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=-energy_per_atom&page=10188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10186",
"results": [
{
"id": "mp-555929",
"created_at": "2022-09-04T14:45:21.588939Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-0.000034 5.733394 -0.010930\n-0.000019 -0.003447 8.098454\n5.762629 -0.000034 -0.000014\nSr Mn Mo O\n4 2 2 12\ndirect\n0.494387 0.249541 0.531114 Sr\n0.005612 0.250459 0.031114 Sr\n0.994388 0.749541 0.968886 Sr\n0.505613 0.750459 0.468887 Sr\n0.999995 0.500000 0.499996 Mn\n0.500003 0.999995 0.999998 Mn\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.768498 0.534760 0.203686 O\n0.231502 0.465241 0.796315 O\n0.268436 0.034778 0.296406 O\n0.731564 0.965223 0.703595 O\n0.568348 0.264023 0.984652 O\n0.931659 0.236127 0.484650 O\n0.068342 0.763874 0.515351 O\n0.431653 0.735978 0.015348 O\n0.299192 0.462919 0.270229 O\n0.799274 0.962903 0.229839 O\n0.200726 0.037098 0.770161 O\n0.700808 0.537082 0.729771 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.239322020701259,
"density_atomic": 0.07474734655558704,
"volume": 267.5680264466202,
"volume_molar": 8.056661590684747,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.13676568,
"energy_per_atom": -7.956838284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.15276568,
"band_gap": 0.9301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.803000Z",
"spacegroup": 14
},
{
"id": "mp-1221261",
"created_at": "2022-09-04T14:41:58.165193Z",
"structure_string": "Na3 Ca1 Sc3 Zn1 Si8 O24\n1.0\n9.127381 0.000000 0.000000\n0.000000 5.376768 0.000000\n0.000000 2.496779 9.538655\nNa Ca Sc Zn Si O\n3 1 3 1 8 24\ndirect\n0.805415 0.500000 0.500000 Na\n0.300254 0.000000 0.000000 Na\n0.194611 0.000000 0.500000 Na\n0.703393 0.500000 0.000000 Ca\n0.392800 0.500000 0.500000 Sc\n0.606167 0.000000 0.500000 Sc\n0.101442 0.500000 0.000000 Sc\n0.901726 0.000000 0.000000 Zn\n0.087087 0.700625 0.288855 Si\n0.589183 0.198482 0.789794 Si\n0.087087 0.299375 0.711145 Si\n0.589183 0.801518 0.210206 Si\n0.912892 0.800199 0.709984 Si\n0.410206 0.299251 0.210828 Si\n0.912892 0.199801 0.290016 Si\n0.410206 0.700749 0.789172 Si\n0.247202 0.698396 0.360180 O\n0.746179 0.207641 0.861855 O\n0.247202 0.301604 0.639820 O\n0.746179 0.792359 0.138145 O\n0.752065 0.801744 0.640495 O\n0.251711 0.300474 0.139858 O\n0.752065 0.198256 0.359505 O\n0.251711 0.699526 0.860142 O\n0.010547 0.412289 0.349910 O\n0.512759 0.908768 0.849981 O\n0.010547 0.587711 0.650090 O\n0.512759 0.091232 0.150019 O\n0.989510 0.086712 0.650906 O\n0.491105 0.585026 0.149907 O\n0.989510 0.913288 0.349094 O\n0.491105 0.414974 0.850093 O\n0.082715 0.774878 0.117904 O\n0.578930 0.276043 0.618161 O\n0.082715 0.225122 0.882096 O\n0.578930 0.723957 0.381839 O\n0.914883 0.717158 0.882158 O\n0.420123 0.223006 0.382208 O\n0.914883 0.282842 0.117842 O\n0.420123 0.776994 0.617792 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.2563730606629857,
"density_atomic": 0.08544868290429855,
"volume": 468.11722124259654,
"volume_molar": 7.047669496257446,
"formula_full": "Na3 Ca1 Sc3 Zn1 Si8 O24",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -318.2770845,
"energy_per_atom": -7.9569271125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.7890845,
"band_gap": 4.7697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.651000Z",
"spacegroup": 3
},
{
"id": "mp-1103543",
"created_at": "2022-09-04T14:46:37.173815Z",
