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=-formation_energy_per_atom&page=12098",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12096",
"results": [
{
"id": "mp-1219511",
"created_at": "2022-09-04T14:48:05.898456Z",
"structure_string": "Sb4 O16\n1.0\n-3.664909 3.695316 5.229185\n3.664909 -3.695316 5.229185\n3.664909 3.695316 -5.229185\nSb O\n4 16\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.926735 0.675392 0.851364 O\n0.324028 0.075371 0.648636 O\n0.925666 0.675666 0.250000 O\n0.322383 0.072383 0.250000 O\n0.926735 0.075371 0.251343 O\n0.324028 0.675392 0.248657 O\n0.073265 0.324608 0.148636 O\n0.675972 0.924629 0.351364 O\n0.074334 0.324334 0.750000 O\n0.677617 0.927617 0.750000 O\n0.073265 0.924629 0.748657 O\n0.675972 0.324608 0.751343 O\n0.376528 0.626528 0.750000 O\n0.623472 0.373472 0.250000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 4.355589117867341,
"density_atomic": 0.07060268535334725,
"volume": 283.27534427204057,
"volume_molar": 8.52961998521844,
"formula_full": "Sb4 O16",
"formula_reduced": "SbO4",
"formula_anonymous": "AB4",
"energy": -110.40425858,
"energy_per_atom": -5.520212929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.41225858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0081998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.902000Z",
"spacegroup": 74
},
{
"id": "mp-34140",
"created_at": "2022-09-04T14:48:05.575783Z",
"structure_string": "Zn6 Fe12 O24\n1.0\n3.032681 -5.252757 0.000000\n3.032681 5.252757 0.000000\n0.000000 0.000000 14.849718\nZn Fe O\n6 12 24\ndirect\n0.666667 0.333333 0.954644 Zn\n0.000000 0.000000 0.998153 Zn\n0.000000 0.000000 0.624599 Zn\n0.333333 0.666667 0.292391 Zn\n0.666667 0.333333 0.710197 Zn\n0.000000 0.000000 0.375065 Zn\n0.164648 0.835352 0.833566 Fe\n0.000352 0.500176 0.500672 Fe\n0.333333 0.666667 0.667781 Fe\n0.164648 0.329296 0.833566 Fe\n0.499824 0.500176 0.500672 Fe\n0.670704 0.835352 0.833566 Fe\n0.666667 0.333333 0.334622 Fe\n0.499824 0.999648 0.500672 Fe\n0.832312 0.167688 0.166918 Fe\n0.832312 0.664624 0.166918 Fe\n0.335376 0.167688 0.166918 Fe\n0.333333 0.666667 0.042942 Fe\n0.844280 0.155720 0.908977 O\n0.844280 0.688560 0.908977 O\n0.000000 0.000000 0.758933 O\n0.311440 0.155720 0.908977 O\n0.180517 0.819483 0.579478 O\n0.030068 0.515034 0.753574 O\n0.333333 0.666667 0.911946 O\n0.484966 0.969932 0.753574 O\n0.180517 0.361034 0.579478 O\n0.333333 0.666667 0.426857 O\n0.638966 0.819483 0.579478 O\n0.484966 0.515034 0.753574 O\n0.514244 0.485756 0.246807 O\n0.360754 0.180377 0.419886 O\n0.666667 0.333333 0.573283 O\n0.819623 0.639246 0.419886 O\n0.666667 0.333333 0.092997 O\n0.514244 0.028488 0.246807 O\n0.971512 0.485756 0.246807 O\n0.819623 0.180377 0.419886 O\n0.679526 0.839763 0.089253 O\n0.160237 0.320474 0.089253 O\n0.000000 0.000000 0.238154 O\n0.160237 0.839763 0.089253 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.077257515794636,
"density_atomic": 0.08877425733840598,
"volume": 473.11012515595263,
"volume_molar": 6.783656592072295,
