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=band_gap&page=10378",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10376",
"results": [
{
"id": "mp-772029",
"created_at": "2022-09-04T14:39:30.440210Z",
"structure_string": "Li4 Fe2 Si6 O16\n1.0\n2.217046 -4.422147 3.898171\n10.168069 0.875071 0.124541\n-2.129805 4.463500 3.892664\nLi Fe Si O\n4 2 6 16\ndirect\n0.641730 0.140092 0.854418 Li\n0.641758 0.640039 0.854382 Li\n0.307709 0.390767 0.120863 Li\n0.307759 0.890718 0.120802 Li\n0.290707 0.825352 0.626797 Fe\n0.290809 0.325352 0.626780 Fe\n0.116304 0.149305 0.819665 Si\n0.116275 0.649245 0.819679 Si\n0.756289 0.163493 0.399022 Si\n0.756257 0.663478 0.399015 Si\n0.887080 0.359682 0.194002 Si\n0.887133 0.859699 0.194061 Si\n0.180406 0.493733 0.868418 O\n0.180825 0.993704 0.868420 O\n0.759520 0.026376 0.178109 O\n0.759550 0.526344 0.178101 O\n0.328193 0.219511 0.881908 O\n0.328374 0.719346 0.881832 O\n0.571381 0.177752 0.545123 O\n0.571403 0.677663 0.545069 O\n0.140388 0.351534 0.322847 O\n0.140426 0.851511 0.322847 O\n0.010190 0.144306 0.549995 O\n0.010176 0.644318 0.550018 O\n0.895383 0.253586 0.944084 O\n0.895427 0.753648 0.944149 O\n0.712894 0.304717 0.293413 O\n0.712856 0.804728 0.293382 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.5537207580927967,
"density_atomic": 0.07635474672802121,
"volume": 366.709355997698,
"volume_molar": 7.887054856525316,
"formula_full": "Li4 Fe2 Si6 O16",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -214.49165701,
"energy_per_atom": -7.660416321785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.98765701,
"band_gap": 2.7788000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.994000Z",
"spacegroup": 1
},
{
"id": "mp-1037924",
"created_at": "2022-09-04T14:47:03.269881Z",
"structure_string": "Mg30 Mn1 Zn1 O32\n1.0\n8.540773 0.000000 0.000000\n0.000000 8.540773 0.000000\n0.000000 0.000000 8.551357\nMg Mn Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250292 0.250292 0.000000 Mg\n0.250292 0.749708 0.000000 Mg\n0.749708 0.250292 0.000000 Mg\n0.749708 0.749708 0.000000 Mg\n0.249988 0.249988 0.500000 Mg\n0.249988 0.750012 0.500000 Mg\n0.750012 0.249988 0.500000 Mg\n0.750012 0.750012 0.500000 Mg\n0.000000 0.249566 0.250010 Mg\n0.000000 0.750434 0.250010 Mg\n0.500000 0.249899 0.250044 Mg\n0.500000 0.750101 0.250044 Mg\n0.000000 0.249566 0.749990 Mg\n0.000000 0.750434 0.749990 Mg\n0.500000 0.249899 0.749956 Mg\n0.500000 0.750101 0.749956 Mg\n0.249566 0.000000 0.250010 Mg\n0.249899 0.500000 0.250044 Mg\n0.750434 0.000000 0.250010 Mg\n0.750101 0.500000 0.250044 Mg\n0.249566 0.000000 0.749990 Mg\n0.249899 0.500000 0.749956 Mg\n0.750434 0.000000 0.749990 Mg\n0.750101 0.500000 0.749956 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.256371 O\n0.000000 0.500000 0.250000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.500000 0.253234 O\n0.000000 0.000000 0.743629 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.746766 O\n0.250087 0.250087 0.249464 O\n0.250087 0.749913 0.249464 O\n0.749913 0.250087 0.249464 O\n0.749913 0.749913 0.249464 O\n0.250087 0.250087 0.750536 O\n0.250087 0.749913 0.750536 O\n0.749913 0.250087 0.750536 O\n0.749913 0.749913 0.750536 O\n0.000000 0.253242 0.000000 O\n0.000000 0.746758 0.000000 O\n0.500000 0.246686 0.000000 O\n0.500000 0.753314 0.000000 O\n0.000000 0.250443 0.500000 O\n0.000000 0.749557 0.500000 O\n0.500000 0.249951 0.500000 O\n0.500000 0.750049 0.500000 O\n0.253242 0.000000 0.000000 O\n0.246686 0.500000 0.000000 O\n0.746758 0.000000 0.000000 O\n0.753314 0.500000 0.000000 O\n0.250443 0.000000 0.500000 O\n0.249951 0.500000 0.500000 O\n0.749557 0.000000 0.500000 O\n0.750049 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mg-Mn-O-Zn",
