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=-total_magnetization&page=10134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10132",
"results": [
{
"id": "mp-22756",
"created_at": "2022-09-04T14:48:12.301765Z",
"structure_string": "K4 Pb2 O6\n1.0\n3.543838 -5.415628 0.000000\n3.543838 5.415628 0.000000\n0.000000 0.000000 6.103039\nK Pb O\n4 2 6\ndirect\n0.522541 0.197084 0.734459 K\n0.802916 0.477459 0.234459 K\n0.477459 0.802916 0.234459 K\n0.197084 0.522541 0.734459 K\n0.098799 0.098799 0.271710 Pb\n0.901201 0.901201 0.771710 Pb\n0.163993 0.897853 0.008081 O\n0.836007 0.102147 0.508081 O\n0.102147 0.836007 0.508081 O\n0.897853 0.163993 0.008081 O\n0.622917 0.622917 0.868212 O\n0.377083 0.377083 0.368212 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 4.726493754623123,
"density_atomic": 0.05122505336274788,
"volume": 234.26037089746978,
"volume_molar": 11.756241066953088,
"formula_full": "K4 Pb2 O6",
"formula_reduced": "K2PbO3",
"formula_anonymous": "AB2C3",
"energy": -60.64206725,
"energy_per_atom": -5.053505604166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.52006725,
"band_gap": 1.2096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.533000Z",
"spacegroup": 36
},
{
"id": "mp-1516913",
"created_at": "2022-09-04T14:39:58.225700Z",
"structure_string": "Sr8 Ce4 Bi4 O24\n1.0\n8.708741 0.000000 -0.000000\n-0.000000 8.708741 0.000000\n0.000000 -0.000000 8.708741\nSr Ce Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.250000 0.750000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.211217 0.300133 0.498598 O\n0.211217 0.699867 0.501402 O\n0.788783 0.300133 0.501402 O\n0.788783 0.699867 0.498598 O\n0.300133 0.498598 0.211217 O\n0.699867 0.501402 0.211217 O\n0.300133 0.501402 0.788783 O\n0.699867 0.498598 0.788783 O\n0.498598 0.211217 0.300133 O\n0.501402 0.211217 0.699867 O\n0.501402 0.788783 0.300133 O\n0.498598 0.788783 0.699867 O\n0.288783 0.199867 0.001402 O\n0.288783 0.800133 0.998598 O\n0.711217 0.199867 0.998598 O\n0.711217 0.800133 0.001402 O\n0.199867 0.001402 0.288783 O\n0.800133 0.998598 0.288783 O\n0.199867 0.998598 0.711217 O\n0.800133 0.001402 0.711217 O\n0.001402 0.288783 0.199867 O\n0.998598 0.288783 0.800133 O\n0.998598 0.711217 0.199867 O\n0.001402 0.711217 0.800133 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ce-O-Sr",
"density": 6.238320878298409,
"density_atomic": 0.06056111565943726,
"volume": 660.4898137104709,
"volume_molar": 9.943906571776584,
"formula_full": "Sr8 Ce4 Bi4 O24",
"formula_reduced": "Sr2CeBiO6",
"formula_anonymous": "ABC2D6",
"energy": -286.55995106,
"energy_per_atom": -7.1639987765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.07195106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.508000Z",
"spacegroup": 201
},
{
"id": "mp-767265",
"created_at": "2022-09-04T14:45:19.442810Z",