"formula_full": "Zn6 Fe12 O24",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -300.25443138,
"energy_per_atom": -7.148915032857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.69443138,
"band_gap": 1.1565999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0007259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.277000Z",
"spacegroup": 156
},
{
"id": "mp-1204594",
"created_at": "2022-09-04T14:48:05.776564Z",
"structure_string": "K4 U4 P4 O28 F4\n1.0\n6.881660 0.000000 -0.454051\n0.000000 8.695229 0.000000\n0.084291 0.000000 12.464787\nK U P O F\n4 4 4 28 4\ndirect\n0.365787 0.803239 0.549233 K\n0.865787 0.696761 0.049233 K\n0.634213 0.196761 0.450767 K\n0.134213 0.303239 0.950767 K\n0.353162 0.530360 0.254042 U\n0.853162 0.969640 0.754042 U\n0.646838 0.469640 0.745958 U\n0.146838 0.030360 0.245958 U\n0.849966 0.373375 0.235699 P\n0.349966 0.126625 0.735699 P\n0.150034 0.626625 0.764301 P\n0.650034 0.873375 0.264301 P\n0.656810 0.414821 0.283472 O\n0.156810 0.085179 0.783472 O\n0.343190 0.585179 0.716528 O\n0.843190 0.914821 0.216528 O\n0.915398 0.216098 0.281278 O\n0.415398 0.283902 0.781278 O\n0.084602 0.783902 0.718722 O\n0.584602 0.716098 0.218722 O\n0.493084 0.998683 0.237755 O\n0.993084 0.501317 0.737755 O\n0.506916 0.001317 0.762245 O\n0.006916 0.498683 0.262245 O\n0.360297 0.579981 0.395653 O\n0.860297 0.920019 0.895653 O\n0.639703 0.420019 0.604347 O\n0.139703 0.079981 0.104347 O\n0.333637 0.478074 0.112743 O\n0.833637 0.021926 0.612743 O\n0.666363 0.521926 0.887257 O\n0.166363 0.978074 0.387257 O\n0.841491 0.379265 0.110472 O\n0.341491 0.120735 0.610472 O\n0.158509 0.620735 0.889528 O\n0.658509 0.879265 0.389528 O\n0.584442 0.178647 0.036618 O\n0.084442 0.321353 0.536618 O\n0.415558 0.821353 0.963382 O\n0.915558 0.678647 0.463382 O\n0.302473 0.268832 0.291339 F\n0.802473 0.231168 0.791338 F\n0.697527 0.731168 0.708662 F\n0.197527 0.768832 0.208661 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"U",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-U",
"density": 3.9085432953118278,
"density_atomic": 0.05896575310163386,
"volume": 746.1958456489352,
"volume_molar": 10.212946402329822,
"formula_full": "K4 U4 P4 O28 F4",
"formula_reduced": "KUPO7F",
"formula_anonymous": "ABCDE7",
"energy": -327.96442485,
"energy_per_atom": -7.453736928409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.88042485,
"band_gap": 0.1532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0081683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.645000Z",
"spacegroup": 14
},
{
"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 0.143598 Mo\n0.675415 0.081669 0.528759 Mo\n0.583033 0.041855 0.749879 Mo\n0.917200 0.041793 0.582869 Mo\n0.028642 0.544899 0.175647 Mo\n0.175440 0.418347 0.355407 Mo\n0.355410 0.536687 0.028675 Mo\n0.823658 0.082149 0.643495 Mo\n0.083036 0.458143 0.417292 Mo\n0.250235 0.583608 0.082722 Mo\n0.417194 0.458213 0.250030 Mo\n0.143604 0.537031 0.323669 Mo\n0.323666 0.417859 0.472066 Mo\n0.473797 0.545475 0.142194 Mo\n0.528150 0.205226 0.855897 Mo\n0.676926 0.332668 0.526773 