"density": 3.624351248636539,
"density_atomic": 0.10260076005811743,
"volume": 623.7770554891375,
"volume_molar": 5.869489423459245,
"formula_full": "Mg30 Mn1 Zn1 O32",
"formula_reduced": "Mg30MnZnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.03837141,
"energy_per_atom": -6.35997455328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.38637141,
"band_gap": 2.7789,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0007262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.955000Z",
"spacegroup": 123
},
{
"id": "mp-776484",
"created_at": "2022-09-04T14:42:16.352004Z",
"structure_string": "Li12 Sn6 P16 O58\n1.0\n9.887325 0.000000 0.000000\n4.887932 8.595204 0.000000\n0.106385 0.106469 14.054273\nLi Sn P O\n12 6 16 58\ndirect\n0.016109 0.038087 0.505628 Li\n0.003226 0.003031 0.004295 Li\n0.089314 0.681097 0.058242 Li\n0.328810 0.326117 0.887982 Li\n0.232209 0.666110 0.556904 Li\n0.662144 0.105106 0.557261 Li\n0.339668 0.768055 0.946055 Li\n0.676375 0.230318 0.058489 Li\n0.330813 0.904064 0.440534 Li\n0.770115 0.334549 0.443983 Li\n0.896288 0.335756 0.942426 Li\n0.898042 0.771854 0.444056 Li\n0.000318 0.432511 0.745798 Sn\n0.997950 0.561902 0.249593 Sn\n0.434462 0.001684 0.244873 Sn\n0.566999 0.994306 0.751877 Sn\n0.437601 0.566016 0.748716 Sn\n0.564897 0.436023 0.251723 Sn\n0.082227 0.216158 0.339231 P\n0.217031 0.083206 0.840972 P\n0.089427 0.687056 0.847336 P\n0.331839 0.337705 0.124310 P\n0.337188 0.332516 0.624443 P\n0.222978 0.689114 0.343947 P\n0.308194 0.777681 0.156425 P\n0.690295 0.082273 0.346764 P\n0.305757 0.920059 0.650511 P\n0.684962 0.221740 0.844268 P\n0.776241 0.308350 0.655683 P\n0.670727 0.661441 0.876908 P\n0.664574 0.669328 0.378194 P\n0.915930 0.306419 0.150846 P\n0.782508 0.919069 0.157604 P\n0.918286 0.775932 0.658257 P\n0.013001 0.198660 0.239178 O\n0.987796 0.221070 0.060275 O\n0.075191 0.250036 0.844948 O\n0.200782 0.017167 0.739651 O\n0.218155 0.994608 0.560828 O\n0.250055 0.076226 0.342259 O\n0.082650 0.371439 0.337850 O\n0.205447 0.312684 0.673535 O\n0.108934 0.521269 0.836013 O\n0.006859 0.780346 0.571155 O\n0.002938 0.787283 0.753105 O\n0.077047 0.668672 0.346328 O\n0.312229 0.204665 0.168909 O\n0.366541 0.099548 0.838049 O\n0.191899 0.496244 0.161360 O\n0.334465 0.340626 0.017302 O\n0.339786 0.336597 0.518852 O\n0.318845 0.491763 0.663937 O\n0.531612 0.092769 0.334881 O\n0.496124 0.193057 0.665136 O\n0.254948 0.668809 0.845213 O\n0.204198 0.790848 0.249607 O\n0.217488 0.780618 0.069046 O\n0.222222 0.779277 0.430467 O\n0.370548 0.529732 0.335754 O\n0.489540 0.321495 0.161431 O\n0.324280 0.754396 0.657613 O\n0.519334 0.366862 0.834799 O\n0.667540 0.076277 0.846790 O\n0.208535 0.984511 0.919229 O\n0.800923 0.011355 0.078408 O\n0.799797 0.990519 0.258126 O\n0.327480 0.922031 0.156131 O\n0.466230 0.628150 0.164949 O\n0.671680 0.247954 0.346544 O\n0.512297 0.678226 0.837072 O\n0.627182 0.467495 0.661058 O\n0.781093 0.216146 0.568723 O\n0.771769 0.228971 0.930215 O\n0.784812 0.209765 0.750347 O\n0.749413 0.326844 0.159092 O\n0.508732 0.806090 0.335641 O\n0.465450 0.909831 0.659862 O\n0.684354 0.509861 0.339622 O\n0.667814 0.656872 0.982482 O\n0.663905 0.670845 0.484414 O\n0.809604 0.503631 0.836354 O\n0.629812 0.914040 0.160830 O\n0.687666 0.795356 0.828733 O\n0.922198 0.324743 0.656200 O\n0.987234 0.200282 0.417967 O\n0.904496 0.466742 0.160754 O\n0.804503 0.686807 0.336495 O\n0.904851 0.627908 0.663655 O\n0.754799 0.922716 0.657809 O\n0.774595 0.998291 0.436826 O\n0.923261 0.750860 0.157139 O\n0.006124 0.773283 0.934646 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.0851911477697684,
"density_atomic": 0.07702725892894237,
"volume": 1194.3823690373038,
"volume_molar": 7.818194290874901,