"structure_string": "V1 Bi25 O40\n1.0\n5.203621 7.366636 0.000000\n-5.203621 7.366636 0.000000\n0.000000 0.008453 14.734327\nV Bi O\n1 25 40\ndirect\n0.000980 0.999020 0.000000 V\n0.909262 0.945012 0.251313 Bi\n0.773008 0.723473 0.072936 Bi\n0.356441 0.990944 0.152188 Bi\n0.976254 0.325778 0.171738 Bi\n0.555648 0.583103 0.252265 Bi\n0.755082 0.738550 0.431323 Bi\n0.604230 0.242385 0.098659 Bi\n0.218779 0.575096 0.077657 Bi\n0.264223 0.906019 0.404103 Bi\n0.910221 0.273511 0.416072 Bi\n0.165992 0.528515 0.335059 Bi\n0.837176 0.488915 0.652213 Bi\n0.496985 0.503015 0.500000 Bi\n0.511085 0.162824 0.347787 Bi\n0.471485 0.834008 0.664941 Bi\n0.093981 0.735777 0.595897 Bi\n0.726489 0.089779 0.583928 Bi\n0.424904 0.781221 0.922343 Bi\n0.757615 0.395770 0.901341 Bi\n0.261450 0.244918 0.568677 Bi\n0.416897 0.444352 0.747735 Bi\n0.674222 0.023746 0.828262 Bi\n0.009056 0.643559 0.847812 Bi\n0.054988 0.090738 0.748687 Bi\n0.276527 0.226992 0.927064 Bi\n0.806558 0.999004 0.000160 O\n0.402657 0.001527 0.000794 O\n0.765325 0.495422 0.123449 O\n0.497358 0.754634 0.130635 O\n0.993290 0.741497 0.371888 O\n0.098524 0.901132 0.097078 O\n0.430113 0.949446 0.316493 O\n0.939828 0.421268 0.311312 O\n0.998473 0.597343 0.999206 O\n0.804204 0.196180 0.195258 O\n0.948324 0.938945 0.689401 O\n0.305021 0.317810 0.056135 O\n0.451707 0.437313 0.182799 O\n0.809709 0.821660 0.556027 O\n0.862226 0.498585 0.499758 O\n0.314726 0.685402 0.313334 O\n0.072001 0.561513 0.186727 O\n0.559320 0.069055 0.180490 O\n0.000996 0.193442 0.999840 O\n0.623527 0.375835 0.374724 O\n0.498285 0.756183 0.500772 O\n0.742818 0.006086 0.366908 O\n0.993914 0.257182 0.633092 O\n0.624165 0.376473 0.625276 O\n0.243817 0.501715 0.499228 O\n0.930945 0.440680 0.819510 O\n0.438487 0.927999 0.813273 O\n0.501415 0.137774 0.500242 O\n0.314598 0.685274 0.686666 O\n0.178340 0.190291 0.443973 O\n0.682190 0.694979 0.943865 O\n0.061055 0.051676 0.310599 O\n0.562687 0.548293 0.817201 O\n0.803820 0.195796 0.804742 O\n0.578732 0.060172 0.688688 O\n0.050555 0.569887 0.683507 O\n0.098868 0.901476 0.902922 O\n0.258503 0.006710 0.628112 O\n0.245366 0.502642 0.869364 O\n0.504578 0.234675 0.876551 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 8.695610236047578,
"density_atomic": 0.05842635150785553,
"volume": 1129.6272708578454,
"volume_molar": 10.307233987031198,
"formula_full": "V1 Bi25 O40",
"formula_reduced": "V(Bi5O8)5",
"formula_anonymous": "AB25C40",
"energy": -414.90412711,
"energy_per_atom": -6.286426168333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.72412711,
"band_gap": 1.8282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.490000Z",
"spacegroup": 5
},
{
"id": "mp-28668",
"created_at": "2022-09-04T14:42:26.257497Z",
"structure_string": "B36 H44 N16\n1.0\n6.162275 0.000000 0.000000\n0.000000 8.550396 0.000000\n0.000000 1.751071 19.699588\nB H N\n36 44 16\ndirect\n0.759177 0.087922 0.192539 B\n0.259177 0.912078 0.307461 B\n0.240823 0.912078 0.807461 B\n0.740823 0.087922 0.692539 B\n0.696199 0.970127 0.127228 B\n0.196199 0.029873 0.372772 B\n0.303801 0.029873 0.872772 B\n0.803801 0.970127 0.627228 B\n0.745343 0.087823 0.051548 B\n0.245343 0.912177 0.448452 B\n0.254657 0.912177 0.948452 B\n0.754657 0.087823 0.551548 B\n0.608655 0.287970 0.049923 B\n0.108655 0.712030 0.450077 B\n0.391345 0.712030 0.950077 B\n0.891345 0.287970 0.549923 B\n0.622376 0.291157 0.181784 B\n0.122376 0.708843 0.318216 B\n0.377624 0.708843 0.818216 B\n0.877624 0.291157 0.681784 B\n0.929733 0.081016 0.121199 B\n0.429733 0.918984 0.378801 B\n0.070267 0.918984 0.878801 B\n0.570267 0.081016 0.621199 B\n0.884926 0.260801 0.067838 B\n0.384926 0.739199 0.432162 B\n0.115074 0.739199 0.932162 B\n0.615074 0.260801 0.567838 B\n0.745860 0.403673 0.108231 B\n0.245860 0.596327 0.391769 B\n0.254140 0.596327 