Mo\n0.857311 0.212956 0.675497 Mo\n0.582521 0.291777 0.750173 Mo\n0.750221 0.166479 0.916862 Mo\n0.918265 0.292117 0.581577 Mo\n0.027326 0.795358 0.175722 Mo\n0.176630 0.668098 0.355984 Mo\n0.642081 0.212685 0.973692 Mo\n0.357499 0.787541 0.026662 Mo\n0.823338 0.332247 0.643157 Mo\n0.972393 0.205026 0.823514 Mo\n0.082856 0.708325 0.416869 Mo\n0.249975 0.834166 0.081634 Mo\n0.417214 0.708022 0.250350 Mo\n0.143593 0.787128 0.323702 Mo\n0.324299 0.667149 0.473569 Mo\n0.472289 0.794962 0.143298 Mo\n0.526546 0.454875 0.857475 Mo\n0.675599 0.582468 0.527399 Mo\n0.855989 0.462950 0.676521 Mo\n0.581642 0.542095 0.749946 Mo\n0.750023 0.416280 0.917464 Mo\n0.916786 0.541875 0.582823 Mo\n0.175607 0.917536 0.357262 Mo\n0.643097 0.462811 0.972130 Mo\n0.823488 0.582005 0.643670 Mo\n0.971683 0.455055 0.823512 Mo\n0.081638 0.957903 0.418321 Mo\n0.416786 0.958129 0.250308 Mo\n0.323518 0.917989 0.471701 Mo\n0.527353 0.704636 0.857151 Mo\n0.676643 0.831895 0.528378 Mo\n0.857484 0.712458 0.676839 Mo\n0.582852 0.791675 0.750164 Mo\n0.749983 0.665835 0.918288 Mo\n0.917207 0.791968 0.582461 Mo\n0.643600 0.712867 0.972219 Mo\n0.824322 0.832847 0.642161 Mo\n0.972275 0.705041 0.823135 Mo\n0.528614 0.955093 0.855256 Mo\n0.855438 0.963305 0.675402 Mo\n0.750210 0.916389 0.917175 Mo\n0.643598 0.962969 0.971787 Mo\n0.973801 0.954515 0.824119 Mo\n0.135829 0.000037 0.136265 S\n0.284575 0.151648 0.016271 S\n0.363706 0.000032 0.363876 S\n0.445358 0.173754 0.054718 S\n0.136178 0.249888 0.136393 S\n0.121412 0.067171 0.516552 S\n0.785148 0.099003 0.121066 S\n0.483403 0.165668 0.215694 S\n0.249683 0.098272 0.553654 S\n0.016204 0.165713 0.622107 S\n0.285140 0.401001 0.017073 S\n0.946819 0.075974 0.249642 S\n0.622382 0.182538 0.285150 S\n0.377417 0.067244 0.715133 S\n0.363793 0.250008 0.363853 S\n0.054716 0.173851 0.749985 S\n0.446815 0.424031 0.053530 S\n0.983857 0.084458 0.377536 S\n0.135133 0.500031 0.135112 S\n0.122394 0.317465 0.515290 S\n0.750132 0.152305 0.445526 S\n0.515975 0.084591 0.784575 S\n0.215085 0.151468 0.877734 S\n0.784589 0.348360 0.122842 S\n0.483865 0.415541 0.215362 S\n0.250130 0.347702 0.554730 S\n0.877657 0.182748 0.484035 S\n0.864132 -0.000046 0.863850 S\n0.015980 0.415413 0.622932 S\n0.554796 0.076078 0.945478 S\n0.284870 0.651406 0.016565 S\n0.945375 0.326253 0.249717 S\n0.636183 0.250116 0.635932 S\n0.621415 0.432831 0.285231 S\n0.377660 0.317260 0.715010 S\n0.364142 0.500048 0.363657 S\n0.054777 0.423927 0.749787 S\n0.715436 0.098446 0.983691 S\n0.445430 0.673782 0.054719 S\n0.983403 0.334338 0.378347 S\n0.136354 0.750104 0.135883 S\n0.122932 0.567214 0.515841 S\n0.749693 0.401732 0.446733 S\n0.516205 0.334293 0.784945 S\n0.215421 0.401553 0.877483 S\n0.785059 0.598372 0.122292 S\n0.483900 0.665655 0.215080 S\n0.249771 0.597607 0.554834 S\n0.877407 0.432761 0.484098 S\n0.863794 0.250006 0.863852 S\n0.016802 0.665998 0.621147 S\n0.554722 0.326157 0.945374 S\n0.285044 0.901626 0.015787 S\n0.945779 0.576113 0.250082 S\n0.635824 0.499957 0.636424 S\n0.622128 0.682725 0.285124 S\n0.378348 0.567030 