"structure_string": "Ba1 Dy1 Fe4 O7\n1.0\n-3.177056 3.177056 4.665196\n3.177056 -3.177056 4.665196\n3.177056 3.177056 -4.665196\nBa Dy Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Dy\n0.620772 0.408659 0.269384 Fe\n0.139275 0.351388 0.730616 Fe\n0.591341 0.860725 0.212113 Fe\n0.648612 0.379228 0.787887 Fe\n0.222905 0.725189 0.901040 O\n0.824149 0.321864 0.098960 O\n0.274811 0.175851 0.497716 O\n0.678136 0.777095 0.502284 O\n0.754664 0.754664 0.000000 O\n0.245336 0.245336 0.000000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ba-Dy-Fe-O",
"density": 5.599920680037666,
"density_atomic": 0.0690182155512832,
"volume": 188.35607232326223,
"volume_molar": 8.725436773318657,
"formula_full": "Ba1 Dy1 Fe4 O7",
"formula_reduced": "BaDyFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -103.44012644,
"energy_per_atom": -7.956932803076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.60712644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9998137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.935000Z",
"spacegroup": 82
},
{
"id": "mp-1177251",
"created_at": "2022-09-04T14:46:16.764762Z",
"structure_string": "Li4 Ti5 Co3 O16\n1.0\n5.864261 0.000000 0.000000\n2.923718 5.105301 0.000000\n0.012468 0.013745 9.598187\nLi Ti Co O\n4 5 3 16\ndirect\n0.661608 0.667896 0.897098 Li\n0.016048 0.992282 0.990639 Li\n0.005084 0.999773 0.498707 Li\n0.330014 0.334388 0.396070 Li\n0.653291 0.175081 0.728409 Ti\n0.821264 0.342744 0.219171 Ti\n0.654756 0.676137 0.503122 Ti\n0.820429 0.837015 0.217787 Ti\n0.310851 0.345079 0.987876 Ti\n0.345342 0.826727 0.209879 Co\n0.164259 0.185950 0.711239 Co\n0.165067 0.654692 0.709833 Co\n0.817495 0.344968 0.591941 O\n0.963644 0.518476 0.331909 O\n0.672907 0.662624 0.104171 O\n0.010738 0.994418 0.307081 O\n0.997549 0.010560 0.801856 O\n0.821884 0.837872 0.590656 O\n0.518224 0.520304 0.333011 O\n0.518253 0.960273 0.332901 O\n0.675751 0.160661 0.101880 O\n0.339067 0.834011 0.591161 O\n0.492274 0.035828 0.845824 O\n0.491599 0.469519 0.848116 O\n0.346696 0.313779 0.602268 O\n0.174737 0.157957 0.100065 O\n0.037931 0.474394 0.856236 O\n0.173236 0.666291 0.098932 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.044402828362185,
"density_atomic": 0.09743930570171365,
"volume": 287.3583693803718,
"volume_molar": 6.180401960616689,
"formula_full": "Li4 Ti5 Co3 O16",
"formula_reduced": "Li4Ti5Co3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -222.79485028,
"energy_per_atom": -7.956958938571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.88885028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.028227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.699000Z",
"spacegroup": 1
},
{
"id": "mp-763365",
"created_at": "2022-09-04T14:41:26.258474Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.543812 0.000000 0.000000\n0.123911 5.440115 0.000000\n0.162921 0.483488 7.547094\nMn O F\n6 10 2\ndirect\n0.482824 0.321453 0.659169 Mn\n0.517176 0.678547 0.340831 Mn\n0.500000 0.000000 0.000000 Mn\n0.987427 0.155876 0.331092 Mn\n0.000000 0.500000 0.000000 Mn\n0.012573 0.844124 0.668908 Mn\n0.805896 0.202381 0.103929 O\n0.807542 0.871105 0.439125 O\n0.694238 0.036946 0.767331 O\n0.698114 0.372488 0.435917 O\n0.689750 0.702510 0.104590 O\n0.305762 0.963054 0.232669 O\n0.310250 0.297490 0.895410 O\n0.301886 0.627512 0.564083 O\n0.194104 0.797619 0.896071 O\n0.192458 0.128895 0.560875 O\n0.792582 0.538203 0.753617 F\n0.207418 0.461797 0.246383 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.6963601359109965,
