",
"formula_reduced": "DyCd6",
"formula_anonymous": "AB6",
"energy": -136.15483952,
"energy_per_atom": -1.6208909466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.15483952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.649000Z",
"spacegroup": 71
},
{
"id": "mp-766664",
"created_at": "2022-09-04T14:42:18.449304Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.474621 0.000000 0.000000\n0.000000 8.252104 0.000000\n0.000000 0.000000 18.747251\nLi Fe Si O\n12 12 12 48\ndirect\n0.020478 0.076529 0.082574 Li\n0.483805 0.577137 0.084473 Li\n0.005985 0.420323 0.249015 Li\n0.505985 0.920323 0.250985 Li\n0.983805 0.077137 0.415527 Li\n0.520478 0.576529 0.417426 Li\n0.020478 0.423471 0.582574 Li\n0.483805 0.922863 0.584473 Li\n0.005985 0.079677 0.749015 Li\n0.505985 0.579677 0.750985 Li\n0.983805 0.422863 0.915527 Li\n0.520478 0.923471 0.917426 Li\n0.001104 0.749259 0.999669 Fe\n0.501104 0.250741 0.000331 Fe\n0.509525 0.248319 0.166874 Fe\n0.007395 0.749777 0.166279 Fe\n0.507395 0.249777 0.333721 Fe\n0.009525 0.748319 0.333126 Fe\n0.001104 0.750741 0.499669 Fe\n0.501104 0.249259 0.500331 Fe\n0.509525 0.251681 0.666874 Fe\n0.007395 0.750223 0.666279 Fe\n0.507395 0.250223 0.833721 Fe\n0.009525 0.751681 0.833126 Fe\n0.002431 0.402509 0.082626 Si\n0.506869 0.902871 0.083494 Si\n0.009537 0.095658 0.249840 Si\n0.509537 0.595658 0.250160 Si\n0.006869 0.402871 0.416506 Si\n0.502431 0.902509 0.417374 Si\n0.002431 0.097491 0.582626 Si\n0.506869 0.597129 0.583494 Si\n0.009537 0.404342 0.749840 Si\n0.509537 0.904342 0.750160 Si\n0.006869 0.097129 0.916506 Si\n0.502431 0.597491 0.917374 Si\n0.500607 0.486371 0.988791 O\n0.000607 0.513629 0.011209 O\n0.502725 0.015680 0.012703 O\n0.746689 0.776099 0.083331 O\n0.263417 0.777835 0.083033 O\n0.245181 0.276725 0.083324 O\n0.762108 0.276212 0.083255 O\n0.009657 0.515111 0.153758 O\n0.508688 0.013448 0.155404 O\n0.010695 0.984856 0.178158 O\n0.509003 0.483115 0.179188 O\n0.268798 0.722372 0.249894 O\n0.751425 0.721535 0.249792 O\n0.768798 0.222372 0.250106 O\n0.251425 0.221535 0.250208 O\n0.009003 0.983115 0.320812 O\n0.510695 0.484856 0.321842 O\n0.008688 0.513448 0.344596 O\n0.509657 0.015111 0.346242 O\n0.262108 0.776212 0.416745 O\n0.745181 0.776725 0.416676 O\n0.763417 0.277835 0.416967 O\n0.246689 0.276099 0.416669 O\n0.002725 0.515680 0.487297 O\n0.500607 0.013629 0.488791 O\n0.000607 0.986371 0.511209 O\n0.502725 0.484320 0.512703 O\n0.746689 0.723901 0.583331 O\n0.263417 0.722165 0.583033 O\n0.245181 0.223275 0.583324 O\n0.762108 0.223788 0.583255 O\n0.009657 0.984889 0.653758 O\n0.508688 0.486552 0.655404 O\n0.010695 0.515144 0.678158 O\n0.509003 0.016885 0.679188 O\n0.751425 0.778465 0.749792 O\n0.268798 0.777628 0.749894 O\n0.251425 0.278465 0.750208 O\n0.768798 0.277628 0.750106 O\n0.009003 0.516885 0.820812 O\n0.510695 0.015144 0.821842 O\n0.008688 0.986552 0.844596 O\n0.509657 0.484889 0.846242 O\n0.262108 0.723788 0.916745 O\n0.745181 0.723275 0.916676 O\n0.763417 0.222165 0.916967 O\n0.246689 0.223901 0.916669 O\n0.002725 0.984320 0.987297 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.6436677804133333,