0.715485 S\n0.363977 0.749986 0.363798 S\n0.053492 0.674283 0.749753 S\n0.715094 0.348533 0.983600 S\n0.445761 0.923884 0.054546 S\n0.984020 0.584518 0.377337 S\n0.122139 0.817264 0.516046 S\n0.749985 0.652361 0.445324 S\n0.515472 0.584396 0.784958 S\n0.215249 0.651501 0.877593 S\n0.784884 0.848592 0.122183 S\n0.484019 0.915476 0.215419 S\n0.249983 0.847633 0.554777 S\n0.877362 0.682777 0.484197 S\n0.863693 0.499973 0.863994 S\n0.015475 0.915605 0.622536 S\n0.554451 0.576181 0.945581 S\n0.945442 0.826210 0.249865 S\n0.636361 0.749884 0.636316 S\n0.622925 0.932785 0.284699 S\n0.377367 0.817215 0.715320 S\n0.054438 0.923816 0.750311 S\n0.715774 0.598847 0.983041 S\n0.983901 0.834337 0.377716 S\n0.749779 0.902390 0.445267 S\n0.516795 0.833999 0.785146 S\n0.215760 0.901148 0.878444 S\n0.878346 0.932972 0.483603 S\n0.863980 0.750008 0.863750 S\n0.553503 0.825713 0.946894 S\n0.635121 0.999968 0.635233 S\n0.715266 0.848494 0.983601 S\n",
"nsites": 174,
"nelements": 3,
"elements": [
"K",
"Mo",
"S"
],
"chemical_system": "K-Mo-S",
"density": 4.656439969939946,
"density_atomic": 0.0474785295913488,
"volume": 3664.8144223848294,
"volume_molar": 12.683924316597436,
"formula_full": "K14 Mo72 S88",
"formula_reduced": "K7(Mo9S11)4",
"formula_anonymous": "A7B36C44",
"energy": -1337.54499873,
"energy_per_atom": -7.687040222586208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.28099873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.263000Z",
"spacegroup": 7
},
{
"id": "mp-1198684",
"created_at": "2022-09-04T14:48:05.789344Z",
"structure_string": "K12 Mo14 O68\n1.0\n4.424442 -9.755774 0.000000\n4.424442 9.755774 0.000000\n0.000000 0.000000 19.146522\nK Mo O\n12 14 68\ndirect\n0.613840 0.613840 0.500000 K\n0.613840 0.613840 0.000000 K\n0.231965 0.504020 0.250000 K\n0.504020 0.231965 0.750000 K\n0.964371 0.143448 0.388523 K\n0.143448 0.964371 0.611477 K\n0.964371 0.143448 0.111477 K\n0.143448 0.964371 0.888523 K\n0.742719 0.333278 0.460522 K\n0.333278 0.742719 0.539478 K\n0.742719 0.333278 0.039478 K\n0.333278 0.742719 0.960522 K\n0.191078 0.912103 0.419732 Mo\n0.912103 0.191078 0.580268 Mo\n0.191078 0.912103 0.080268 Mo\n0.912103 0.191078 0.919732 Mo\n0.144571 0.877224 0.250000 Mo\n0.877224 0.144571 0.750000 Mo\n0.373301 0.260500 0.337799 Mo\n0.260500 0.373301 0.662201 Mo\n0.373301 0.260500 0.162201 Mo\n0.260500 0.373301 0.837799 Mo\n0.456657 0.907613 0.337176 Mo\n0.907613 0.456657 0.662824 Mo\n0.456657 0.907613 0.162824 Mo\n0.907613 0.456657 0.837176 Mo\n0.969011 0.806725 0.472165 O\n0.806725 0.969011 0.527835 O\n0.969011 0.806725 0.027835 O\n0.806725 0.969011 0.972165 O\n0.990648 0.692785 0.465098 O\n0.692785 0.990648 0.534902 O\n0.990648 0.692785 0.034902 O\n0.692785 0.990648 0.965098 O\n0.016997 0.777981 0.325658 O\n0.777981 0.016997 0.674342 O\n0.016997 0.777981 0.174342 O\n0.777981 0.016997 0.825658 O\n0.317748 0.004120 0.493164 O\n0.004120 0.317748 0.506836 O\n0.317748 0.004120 0.006836 O\n0.004120 0.317748 0.993164 O\n0.349495 0.036122 0.337649 O\n0.036122 0.349495 0.662351 O\n0.349495 0.036122 