0.891769 B\n0.754140 0.403673 0.608231 B\n0.894068 0.261435 0.160039 B\n0.394068 0.738565 0.339961 B\n0.105932 0.738565 0.839961 B\n0.605932 0.261435 0.660039 B\n0.786671 0.033304 0.249460 H\n0.286671 0.966696 0.250540 H\n0.213329 0.966696 0.750540 H\n0.713329 0.033304 0.749460 H\n0.659231 0.833015 0.133248 H\n0.159231 0.166985 0.366752 H\n0.340769 0.166985 0.866752 H\n0.840769 0.833015 0.633248 H\n0.769655 0.029518 0.999583 H\n0.269655 0.970482 0.500417 H\n0.230345 0.970482 0.000417 H\n0.730345 0.029518 0.499583 H\n0.524242 0.337427 0.998281 H\n0.024242 0.662573 0.501719 H\n0.475758 0.662573 0.001719 H\n0.975758 0.337427 0.498281 H\n0.368754 0.389882 0.114786 H\n0.868754 0.610118 0.385214 H\n0.631246 0.610118 0.885214 H\n0.131246 0.389882 0.614786 H\n0.102434 0.017532 0.122454 H\n0.602434 0.982468 0.377546 H\n0.897566 0.982468 0.877546 H\n0.397566 0.017532 0.622454 H\n0.024219 0.299808 0.027782 H\n0.524219 0.700192 0.472218 H\n0.975781 0.700192 0.972218 H\n0.475781 0.299808 0.527782 H\n0.767303 0.542189 0.103445 H\n0.267303 0.457811 0.396555 H\n0.232697 0.457811 0.896555 H\n0.732697 0.542189 0.603445 H\n0.037375 0.301773 0.195407 H\n0.537375 0.698227 0.304593 H\n0.962625 0.698227 0.804593 H\n0.462625 0.301773 0.695407 H\n0.560373 0.038984 0.077182 H\n0.060373 0.961016 0.422818 H\n0.439627 0.961016 0.922818 H\n0.939627 0.038984 0.577182 H\n0.569674 0.037931 0.174300 H\n0.069674 0.962069 0.325700 H\n0.430326 0.962069 0.825700 H\n0.930326 0.037931 0.674300 H\n0.702076 0.362913 0.348743 N\n0.202076 0.637087 0.151257 N\n0.297924 0.637087 0.651257 N\n0.797924 0.362913 0.848743 N\n0.627291 0.354685 0.295948 N\n0.127291 0.645315 0.204052 N\n0.372709 0.645315 0.704052 N\n0.872709 0.354685 0.795948 N\n0.529907 0.352706 0.242179 N\n0.029907 0.647294 0.257821 N\n0.470093 0.647294 0.757821 N\n0.970093 0.352706 0.742179 N\n0.504936 0.320891 0.116153 N\n0.004936 0.679109 0.383847 N\n0.495064 0.679109 0.883847 N\n0.995064 0.320891 0.616153 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 1.052110039459308,
"density_atomic": 0.09248829753859349,
"volume": 1037.9691545294274,
"volume_molar": 6.511246201160838,
"formula_full": "B36 H44 N16",
"formula_reduced": "B9H11N4",
"formula_anonymous": "A4B9C11",
"energy": -536.1916395999999,
"energy_per_atom": -5.5853295791666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.4156396,
"band_gap": 3.0055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.328000Z",
"spacegroup": 14
},
{
"id": "mp-1079999",
"created_at": "2022-09-04T14:39:48.790373Z",
"structure_string": "Zr4 Ni2 P4\n1.0\n1.888279 -3.270596 0.000000\n1.888279 3.270596 0.000000\n0.000000 0.000000 13.128891\nZr Ni P\n4 2 4\ndirect\n0.333333 0.666667 0.390392 Zr\n0.666667 0.333333 0.609608 Zr\n0.666667 0.333333 0.890392 Zr\n0.333333 0.666667 0.109608 Zr\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Zr",
"density": 6.20723312020359,
"density_atomic": 0.061666442804287416,
"volume": 162.16275084550102,
"volume_molar": 9.765669116204162,
"formula_full": "Zr4 Ni2 P4",
"formula_reduced": "Zr2NiP2",
"formula_anonymous": "AB2C2",
"energy": -80.24920674,
"energy_per_atom": -8.024920674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.24920674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.615000Z",
"spacegroup": 194
},
{
"id": "mp-1203238",