"density_atomic": 0.09917973427065922,
"volume": 846.9472177729971,
"volume_molar": 6.071946859189716,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -637.40816185,
"energy_per_atom": -7.588192402976191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.36016185,
"band_gap": 1.3788999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0985065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.700000Z",
"spacegroup": 33
},
{
"id": "mp-1203957",
"created_at": "2022-09-04T14:42:12.616950Z",
"structure_string": "La8 C8 S8 O60\n1.0\n9.927181 0.000000 0.000000\n0.000000 9.943488 0.000000\n0.000000 6.768739 12.755344\nLa C S O\n8 8 8 60\ndirect\n0.712766 0.206508 0.091221 La\n0.787234 0.206508 0.591221 La\n0.287234 0.793492 0.908779 La\n0.212766 0.793492 0.408779 La\n0.951520 0.550702 0.217128 La\n0.548480 0.550702 0.717128 La\n0.048480 0.449298 0.782872 La\n0.451520 0.449298 0.282872 La\n0.937608 0.449328 0.014440 C\n0.562392 0.449328 0.514440 C\n0.062392 0.550672 0.985560 C\n0.437608 0.550672 0.485560 C\n0.496072 0.494825 0.054306 C\n0.003928 0.494825 0.554306 C\n0.503928 0.505175 0.945694 C\n0.996072 0.505175 0.445694 C\n0.663075 0.778012 0.252049 S\n0.836925 0.778012 0.752049 S\n0.336925 0.221988 0.747951 S\n0.163075 0.221988 0.247951 S\n0.791306 0.217221 0.840903 S\n0.708694 0.217221 0.340903 S\n0.208694 0.782779 0.159097 S\n0.291306 0.782779 0.659097 S\n0.865461 0.436631 0.090827 O\n0.634539 0.436631 0.590827 O\n0.134539 0.563369 0.909173 O\n0.365461 0.563369 0.409173 O\n0.912009 0.381464 0.960814 O\n0.587991 0.381464 0.460814 O\n0.087991 0.618536 0.039186 O\n0.412009 0.618536 0.539186 O\n0.562761 0.391097 0.127356 O\n0.937239 0.391097 0.627356 O\n0.437239 0.608903 0.872644 O\n0.062761 0.608903 0.372644 O\n0.422473 0.590333 0.065863 O\n0.077527 0.590333 0.565863 O\n0.577527 0.409667 0.934137 O\n0.922473 0.409667 0.434137 O\n0.480828 0.093736 0.163672 O\n0.019172 0.093736 0.663672 O\n0.519172 0.906264 0.836328 O\n0.980828 0.906264 0.336328 O\n0.790226 0.729357 0.067597 O\n0.709774 0.729357 0.567597 O\n0.209774 0.270643 0.932403 O\n0.290226 0.270643 0.432403 O\n0.950197 0.048353 0.186449 O\n0.549803 0.048353 0.686449 O\n0.049803 0.951647 0.813551 O\n0.450197 0.951647 0.313551 O\n0.665113 0.938401 0.165948 O\n0.834887 0.938401 0.665948 O\n0.334887 0.061599 0.834052 O\n0.165113 0.061599 0.334052 O\n0.570228 0.688357 0.221078 O\n0.929772 0.688357 0.721078 O\n0.429772 0.311643 0.778922 O\n0.070228 0.311643 0.278922 O\n0.619717 0.771645 0.352353 O\n0.880283 