0.162351 O\n0.036122 0.349495 0.837649 O\n0.185601 0.087257 0.398244 O\n0.087257 0.185601 0.601756 O\n0.185601 0.087257 0.101756 O\n0.087257 0.185601 0.898244 O\n0.259337 0.784332 0.397895 O\n0.784332 0.259337 0.602105 O\n0.259337 0.784332 0.102105 O\n0.784332 0.259337 0.897895 O\n0.190697 0.081052 0.250000 O\n0.081052 0.190697 0.750000 O\n0.257235 0.794773 0.250000 O\n0.794773 0.257235 0.750000 O\n0.535751 0.364791 0.398270 O\n0.364791 0.535751 0.601730 O\n0.535751 0.364791 0.101730 O\n0.364791 0.535751 0.898270 O\n0.494455 0.331811 0.250000 O\n0.331811 0.494455 0.750000 O\n0.303220 0.370859 0.337527 O\n0.370859 0.303220 0.662473 O\n0.303220 0.370859 0.162473 O\n0.370859 0.303220 0.837527 O\n0.616499 0.051589 0.395645 O\n0.051589 0.616499 0.604355 O\n0.616499 0.051589 0.104355 O\n0.051589 0.616499 0.895645 O\n0.568718 0.023374 0.250000 O\n0.023374 0.568718 0.750000 O\n0.461887 0.748281 0.333543 O\n0.748281 0.461887 0.666457 O\n0.461887 0.748281 0.166457 O\n0.748281 0.461887 0.833543 O\n0.931664 0.116462 0.250000 O\n0.116462 0.931664 0.750000 O\n0.863682 0.381864 0.250000 O\n0.381864 0.863682 0.750000 O\n0.800376 0.805303 0.380068 O\n0.805303 0.800376 0.619932 O\n0.800376 0.805303 0.119932 O\n0.805303 0.800376 0.880068 O\n0.340720 0.535194 0.426176 O\n0.535194 0.340720 0.573824 O\n0.340720 0.535194 0.073824 O\n0.535194 0.340720 0.926176 O\n0.929729 0.384350 0.307865 O\n0.384350 0.929729 0.692135 O\n0.929729 0.384350 0.192135 O\n0.384350 0.929729 0.807865 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 2.9137461474117146,
"density_atomic": 0.05687058891312794,
"volume": 1652.8754457526138,
"volume_molar": 10.589200630925514,
"formula_full": "K12 Mo14 O68",
"formula_reduced": "K6Mo7O34",
"formula_anonymous": "A6B7C34",
"energy": -593.13153771,
"energy_per_atom": -6.3099099756382975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.30353771,
"band_gap": 0.019,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8525527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.958000Z",
"spacegroup": 40
},
{
"id": "mp-20014",
"created_at": "2022-09-04T14:48:05.794189Z",
"structure_string": "Al4 V4 Mo4 O28\n1.0\n5.451499 0.000000 0.000000\n0.000000 8.304975 0.000000\n0.000000 0.000000 12.961972\nAl V Mo O\n4 4 4 28\ndirect\n0.750000 0.234005 0.112277 Al\n0.250000 0.765995 0.887723 Al\n0.250000 0.734005 0.387723 Al\n0.750000 0.265995 0.612277 Al\n0.250000 0.432514 0.985442 V\n0.750000 0.567486 0.014558 V\n0.750000 0.932514 0.514558 V\n0.250000 0.067486 0.485442 V\n0.750000 0.045010 0.855094 Mo\n0.250000 0.954990 0.144906 Mo\n0.250000 0.545010 0.644906 Mo\n0.750000 0.454990 0.355094 Mo\n0.250000 0.283823 0.905238 O\n0.750000 0.716177 0.094762 O\n0.750000 0.783823 0.594762 O\n0.250000 0.216177 0.405238 O\n0.022250 0.598877 0.930566 O\n0.522250 0.401123 0.069434 O\n0.977750 0.098877 0.569434 O\n0.477750 0.901123 0.430566 O\n0.977750 0.401123 0.069434 O\n0.477750 0.598877 0.930566 O\n0.022250 0.901123 0.430566 O\n0.522250 0.098877 0.569434 O\n0.491118 0.585894 0.351329 O\n0.991118 0.414106 