"density_atomic": 0.09648600198752862,
"volume": 186.55555862213677,
"volume_molar": 6.241465742127441,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.22668976,
"energy_per_atom": -7.95703832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.42468976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.970000Z",
"spacegroup": 2
},
{
"id": "mp-764506",
"created_at": "2022-09-04T14:41:01.427651Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.235736 0.000000 0.000000\n0.065674 9.107199 0.000000\n0.134601 0.072276 10.180887\nLi Fe B O\n3 8 8 24\ndirect\n0.148426 0.178956 0.663365 Li\n0.186978 0.169757 0.159674 Li\n0.330165 0.334691 0.398892 Li\n0.161658 0.830145 0.629224 Fe\n0.182969 0.505540 0.125612 Fe\n0.329934 0.992106 0.877995 Fe\n0.332761 0.669369 0.374343 Fe\n0.654305 0.349413 0.630433 Fe\n0.669678 0.996329 0.130149 Fe\n0.830411 0.153970 0.384599 Fe\n0.830232 0.498062 0.883008 Fe\n0.151572 0.498497 0.622506 B\n0.162824 0.836834 0.131524 B\n0.340964 0.998609 0.376923 B\n0.335397 0.665318 0.876061 B\n0.672125 0.004353 0.633652 B\n0.678507 0.322655 0.125453 B\n0.827558 0.496488 0.375213 B\n0.819811 0.166494 0.876234 B\n0.093225 0.499009 0.344722 O\n0.078172 0.141017 0.857316 O\n0.222113 0.797398 0.827364 O\n0.240089 0.871374 0.434533 O\n0.206449 0.127988 0.369846 O\n0.175204 0.557995 0.923747 O\n0.279840 0.367498 0.601991 O\n0.305672 0.959497 0.081490 O\n0.257527 0.630861 0.575504 O\n0.292563 0.717621 0.182506 O\n0.420521 0.326009 0.144003 O\n0.405960 0.004738 0.670741 O\n0.583375 0.992002 0.321809 O\n0.590516 0.651548 0.876544 O\n0.708510 0.297303 0.840808 O\n0.717476 0.364553 0.416225 O\n0.679941 0.619610 0.367746 O\n0.667527 0.053261 0.928570 O\n0.821098 0.438842 0.076792 O\n0.813359 0.879146 0.638972 O\n0.782137 0.135471 0.593936 O\n0.816853 0.192430 0.160408 O\n0.906743 0.845098 0.126220 O\n0.917717 0.502254 0.684745 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2087062280261884,
"density_atomic": 0.08857685820681006,
"volume": 485.45411149719496,
"volume_molar": 6.798774399899633,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.15415964,
"energy_per_atom": -7.95707348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.61815964,
"band_gap": 1.1171999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.003515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.357000Z",
"spacegroup": 1
},
{
"id": "mp-1520732",
"created_at": "2022-09-04T14:40:43.106569Z",
"structure_string": "Sr2 Ca2 Gd2 Bi2 O12\n1.0\n5.885010 -0.000799 0.010647\n0.005663 6.069653 0.000735\n0.025855 0.008989 8.465597\nSr Ca Gd Bi O\n2 2 2 2 12\ndirect\n0.511301 0.550899 0.250300 Sr\n0.488699 0.449101 0.749700 Sr\n0.985244 0.049982 0.248232 Ca\n0.014756 0.950018 0.751768 Ca\n0.500000 0.000000 -0.000000 Gd\n-0.000000 0.500000 0.500000 Gd\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.183389 0.204072 0.936323 O\n0.312352 0.707814 0.555755 O\n0.816611 0.795928 0.063677 O\n0.687648 0.292186 0.444245 O\n0.293654 0.694176 0.948029 O\n0.204960 0.189219 0.564845 O\n0.706346 0.305824 0.051971 O\n0.795040 0.810781 0.435155 O\n0.378328 0.964483 0.259910 O\n0.100245 0.440674 0.240829 O\n0.621672 0.035517 0.740090 O\n0.899755 0.559326 0.759171 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Gd-O-Sr",
"density": 6.479022499331974,
"density_atomic": 0.06613993087198199,
"volume": 302.38918813978296,
"volume_molar": 9.105151276399477,
"formula_full": "Sr2 Ca2 Gd2 Bi2 O12",
"formula_reduced": "SrCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -159.1419899,