0.771645 0.852353 O\n0.380283 0.228355 0.647647 O\n0.119717 0.228355 0.147647 O\n0.801818 0.715272 0.263619 O\n0.698182 0.715272 0.763619 O\n0.198182 0.284728 0.736381 O\n0.301818 0.284728 0.236381 O\n0.720377 0.143564 0.942678 O\n0.779623 0.143564 0.442678 O\n0.279623 0.856436 0.057322 O\n0.220377 0.856436 0.557322 O\n0.765361 0.387047 0.786753 O\n0.734639 0.387047 0.286753 O\n0.234639 0.612953 0.213247 O\n0.265361 0.612953 0.713247 O\n0.746657 0.151454 0.772788 O\n0.753343 0.151454 0.272788 O\n0.253343 0.848546 0.227212 O\n0.246657 0.848546 0.727212 O\n0.940265 0.196979 0.856922 O\n0.559735 0.196979 0.356922 O\n0.059735 0.803021 0.143078 O\n0.440265 0.803021 0.643078 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"La",
"C",
"S",
"O"
],
"chemical_system": "C-La-O-S",
"density": 3.1966228717661407,
"density_atomic": 0.06671483498025402,
"volume": 1259.090276171139,
"volume_molar": 9.026689134106991,
"formula_full": "La8 C8 S8 O60",
"formula_reduced": "La2C2S2O15",
"formula_anonymous": "A2B2C2D15",
"energy": -598.47865448,
"energy_per_atom": -7.124745886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.25865448,
"band_gap": 0.2617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.343042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.911000Z",
"spacegroup": 14
},
{
"id": "mp-559704",
"created_at": "2022-09-04T14:42:20.322440Z",
"structure_string": "P4 H36 C12 S8 N4 Cl4 O16\n1.0\n22.593440 0.000000 0.000000\n0.000000 5.752495 0.000000\n0.000000 5.276174 8.196510\nP H C S N Cl O\n4 36 12 8 4 4 16\ndirect\n0.424787 0.726454 0.795858 P\n0.075213 0.726454 0.295858 P\n0.575213 0.273546 0.204142 P\n0.924787 0.273546 0.704142 P\n0.911292 0.382767 0.434195 H\n0.568240 0.036479 0.750070 H\n0.289164 0.631571 0.225854 H\n0.931760 0.036479 0.250070 H\n0.848597 0.513216 0.485529 H\n0.258921 0.807692 0.786974 H\n0.643629 0.146828 0.068001 H\n0.151403 0.486784 0.514471 H\n0.752696 0.050640 0.428422 H\n0.466473 0.742001 0.445224 H\n0.252696 0.949360 0.071578 H\n0.789164 0.368429 0.274146 H\n0.247304 0.949360 0.571578 H\n0.604164 0.355264 0.597763 H\n0.411292 0.617233 0.065805 H\n0.241079 0.807692 0.286974 H\n0.033527 0.742001 0.945224 H\n0.356371 0.853172 0.931999 H\n0.966473 0.257999 0.054776 H\n0.104164 0.644736 0.902237 H\n0.758921 0.192308 0.713026 H\n0.710836 0.368429 0.774146 H\n0.210836 0.631571 0.725854 H\n0.651403 0.513216 0.985529 H\n0.588708 0.382767 0.934195 H\n0.395836 0.644736 0.402237 H\n0.741079 0.192308 0.213026 H\n0.431760 0.963521 0.249930 H\n0.143629 0.853172 0.431999 H\n0.747304 0.050640 0.928422 H\n0.533527 0.257999 0.554776 H\n0.856371 0.146828 0.568001 H\n0.088708 0.617233 0.565805 H\n0.895836 0.355264 0.097763 H\n0.348597 0.486784 0.014471 H\n0.068240 0.963521 0.749930 H\n0.879613 0.340649 0.530687 C\n0.075883 0.815775 0.880849 