"created_at": "2022-09-04T14:44:23.266168Z",
"structure_string": "K8 Ge4 B16 H4 O38\n1.0\n0.000000 -6.892558 0.000000\n-6.147831 3.446279 0.286233\n-0.163395 0.000000 -20.663915\nK Ge B H O\n8 4 16 4 38\ndirect\n0.028474 0.718773 0.202644 K\n0.309701 0.281227 0.297356 K\n0.971526 0.281227 0.797356 K\n0.690299 0.718773 0.702644 K\n0.278280 0.738930 0.012554 K\n0.539350 0.261070 0.487446 K\n0.721720 0.261070 0.987446 K\n0.460650 0.738930 0.512554 K\n0.663560 0.041613 0.175501 Ge\n0.621946 0.958387 0.324499 Ge\n0.336440 0.958387 0.824499 Ge\n0.378054 0.041613 0.675501 Ge\n0.513465 0.588600 0.149278 B\n0.924865 0.411400 0.350722 B\n0.486535 0.411400 0.850722 B\n0.075135 0.588600 0.649278 B\n0.405516 0.214372 0.116034 B\n0.191144 0.785628 0.383966 B\n0.594484 0.785628 0.883966 B\n0.808856 0.214372 0.616034 B\n0.120407 0.298027 0.146532 B\n0.822380 0.701973 0.353468 B\n0.879593 0.701973 0.853468 B\n0.177620 0.298027 0.646532 B\n0.167959 0.240058 0.031380 B\n0.927901 0.759942 0.468620 B\n0.832041 0.759942 0.968620 B\n0.072099 0.240058 0.531380 B\n0.817582 0.783799 0.066623 H\n0.033784 0.216201 0.433377 H\n0.182418 0.216201 0.933377 H\n0.966216 0.783799 0.566623 H\n0.213224 0.154296 0.156706 O\n0.058928 0.845704 0.343294 O\n0.786776 0.845704 0.843294 O\n0.941072 0.154296 0.656706 O\n0.934671 0.256062 0.189832 O\n0.678610 0.743938 0.310168 O\n0.065329 0.743938 0.810168 O\n0.321390 0.256062 0.689832 O\n0.518413 0.000000 0.250000 O\n0.481587 0.000000 0.750000 O\n0.683664 0.806569 0.149733 O\n0.877096 0.193431 0.350267 O\n0.316336 0.193431 0.850267 O\n0.122904 0.806569 0.649733 O\n0.583135 0.440686 0.134677 O\n0.142449 0.559314 0.365323 O\n0.416865 0.559314 0.865323 O\n0.857551 0.440686 0.634677 O\n0.896969 0.754212 0.032066 O\n0.142757 0.245788 0.467934 O\n0.103031 0.245788 0.967934 O\n0.857243 0.754212 0.532066 O\n0.494858 0.062315 0.116025 O\n0.432543 0.937685 0.383975 O\n0.505142 0.937685 0.883975 O\n0.567457 0.062315 0.616025 O\n0.952423 0.718269 0.922906 O\n0.234154 0.281731 0.577094 O\n0.047577 0.281731 0.077094 O\n0.765846 0.718269 0.422906 O\n0.296649 0.534466 0.159919 O\n0.762183 0.465534 0.340081 O\n0.703351 0.465534 0.840081 O\n0.237817 0.534466 0.659919 O\n0.654516 0.788330 0.954909 O\n0.866186 0.211670 0.545091 O\n0.345484 0.211670 0.045091 O\n0.133814 0.788330 0.454909 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"Ge",
"B",
"H",
"O"
],
"chemical_system": "B-Ge-H-K-O",
"density": 2.6318880905120468,
"density_atomic": 0.07991406594586982,
"volume": 875.9409144244374,
"volume_molar": 7.535770691581538,
"formula_full": "K8 Ge4 B16 H4 O38",
"formula_reduced": "K4Ge2B8H2O19",
"formula_anonymous": "A2B2C4D8E19",
"energy": -513.9777731,
"energy_per_atom": -7.342539615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.8717731,
"band_gap": 4.1044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.879000Z",
"spacegroup": 15
},
{
"id": "mp-1019743",
"created_at": "2022-09-04T14:47:02.415533Z",
"structure_string": "Ga3 B1 N4\n1.0\n4.310381 0.000000 0.000000\n0.000000 4.310381 0.000000\n0.000000 0.000000 4.310381\nGa B N\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.779568 0.779568 0.220432 N\n0.779568 0.220432 0.779568 N\n0.220432 0.779568 0.779568 N\n0.220432 0.220432 0.220432 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"B",