0.648671 O\n0.508882 0.085894 0.148671 O\n0.008882 0.914106 0.851329 O\n0.508882 0.414106 0.648671 O\n0.008882 0.585894 0.351329 O\n0.491118 0.914106 0.851329 O\n0.991118 0.085894 0.148671 O\n0.750000 0.344388 0.473508 O\n0.250000 0.655612 0.526492 O\n0.250000 0.844388 0.026492 O\n0.750000 0.155612 0.973508 O\n0.750000 0.322260 0.246119 O\n0.250000 0.677740 0.753881 O\n0.250000 0.822260 0.253881 O\n0.750000 0.177740 0.746119 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Al",
"V",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-V",
"density": 3.2354550346927797,
"density_atomic": 0.06816079483051528,
"volume": 586.8476167195777,
"volume_molar": 8.835197381389566,
"formula_full": "Al4 V4 Mo4 O28",
"formula_reduced": "AlVMoO7",
"formula_anonymous": "ABCD7",
"energy": -331.6473994400001,
"energy_per_atom": -8.291184986000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.80339944,
"band_gap": 2.0209,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.899000Z",
"spacegroup": 62
},
{
"id": "mp-772554",
"created_at": "2022-09-04T14:48:05.859670Z",
"structure_string": "Li4 Nb3 V5 O16\n1.0\n6.062467 0.004308 0.061465\n-3.027512 5.243630 -0.000318\n0.100986 0.057778 9.854693\nLi Nb V O\n4 3 5 16\ndirect\n0.332983 0.666513 0.898292 Li\n0.016838 0.008431 0.994609 Li\n0.018159 0.009084 0.494593 Li\n0.669125 0.334603 0.386735 Li\n0.660992 0.830545 0.214905 Nb\n0.821969 0.649009 0.713810 Nb\n0.822010 0.173068 0.713804 Nb\n0.169687 0.828460 0.213371 V\n0.321219 0.660619 0.485505 V\n0.169747 0.341186 0.213369 V\n0.345438 0.172737 0.710954 V\n0.658331 0.329182 0.993665 V\n0.155119 0.823443 0.599480 O\n0.036775 0.518387 0.334085 O\n0.346703 0.673355 0.100416 O\n0.993633 0.996779 0.312546 O\n0.994849 0.997475 0.810783 O\n0.155132 0.331714 0.599490 O\n0.481212 0.958964 0.341060 O\n0.481185 0.522249 0.341049 O\n0.327515 0.163726 0.102816 O\n0.672645 0.836336 0.601335 O\n0.526140 0.489013 0.844342 O\n0.526139 0.037178 0.844334 O\n0.671692 0.335848 0.586914 O\n0.830575 0.672078 0.102921 O\n0.963500 0.481803 0.849732 O\n0.830683 0.158517 0.102927 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.330365545734925,
"density_atomic": 0.08935424937111794,
"volume": 313.3594674799033,
"volume_molar": 6.739624363009358,
"formula_full": "Li4 Nb3 V5 O16",
"formula_reduced": "Li4Nb3V5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -236.1622428,
"energy_per_atom": -8.434365814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.6702428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.056000Z",
"spacegroup": 8
},
{
"id": "mp-1235147",
"created_at": "2022-09-04T14:48:05.576425Z",