"formula_full": "Li12 Sn6 P16 O58",
"formula_reduced": "Li6Sn3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -658.72256083,
"energy_per_atom": -7.1600278351086954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.87656083,
"band_gap": 2.779,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.925000Z",
"spacegroup": 1
},
{
"id": "mp-1205512",
"created_at": "2022-09-04T14:40:18.297977Z",
"structure_string": "K1 Ba2 I1 O6\n1.0\n0.000000 4.372853 4.372853\n4.372853 0.000000 4.372853\n4.372853 4.372853 0.000000\nK Ba I O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 I\n0.782435 0.217565 0.217565 O\n0.217565 0.782435 0.782435 O\n0.217565 0.782435 0.217565 O\n0.782435 0.217565 0.782435 O\n0.217565 0.217565 0.782435 O\n0.782435 0.782435 0.217565 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ba",
"I",
"O"
],
"chemical_system": "Ba-I-K-O",
"density": 5.328661912974667,
"density_atomic": 0.05979644565124606,
"volume": 167.2340202011926,
"volume_molar": 10.071068095122653,
"formula_full": "K1 Ba2 I1 O6",
"formula_reduced": "KBa2IO6",
"formula_anonymous": "ABC2D6",
"energy": -57.53584769,
"energy_per_atom": -5.753584769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.41384769,
"band_gap": 2.7790000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.311000Z",
"spacegroup": 225
},
{
"id": "mp-757233",
"created_at": "2022-09-04T14:39:49.772345Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n0.000000 5.338507 5.338507\n5.338507 0.000000 5.338507\n5.338507 5.338507 0.000000\nGd Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.625000 0.125000 Gd\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.713510 0.713510 0.286490 O\n0.963510 0.536490 0.536490 O\n0.250000 0.250000 0.250000 O\n0.963510 0.536490 0.963510 O\n0.963510 0.963510 0.536490 O\n0.536490 0.963510 0.536490 O\n0.713510 0.286490 0.286490 O\n0.536490 0.963510 0.963510 O\n0.286490 0.286490 0.713510 O\n0.713510 0.286490 0.713510 O\n0.286490 0.713510 0.286490 O\n0.000000 0.000000 0.000000 O\n0.286490 0.713510 0.713510 O\n0.536490 0.536490 0.963510 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Zr",
"O"
],
"chemical_system": "Gd-O-Zr",
"density": 6.646099837370749,
"density_atomic": 0.07229915734989045,
"volume": 304.291236667274,
"volume_molar": 8.329475723839987,
"formula_full": "Gd4 Zr4 O14",
"formula_reduced": "Gd2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -244.38886531000003,
"energy_per_atom": -11.108584786818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.77086531000003,
"band_gap": 2.7790000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0466847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.353000Z",
"spacegroup": 227
},
{
"id": "mp-560153",
"created_at": "2022-09-04T14:46:39.654798Z",
"structure_string": "Mn4 Bi4 P4 O20\n1.0\n5.458494 -0.012309 -0.000004\n-2.519566 7.171218 0.000003\n-0.000008 0.000002 11.442345\nMn Bi P O\n4 4 4 20\ndirect\n0.633249 0.189382 0.911667 Mn\n0.866753 0.310619 0.411667 Mn\n0.133292 0.689390 0.588325 Mn\n0.366707 0.810608 0.088326 Mn\n0.625499 0.683785 0.402221 Bi\n0.374501 0.316215 0.597780 Bi\n0.125499 0.183785 0.097780 Bi\n0.874501 0.816215 0.902221 Bi\n0.292318 0.477760 0.849758 P\n0.792318 0.977761 0.650243 P\n0.707682 0.522239 0.150242 P\n0.207682 0.022240 0.349758 P\n0.900434 0.164774 0.582212 O\n0.400432 0.664779 0.917791 O\n0.599566 0.335227 0.082213 O\n0.099568 0.835220 0.417791 O\n0.190413 0.508149 0.726659 O\n0.690407 0.008131 0.773338 O\n0.809593 0.491870 0.273338 O\n0.309588 0.991851 0.226659 O\n0.749204 0.987144 0.024345 O\n0.249215 0.487153 0.475660 O\n0.750796 0.512856 0.524345 O\n0.250786 0.012847 0.975660 O\n0.567524 0.838977 0.577931 O\n0.432465 0.161017 0.422073 O\n0.932474 0.661023 0.077932 O\n0.067535 0.338984 0.922072 O\n0.515039 0.396570 0.825848 O\n0.984960 0.103431 0.325848 O\n0.015039 0.896555 0.674148 O\n0.484962 0.603444 0.174148 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mn",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mn-O-P",