"N"
],
"chemical_system": "B-Ga-N",
"density": 5.722975679555642,
"density_atomic": 0.09989482902667891,
"volume": 80.08422535928702,
"volume_molar": 6.028480972114851,
"formula_full": "Ga3 B1 N4",
"formula_reduced": "Ga3BN4",
"formula_anonymous": "AB3C4",
"energy": -54.18540911,
"energy_per_atom": -6.77317613875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.74140911,
"band_gap": 2.3955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.919000Z",
"spacegroup": 215
},
{
"id": "mp-1224259",
"created_at": "2022-09-04T14:43:11.795108Z",
"structure_string": "Hf1 Ti1 Mo4\n1.0\n0.000000 3.756917 3.756917\n3.756917 0.000000 3.756917\n3.756917 3.756917 0.000000\nHf Ti Mo\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Ti\n0.625088 0.625088 0.124736 Mo\n0.625088 0.124736 0.625088 Mo\n0.124736 0.625088 0.625088 Mo\n0.625088 0.625088 0.625088 Mo\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Ti",
"Mo"
],
"chemical_system": "Hf-Mo-Ti",
"density": 9.552948280341798,
"density_atomic": 0.05657524629252991,
"volume": 106.0534490468887,
"volume_molar": 10.64447997073086,
"formula_full": "Hf1 Ti1 Mo4",
"formula_reduced": "HfTiMo4",
"formula_anonymous": "ABC4",
"energy": -61.71003689,
"energy_per_atom": -10.285006148333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.71003689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.895000Z",
"spacegroup": 216
},
{
"id": "mp-1079347",
"created_at": "2022-09-04T14:40:08.254210Z",
"structure_string": "La2 As4 Rh4\n1.0\n4.331525 0.000000 0.000000\n0.000000 4.331525 0.000000\n0.000000 0.000000 10.090091\nLa As Rh\n2 4 4\ndirect\n0.000000 0.500000 0.254012 La\n0.500000 0.000000 0.745988 La\n0.000000 0.000000 0.500000 As\n0.500000 0.500000 0.500000 As\n0.000000 0.500000 0.863489 As\n0.500000 0.000000 0.136511 As\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.620176 Rh\n0.500000 0.000000 0.379824 Rh\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"As",
"Rh"
],
"chemical_system": "As-La-Rh",
"density": 8.676030245660387,
"density_atomic": 0.05282302476811355,
"volume": 189.31138540245936,
"volume_molar": 11.400598103642196,
"formula_full": "La2 As4 Rh4",
"formula_reduced": "La(AsRh)2",
"formula_anonymous": "AB2C2",
"energy": -67.75321445,
"energy_per_atom": -6.775321445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.75321445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.178000Z",
"spacegroup": 129
},
{
"id": "mp-1216105",
"created_at": "2022-09-04T14:45:09.925478Z",
"structure_string": "Y2 Ga6 Ni2 Ge2\n1.0\n-2.103727 2.103727 12.058245\n2.103727 -2.103727 12.058245\n2.103727 2.103727 -12.058245\nY Ga Ni Ge\n2 6 2 2\ndirect\n0.846828 0.846828 0.000000 Y\n0.143672 0.143672 0.000000 Y\n0.738971 0.238971 0.500000 Ga\n0.238971 0.738971 0.500000 Ga\n0.947154 0.447154 0.500000 Ga\n0.447154 0.947154 0.500000 Ga\n0.055878 0.555878 0.500000 Ga\n0.555878 0.055878 0.500000 Ga\n0.000783 0.000783 0.000000 Ni\n0.282250 0.282250 0.000000 Ni\n0.649123 0.649123 0.000000 Ge\n0.376406 0.376406 0.000000 Ge\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Y",
"Ga",
"Ni",
"Ge"
],
"chemical_system": "Ga-Ge-Ni-Y",
"density": 6.680771538078638,
"density_atomic": 0.056215799209653895,
"volume": 213.46312191073946,
"volume_molar": 10.712541393462608,
"formula_full": "Y2 Ga6 Ni2 Ge2",