"structure_string": "Sr2 Li1 Ti6 N2 O11\n1.0\n-0.000596 3.887113 0.000177\n-7.551081 1.944707 -0.099621\n-1.373761 0.000719 9.287338\nSr Li Ti N O\n2 1 6 2 11\ndirect\n0.529607 0.938397 0.766577 Sr\n0.445057 0.105944 0.230457 Sr\n0.711573 0.573314 0.958305 Li\n0.124008 0.748415 0.101567 Ti\n0.162332 0.671523 0.423511 Ti\n0.233699 0.529342 0.751528 Ti\n0.759773 0.476817 0.239181 Ti\n0.831402 0.334158 0.561779 Ti\n0.881925 0.232851 0.918692 Ti\n0.230657 0.535136 0.254590 N\n0.831404 0.333801 0.088770 N\n0.058884 0.878252 0.295563 O\n0.127285 0.741451 0.628238 O\n0.174311 0.647959 0.920754 O\n0.630355 0.735718 0.107323 O\n0.691749 0.612894 0.442135 O\n0.759334 0.478067 0.766332 O\n0.298257 0.400224 0.568984 O\n0.370818 0.255107 0.872492 O\n0.869869 0.257051 0.384070 O\n0.933069 0.131146 0.684998 O\n0.001959 0.992445 0.988852 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"N",
"O"
],
"chemical_system": "Li-N-O-Sr-Ti",
"density": 4.094093572999729,
"density_atomic": 0.08054986448772945,
"volume": 273.1227437800515,
"volume_molar": 7.476289126367657,
"formula_full": "Sr2 Li1 Ti6 N2 O11",
"formula_reduced": "Sr2LiTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -191.57088606,
"energy_per_atom": -8.707767548181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.29188606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0480342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.269000Z",
"spacegroup": 8
},
{
"id": "mp-1047169",
"created_at": "2022-09-04T14:48:05.616848Z",
"structure_string": "Al1 Ag1 W2 O8\n1.0\n5.128212 0.000000 0.000000\n-1.988356 5.361866 0.000000\n-0.173847 -2.295023 5.251014\nAl Ag W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Ag\n0.252564 0.499645 0.184704 W\n0.747436 0.500355 0.815296 W\n0.212805 0.788540 0.439482 O\n0.228249 0.255906 0.329714 O\n0.131824 0.689154 0.962350 O\n0.328160 0.295268 0.813396 O\n0.771751 0.744094 0.670286 O\n0.787195 0.211460 0.560518 O\n0.868176 0.310846 0.037650 O\n0.671840 0.704732 0.186604 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Al-O-W",
"density": 7.251473479899772,
"density_atomic": 0.08311054745986791,
"volume": 144.38600594941948,
"volume_molar": 7.245940430013346,
"formula_full": "Al1 Ag1 W2 O8",
"formula_reduced": "AlAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -96.55308201,
"energy_per_atom": -8.0460901675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.18108201,
"band_gap": 1.5724,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.967000Z",
"spacegroup": 2
},
{
"id": "mp-1044002",
"created_at": "2022-09-04T14:48:05.634308Z",
"structure_string": "La2 Ta2 Fe2 O12\n1.0\n5.636249 0.000000 0.000000\n0.000000 5.569995 0.000000\n0.000000 5.521081 7.883840\nLa Ta Fe O\n2 2 2 12\ndirect\n0.206755 0.739358 0.251507 La\n0.793245 0.739358 0.751507 La\n0.731659 0.491047 0.503955 Ta\n0.268341 0.491047 0.003955 Ta\n0.741000 0.000769 0.998551 Fe\n0.259000 0.000769 0.498551 Fe\n0.230093 0.785721 0.751570 O\n0.017921 0.259124 0.977359 O\n0.011274 0.712097 0.521199 O\n0.988726 0.712097 0.021199 O\n0.982079 0.259124 0.477359 O\n0.769907 0.785721 0.251570 O\n0.741673 0.176754 0.748181 O\n0.536595 0.747566 0.537130 O\n0.537658 0.326980 0.960737 O\n0.462342 0.326980 0.460737 O\n0.463405 0.747566 0.037130 O\n0.258327 0.176754 0.248181 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Ta",
"density": 6.329324427708237,
"density_atomic": 0.0727260041992916,
"volume": 247.50431703458463,
"volume_molar": 8.280587977166304,