"energy_per_atom": -7.957099495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.8979899,
"band_gap": 1.5225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.515000Z",
"spacegroup": 2
},
{
"id": "mp-752592",
"created_at": "2022-09-04T14:48:23.460749Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.564482 0.000000 0.000000\n0.186531 5.462713 0.000000\n0.166349 0.512598 7.509198\nMn O F\n6 10 2\ndirect\n0.494830 0.495985 0.998219 Mn\n0.514313 0.842900 0.671038 Mn\n0.515636 0.176463 0.339725 Mn\n0.996816 0.326359 0.671532 Mn\n0.977626 0.653560 0.323381 Mn\n0.995353 0.000211 0.994467 Mn\n0.804228 0.366278 0.438820 O\n0.808356 0.038777 0.769368 O\n0.802572 0.704850 0.098004 O\n0.694487 0.203714 0.103635 O\n0.694051 0.536459 0.768026 O\n0.698181 0.871722 0.434741 O\n0.304896 0.128920 0.564462 O\n0.306797 0.465761 0.233073 O\n0.305779 0.796369 0.897608 O\n0.192791 0.293587 0.898132 O\n0.192850 0.630918 0.561851 F\n0.200439 0.967166 0.233921 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.679248912329929,
"density_atomic": 0.09613445451146786,
"volume": 187.23776081605357,
"volume_molar": 6.264289729008261,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.22888952,
"energy_per_atom": -7.957160528888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.42688952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0034488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.415000Z",
"spacegroup": 1
},
{
"id": "mp-17784",
"created_at": "2022-09-04T14:42:01.794332Z",
"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n8.965938 0.000000 0.000000\n0.000000 6.771380 0.000000\n0.000000 2.995357 6.632911\nCa Ti Ge O\n4 4 4 20\ndirect\n0.424904 0.749849 0.243635 Ca\n0.924904 0.250151 0.256365 Ca\n0.575096 0.250151 0.756365 Ca\n0.075096 0.749849 0.743635 Ca\n0.245935 0.250988 0.014259 Ti\n0.745935 0.749012 0.485741 Ti\n0.754065 0.749012 0.985741 Ti\n0.254065 0.250988 0.514259 Ti\n0.431622 0.751446 0.747684 Ge\n0.931622 0.248554 0.752316 Ge\n0.568378 0.248554 0.252316 Ge\n0.068378 0.751446 0.247684 Ge\n0.458717 0.146756 0.107140 O\n0.958717 0.853244 0.392860 O\n0.541283 0.853244 0.892860 O\n0.041283 0.146756 0.607140 O\n0.039897 0.354304 0.894967 O\n0.539897 0.645696 0.605033 O\n0.960103 0.645696 0.105033 O\n0.460103 0.354304 0.394967 O\n0.305942 0.942786 0.580153 O\n0.805942 0.057214 0.919847 O\n0.694058 0.057214 0.419847 O\n0.194058 0.942786 0.080153 O\n0.316945 0.248982 0.749750 O\n0.816945 0.751018 0.750250 O\n0.683055 0.751018 0.250250 O\n0.183055 0.248982 0.249750 O\n0.306063 0.560311 0.916002 O\n0.806063 0.439689 0.583998 O\n0.693937 0.439689 0.083998 O\n0.193937 0.560311 0.416002 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Ti",
"density": 3.9682144286747447,
"density_atomic": 0.07946445158357861,
"volume": 402.69578864888086,
"volume_molar": 7.578408508446159,
"formula_full": "Ca4 Ti4 Ge4 O20",
"formula_reduced": "CaTiGeO5",
"formula_anonymous": "ABCD5",
"energy": -254.6298644,
"energy_per_atom": -7.9571832625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.8898644,
"band_gap": 2.7038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.672000Z",
"spacegroup": 14
},
{
"id": "mp-849376",