"formula_reduced": "YGa3NiGe",
"formula_anonymous": "ABCD3",
"energy": -58.14368673,
"energy_per_atom": -4.8453072275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.14368673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.505000Z",
"spacegroup": 107
},
{
"id": "mp-13956",
"created_at": "2022-09-04T14:39:26.200267Z",
"structure_string": "Ag16 P8 Se24\n1.0\n6.631262 0.000000 0.000000\n0.000000 11.755565 0.000000\n0.000000 0.000000 14.701324\nAg P Se\n16 8 24\ndirect\n0.780082 0.286746 0.628895 Ag\n0.280082 0.213254 0.371105 Ag\n0.219918 0.786746 0.871105 Ag\n0.719918 0.713254 0.128895 Ag\n0.464260 0.304641 0.107114 Ag\n0.964260 0.195359 0.892886 Ag\n0.535740 0.804641 0.392886 Ag\n0.035740 0.695359 0.607114 Ag\n0.575378 0.615912 0.875272 Ag\n0.075378 0.884088 0.124728 Ag\n0.424622 0.115912 0.624728 Ag\n0.924622 0.384088 0.375272 Ag\n0.583330 0.361000 0.887781 Ag\n0.083330 0.139000 0.112219 Ag\n0.416670 0.861000 0.612219 Ag\n0.916670 0.639000 0.387781 Ag\n0.107513 0.469265 0.800645 P\n0.607513 0.030735 0.199355 P\n0.892487 0.969265 0.699355 P\n0.392487 0.530735 0.300645 P\n0.062641 0.505016 0.955686 P\n0.562641 0.994984 0.044314 P\n0.937359 0.005016 0.544314 P\n0.437359 0.494984 0.455686 P\n0.259416 0.301145 0.790085 Se\n0.759416 0.198855 0.209915 Se\n0.740584 0.801145 0.709915 Se\n0.240584 0.698855 0.290085 Se\n0.802810 0.470334 0.738951 Se\n0.302810 0.029666 0.261049 Se\n0.197190 0.970334 0.761049 Se\n0.697190 0.529666 0.238951 Se\n0.135628 0.486469 0.519097 Se\n0.635628 0.013531 0.480903 Se\n0.864372 0.986469 0.980903 Se\n0.364372 0.513531 0.019097 Se\n0.619041 0.637203 0.513909 Se\n0.119041 0.862797 0.486091 Se\n0.380959 0.137203 0.986091 Se\n0.880959 0.362797 0.013909 Se\n0.590885 0.323615 0.463002 Se\n0.090885 0.176385 0.536998 Se\n0.409115 0.823615 0.036998 Se\n0.909115 0.676385 0.963002 Se\n0.207639 0.384452 0.246113 Se\n0.707639 0.115548 0.753887 Se\n0.792361 0.884452 0.253887 Se\n0.292361 0.615548 0.746113 Se\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-P-Se",
"density": 5.605577976817469,
"density_atomic": 0.041883705189043996,
"volume": 1146.0304140560113,
"volume_molar": 14.37824264309663,
"formula_full": "Ag16 P8 Se24",
"formula_reduced": "Ag2PSe3",
"formula_anonymous": "AB2C3",
"energy": -188.8581404,
"energy_per_atom": -3.9345445916666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.5301404,
"band_gap": 0.8588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 19
},
{
"id": "mp-560236",
"created_at": "2022-09-04T14:43:40.934230Z",
"structure_string": "Mg2 F4\n1.0\n1.969444 5.229324 0.000000\n-1.969444 5.229324 0.000000\n0.000000 4.243429 5.266902\nMg F\n2 4\ndirect\n0.895403 0.895403 0.849133 Mg\n0.104597 0.104597 0.150867 Mg\n0.648799 0.648799 0.104055 F\n0.000000 0.000000 0.500000 F\n0.351201 0.351201 0.895945 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"F"
],
"chemical_system": "F-Mg",
"density": 1.9072398465790905,
"density_atomic": 0.05530658332476194,
"volume": 108.48618083615503,
"volume_molar": 10.888650858502334,
"formula_full": "Mg2 F4",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -33.17712476,
"energy_per_atom": -5.529520793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.32912476,
"band_gap": 6.3851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.278000Z",
"spacegroup": 12
}
]
}