"formula_full": "La2 Ta2 Fe2 O12",
"formula_reduced": "LaTaFeO6",
"formula_anonymous": "ABCD6",
"energy": -160.07381382,
"energy_per_atom": -8.892989656666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.31781382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.770000Z",
"spacegroup": 7
},
{
"id": "mp-1184752",
"created_at": "2022-09-04T14:48:05.699878Z",
"structure_string": "In1 Ge3\n1.0\n0.000000 3.500863 3.500863\n3.500863 0.000000 3.500863\n3.500863 3.500863 0.000000\nIn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Ge"
],
"chemical_system": "Ge-In",
"density": 6.438669844719917,
"density_atomic": 0.046612741707253574,
"volume": 85.81344614143445,
"volume_molar": 12.919516294109927,
"formula_full": "In1 Ge3",
"formula_reduced": "InGe3",
"formula_anonymous": "AB3",
"energy": -15.42084513,
"energy_per_atom": -3.8552112825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.42084513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.342000Z",
"spacegroup": 225
},
{
"id": "mp-541614",
"created_at": "2022-09-04T14:48:05.752156Z",
"structure_string": "K3 Mo10 O30\n1.0\n3.848287 9.503620 0.000000\n-3.848287 9.503620 0.000000\n0.000000 4.983627 8.936845\nK Mo O\n3 10 30\ndirect\n0.500000 0.500000 0.500000 K\n0.184005 0.184005 0.272445 K\n0.815995 0.815995 0.727555 K\n0.776547 0.776547 0.172150 Mo\n0.223453 0.223453 0.827850 Mo\n0.333479 0.822835 0.041230 Mo\n0.177165 0.666521 0.958770 Mo\n0.666521 0.177165 0.958770 Mo\n0.822835 0.333479 0.041230 Mo\n0.611076 0.110290 0.344931 Mo\n0.889710 0.388924 0.655069 Mo\n0.388924 0.889710 0.655069 Mo\n0.110290 0.611076 0.344931 Mo\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.753822 0.753822 0.026877 O\n0.246178 0.246178 0.973123 O\n0.683511 0.683511 0.333178 O\n0.316489 0.316489 0.666822 O\n0.578429 0.578429 0.014721 O\n0.421571 0.421571 0.985279 O\n0.087803 0.087803 0.005887 O\n0.912197 0.912197 0.994113 O\n0.844276 0.844276 0.311828 O\n0.155724 0.155724 0.688172 O\n0.358073 0.358073 0.330220 O\n0.641927 0.641927 0.669780 O\n0.350852 0.844981 0.188852 O\n0.155019 0.649148 0.811148 O\n0.649148 0.155019 0.811148 O\n0.844981 0.350852 0.188852 O\n0.572736 0.057677 0.160650 O\n0.942323 0.427264 0.839350 O\n0.427264 0.942323 0.839350 O\n0.057677 0.572736 0.160650 O\n0.688249 0.128727 0.449374 O\n0.871273 0.311751 0.550626 O\n0.311751 0.871273 0.550626 O\n0.128727 0.688249 0.449374 O\n0.714104 0.205909 0.145747 O\n0.794091 0.285896 0.854253 O\n0.285896 0.794091 0.854253 O\n0.205909 0.714104 0.145747 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 3.9543657920070814,
"density_atomic": 0.06578058293546189,
"volume": 653.6883390374909,
"volume_molar": 9.154891141521798,
"formula_full": "K3 Mo10 O30",
"formula_reduced": "K3(MoO3)10",
"formula_anonymous": "A3B10C30",
"energy": -346.58204321,
"energy_per_atom": -8.060047516511627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.95204321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9835081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.774000Z",
"spacegroup": 12
}
]
}