C\n0.120387 0.659351 0.469313 C\n0.249439 0.761087 0.193690 C\n0.250561 0.761087 0.693690 C\n0.424117 0.815775 0.380849 C\n0.620387 0.340649 0.030687 C\n0.749439 0.238913 0.306310 C\n0.924117 0.184225 0.119151 C\n0.575883 0.184225 0.619151 C\n0.379613 0.659351 0.969313 C\n0.750561 0.238913 0.806310 C\n0.112468 0.003525 0.951896 S\n0.808942 0.446203 0.804199 S\n0.191058 0.553797 0.195801 S\n0.887532 0.996475 0.048104 S\n0.308942 0.553797 0.695801 S\n0.691058 0.446203 0.304199 S\n0.612468 0.996475 0.548104 S\n0.387532 0.003525 0.451896 S\n0.128408 0.759318 0.154929 N\n0.371592 0.759318 0.654929 N\n0.628408 0.240682 0.345071 N\n0.871592 0.240682 0.845071 N\n0.459394 0.327049 0.890027 Cl\n0.540606 0.672951 0.109973 Cl\n0.959394 0.672951 0.609973 Cl\n0.040606 0.327049 0.390027 Cl\n0.301887 0.511713 0.563654 O\n0.683134 0.683853 0.140729 O\n0.929062 0.806992 0.046751 O\n0.668367 0.893420 0.631064 O\n0.429062 0.193008 0.453249 O\n0.570938 0.806992 0.546751 O\n0.183134 0.316147 0.359271 O\n0.070938 0.193008 0.953249 O\n0.316866 0.316147 0.859271 O\n0.801887 0.488287 0.936346 O\n0.331633 0.106580 0.368936 O\n0.698113 0.488287 0.436346 O\n0.198113 0.511713 0.063654 O\n0.831633 0.893420 0.131064 O\n0.816866 0.683853 0.640729 O\n0.168367 0.106580 0.868936 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.5816173015573523,
"density_atomic": 0.07885181657540993,
"volume": 1065.2893445982515,
"volume_molar": 7.63728855154621,
"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
"energy_per_atom": -5.470006928928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.58858203000005,
"band_gap": 4.0199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
},
{
"id": "mp-1208651",
"created_at": "2022-09-04T14:42:14.585504Z",
"structure_string": "Y4 Mg16 Si16 O48\n1.0\n7.317533 -7.317533 5.565419\n7.317533 7.317533 -5.565419\n-7.317533 7.317533 5.565419\nY Mg Si O\n4 16 16 48\ndirect\n0.500000 0.000000 0.500000 Y\n0.750000 0.500000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.250000 0.500000 0.750000 Y\n0.201764 0.443567 0.130419 Mg\n0.686851 0.556433 0.758196 Mg\n0.008196 0.571345 0.951763 Mg\n0.048237 0.056433 0.619581 Mg\n0.380419 0.428655 0.436851 Mg\n0.563149 0.943567 0.991804 Mg\n0.241804 0.928655 0.798237 Mg\n0.869581 0.071345 0.313149 Mg\n0.379559 0.245851 0.601332 Mg\n0.355480 0.754149 0.133708 Mg\n0.383708 0.278228 0.129559 Mg\n0.870441 0.254149 0.148668 Mg\n0.851332 0.721772 0.105480 Mg\n0.894520 0.745851 0.616292 Mg\n0.866292 0.221772 0.620441 Mg\n0.398668 0.778228 0.644520 Mg\n0.625000 0.250000 0.875000 Si\n0.625000 0.750000 0.375000 Si\n0.625000 0.250000 0.375000 Si\n0.125000 0.750000 0.375000 Si\n0.125000 0.250000 0.375000 Si\n0.125000 0.750000 0.875000 Si\n0.125000 0.250000 0.875000 Si\n0.625000 0.750000 0.875000 Si\n0.254218 0.656967 0.322072 Si\n0.665105 