"created_at": "2022-09-04T14:47:18.565563Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n8.874530 0.019022 -0.011280\n3.889049 -7.387984 -0.020072\n0.018374 4.726220 -6.870186\nLi V P O\n2 4 6 24\ndirect\n0.138247 0.940465 0.259912 Li\n0.861753 0.059535 0.740088 Li\n0.057295 0.303202 0.655356 V\n0.570624 0.282378 0.146953 V\n0.429376 0.717622 0.853047 V\n0.942705 0.696798 0.344644 V\n0.248230 0.218840 0.252575 P\n0.254539 0.498563 0.967339 P\n0.248899 0.785006 0.535325 P\n0.751101 0.214994 0.464675 P\n0.745461 0.501437 0.032661 P\n0.751770 0.781160 0.747425 P\n0.105847 0.389176 0.220805 O\n0.197041 0.290326 0.464775 O\n0.199218 0.344699 0.822180 O\n0.102399 0.686578 0.167349 O\n0.083099 0.762537 0.530488 O\n0.428957 0.192075 0.201149 O\n0.279341 0.623013 0.892981 O\n0.427996 0.362031 0.992082 O\n0.205531 0.974362 0.511191 O\n0.271199 0.845183 0.736646 O\n0.419707 0.577262 0.376017 O\n0.262702 0.998874 0.116484 O\n0.737298 0.001126 0.883516 O\n0.580293 0.422738 0.623983 O\n0.728801 0.154817 0.263354 O\n0.794469 0.025638 0.488809 O\n0.572004 0.637969 0.007918 O\n0.720659 0.376987 0.107019 O\n0.571043 0.807925 0.798851 O\n0.916901 0.237463 0.469512 O\n0.897601 0.313422 0.832651 O\n0.800782 0.655301 0.177819 O\n0.802960 0.709674 0.535225 O\n0.894153 0.610824 0.779195 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.895661373912624,
"density_atomic": 0.07971935106994318,
"volume": 451.5842078094033,
"volume_molar": 7.554176845614773,
"formula_full": "Li2 V4 P6 O24",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -286.46023353000004,
"energy_per_atom": -7.957228709166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.17223353,
"band_gap": 1.3514000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.371000Z",
"spacegroup": 2
},
{
"id": "mp-862858",
"created_at": "2022-09-04T14:41:19.678379Z",
"structure_string": "Pa2 Pt6\n1.0\n2.885019 -4.996999 0.000000\n2.885019 4.996999 0.000000\n0.000000 0.000000 5.085975\nPa Pt\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.834652 0.165348 0.750000 Pt\n0.330696 0.165348 0.750000 Pt\n0.834652 0.669304 0.750000 Pt\n0.165348 0.834652 0.250000 Pt\n0.669304 0.834652 0.250000 Pt\n0.165348 0.330696 0.250000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Pt"
],
"chemical_system": "Pa-Pt",
"density": 18.486737922002256,
"density_atomic": 0.05455415459457791,
"volume": 146.64327693192982,
"volume_molar": 11.038830689896779,
"formula_full": "Pa2 Pt6",
"formula_reduced": "PaPt3",
"formula_anonymous": "AB3",
"energy": -63.65809325,
"energy_per_atom": -7.95726165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.65809325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.144000Z",
"spacegroup": 194
},
{
"id": "mp-1205575",
"created_at": "2022-09-04T14:45:00.216955Z",
"structure_string": "Sr2 Sc1 Os1 O6\n1.0\n0.000000 4.047555 4.047555\n4.047555 0.000000 4.047555\n4.047555 4.047555 0.000000\nSr Sc Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Os\n0.756541 0.243459 0.243459 O\n0.243459 0.756541 0.756541 O\n0.243459 0.756541 0.243459 O\n0.756541 0.243459 0.756541 O\n0.243459 0.243459 0.756541 O\n0.756541 0.756541 0.243459 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sc",
"Os",
"O"
],
"chemical_system": "O-Os-Sc-Sr",
"density": 6.3409401909814225,
"density_atomic": 0.07540353868537232,
"volume": 132.61977056177497,
"volume_molar": 7.986549258819132,
"formula_full": "Sr2 Sc1 Os1 O6",
"formula_reduced": "Sr2ScOsO6",
"formula_anonymous": "ABC2D6",
"energy": -79.57273805,
"energy_per_atom": -7.957273805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.45073805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.922758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.696000Z",
"spacegroup": 225
}
]
}