0.343033 0.597250 Si\n0.847250 0.432145 0.004218 Si\n0.995782 0.843033 0.427928 Si\n0.572072 0.567855 0.415105 Si\n0.584895 0.156967 0.152750 Si\n0.402750 0.067855 0.745782 Si\n0.677928 0.932145 0.334895 Si\n0.294789 0.059259 0.323141 O\n0.263882 0.940741 0.235530 O\n0.485530 0.471648 0.044789 O\n0.955211 0.440741 0.426859 O\n0.573141 0.528352 0.013882 O\n0.986118 0.559259 0.514470 O\n0.764470 0.028352 0.705211 O\n0.676859 0.971648 0.736118 O\n0.019109 0.161342 0.183560 O\n0.022218 0.838658 0.857766 O\n0.107766 0.335548 0.769109 O\n0.230891 0.338658 0.566440 O\n0.433560 0.664452 0.772218 O\n0.227782 0.661342 0.892234 O\n0.142234 0.164452 0.980891 O\n0.816440 0.835548 0.977782 O\n0.411529 0.432757 0.273639 O\n0.840882 0.567243 0.978772 O\n0.228772 0.637890 0.161529 O\n0.838471 0.067243 0.476361 O\n0.523639 0.362110 0.590882 O\n0.409118 0.932757 0.771228 O\n0.021228 0.862110 0.588471 O\n0.726361 0.137890 0.159118 O\n0.252842 0.519949 0.334397 O\n0.814448 0.480051 0.732893 O\n0.982893 0.418445 0.002842 O\n0.997158 0.980051 0.415603 O\n0.584397 0.581555 0.564448 O\n0.435552 0.019949 0.017107 O\n0.267107 0.081555 0.747158 O\n0.665603 0.918445 0.185552 O\n0.514785 0.321480 0.818410 O\n0.496930 0.678520 0.193305 O\n0.443305 0.196375 0.264785 O\n0.735215 0.178520 0.931590 O\n0.068410 0.803625 0.246930 O\n0.753070 0.821480 0.556695 O\n0.806695 0.303625 0.485215 O\n0.181590 0.696375 0.503070 O\n0.683663 0.210975 0.617534 O\n0.406559 0.789025 0.472688 O\n0.722688 0.566129 0.433663 O\n0.566337 0.289025 0.132466 O\n0.867534 0.433871 0.156559 O\n0.843441 0.710975 0.277312 O\n0.527312 0.933871 0.316337 O\n0.382466 0.066129 0.593441 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Y",
"density": 2.732914350844166,
"density_atomic": 0.07046801678002049,
"volume": 1192.0301413082507,
"volume_molar": 8.545920596572591,
"formula_full": "Y4 Mg16 Si16 O48",
"formula_reduced": "YMg4(SiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -538.2946657299999,
"energy_per_atom": -6.408269830119046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.56666573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.34887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 88
},
{
"id": "mp-1226477",
"created_at": "2022-09-04T14:42:23.260426Z",
"structure_string": "Co20 Sb60 I4\n1.0\n4.554195 6.444913 0.000000\n-4.554195 6.444913 0.000000\n0.000000 6.400402 32.114444\nCo Sb I\n20 60 4\ndirect\n0.099973 0.600034 0.799948 Co\n0.500000 0.000000 0.000000 Co\n0.900027 0.399966 0.200052 Co\n0.298726 0.800105 0.400670 Co\n0.701274 0.199894 0.599330 Co\n0.299960 0.800170 0.900035 Co\n0.700040 0.199830 0.099965 Co\n0.099994 0.599915 0.300173 Co\n0.500000 0.000000 0.500000 Co\n0.900006 0.400085 0.699827 Co\n0.800170 0.299960 0.900035 Co\n0.199830 0.700040 0.099965 Co\n0.599915 0.099994 0.300173 Co\n0.000000 0.500000 0.500000 Co\n0.400085 0.900006 0.699827 Co\n0.600034 0.099973 0.799948 Co\n0.000000 0.500000 0.000000 Co\n0.399966 0.900027 0.200052 Co\n0.800106 0.298726 0.400670 Co\n0.199895 0.701274 0.599330 Co\n0.162322 0.841167 0.832797 Sb\n0.562504 0.241110 0.032798 Sb\n0.962254 0.641458 0.232766 Sb\n0.360653 0.040757 0.433080 Sb\n0.761333 0.441306 0.632827 Sb\n0.037746 0.358542 0.767234 Sb\n0.437496 0.758890 0.967202 Sb\n0.837678 0.158833 0.167203 Sb\n0.238667 0.558694 0.367173 Sb\n0.639347 0.959243 0.566920 Sb\n0.841167 0.162322 0.832797 Sb\n0.241110 0.562504 0.032798 Sb\n0.641458 0.962254 0.232766 Sb\n0.040757 0.360653 0.433080 Sb\n0.441306 0.761333 0.632827 Sb\n0.358542 0.037746 0.767234 Sb\n0.758890 0.437496 0.967202 Sb\n0.158833 0.837678 0.167203 Sb\n0.558694 0.238667 0.367173 Sb\n0.959243 0.639347 0.566920 Sb\n0.128358 0.800382 0.731965 Sb\n0.528255 0.200463 0.931985 Sb\n0.928208 0.600235 0.132004 Sb\n0.327863 0.000175 0.332046 Sb\n0.730411 0.398500 0.531922 Sb\n0.071792 0.399765 0.867996 Sb\n0.471745 0.799537 0.068015 Sb\n0.871642 0.199618 0.268035 Sb\n0.269589 0.601500 0.468078 Sb\n0.672137 0.999825 0.667954 Sb\n0.399765 0.071792 0.867996 Sb\n0.799537 0.471745 0.068015 Sb\n0.199618 0.871642 0.268035 Sb\n0.601500 0.269589 0.468078 Sb\n0.999825 0.672137 0.667954 Sb\n0.800382 0.128358 0.731965 Sb\n0.200463 0.528255 0.931985 Sb\n0.600235 0.928208 0.132004 Sb\n0.000175 0.327863 0.332046 Sb\n0.398500 0.730411 0.531922 Sb\n0.569243 0.569243 0.864976 Sb\n0.969343 0.969343 0.065006 Sb\n0.369497 0.369497 0.265047 Sb\n0.770260 0.770260 0.465157 Sb\n0.169640 0.169640 0.664954 Sb\n0.630503 0.630503 0.734953 Sb\n0.030657 0.030657 0.934994 Sb\n0.430757 0.430757 0.135024 Sb\n0.830360 0.830360 0.335046 Sb\n0.229740 0.229740 0.534843 Sb\n0.762364 0.762364 0.800821 Sb\n0.162524 0.162524 0.000706 Sb\n0.562337 0.562337 0.200662 Sb\n0.962486 0.962486 0.401133 Sb\n0.362085 0.362085 0.600938 Sb\n0.437663 0.437663 0.799338 Sb\n0.837476 0.837476 0.999293 Sb\n0.237636 0.237636 0.199179 Sb\n0.637915 0.637915 0.399062 Sb\n0.037514 0.037514 0.598867 Sb\n0.400290 0.400290 0.699654 I\n0.799953 0.799953 0.900001 I\n0.200047 0.200047 0.099999 I\n0.599710 0.599710 0.300346 I\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Co",
"Sb",
"I"
],
"chemical_system": "Co-I-Sb",
"density": 7.92028120871873,
"density_atomic": 0.04455743699057282,
"volume": 1885.2071769247452,
"volume_molar": 13.515455930003618,
"formula_full": "Co20 Sb60 I4",
"formula_reduced": "Co5Sb15I",
"formula_anonymous": "AB5C15",
"energy": -420.29578047,
"energy_per_atom": -5.0035211960714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.25978047000007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1122389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.521000Z",
"spacegroup": 12
}
]
}