"density": 5.563850451201418,
"density_atomic": 0.07150121149538136,
"volume": 447.5448643561382,
"volume_molar": 8.422431779899284,
"formula_full": "Mn4 Bi4 P4 O20",
"formula_reduced": "MnBiPO5",
"formula_anonymous": "ABCD5",
"energy": -247.98226161,
"energy_per_atom": -7.7494456753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.57026161,
"band_gap": 2.7790000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.728000Z",
"spacegroup": 14
},
{
"id": "mp-1197034",
"created_at": "2022-09-04T14:47:32.377549Z",
"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Na",
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-Na-O-S",
"density": 1.6625108741626335,
"density_atomic": 0.06538989335810115,
"volume": 611.7153270298827,
"volume_molar": 9.209589511058468,
"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
"formula_anonymous": "ABC3D3E3F3G6",
"energy": -252.60012702,
"energy_per_atom": -6.3150031755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.95812702,
"band_gap": 2.7791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0042373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.272000Z",
"spacegroup": 147
},
{
"id": "mp-6782",
"created_at": "2022-09-04T14:48:17.403534Z",
"structure_string": "Li2 Zr1 Te1 O6\n1.0\n4.923564 -2.622908 0.000000\n4.923564 2.622908 0.000000\n3.526273 0.000000 4.322791\nLi Zr Te O\n2 1 1 6\ndirect\n0.276480 0.276480 0.276480 Li\n0.787412 0.787412 0.787412 Li\n0.000861 0.000861 0.000861 Zr\n0.496260 0.496260 0.496260 Te\n0.608216 0.860531 0.241131 O\n0.126630 0.715741 0.388738 O\n0.388738 0.126630 0.715741 O\n0.715741 0.388738 0.126630 O\n0.860531 0.241131 0.608216 O\n0.241131 0.608216 0.860531 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Zr",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Zr",
"density": 4.888719201765653,
"density_atomic": 0.08956598789458682,
"volume": 111.64952494879341,
"volume_molar": 6.723691550287658,
"formula_full": "Li2 Zr1 Te1 O6",
"formula_reduced": "Li2ZrTeO6",
"formula_anonymous": "ABC2D6",
"energy": -70.16326739,
"energy_per_atom": -7.016326739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.04126739,
"band_gap": 2.7792,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.811000Z",
"spacegroup": 146
},
{
"id": "mp-1040450",
"created_at": "2022-09-04T14:40:43.756871Z",
"structure_string": "Li5 P1 S4 Cl2\n1.0\n3.011963 -5.247138 0.000000\n3.011963 5.247138 0.000000\n0.000000 0.000000 7.212090\nLi P S Cl\n5 1 4 2\ndirect\n0.917328 0.302272 0.245254 Li\n0.302272 0.917328 0.754746 Li\n0.917328 0.302272 0.754746 Li\n0.302272 0.917328 0.245254 Li\n0.624993 0.624993 0.500000 Li\n0.561186 0.561186 0.000000 P\n0.602366 0.921906 0.000000 S\n0.921906 0.602366 0.000000 S\n0.362903 0.362903 0.233545 S\n0.362903 0.362903 0.766455 S\n0.035892 0.682464 0.500000 Cl\n0.682464 0.035892 0.500000 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Li-P-S",
"density": 1.929199911499117,
"density_atomic": 0.0526402561448074,
"volume": 227.9624165769512,
"volume_molar": 11.44018133846798,
"formula_full": "Li5 P1 S4 Cl2",
"formula_reduced": "Li5P(S2Cl)2",
"formula_anonymous": "AB2C4D5",
"energy": -53.02801718,
"energy_per_atom": -4.419001431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.78801718,
"band_gap": 2.7793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.168000Z",
"spacegroup": 38
},
{
"id": "mp-41236",
"created_at": "2022-09-04T14:44:04.491130Z",
"structure_string": "Ba2 La2 Zn1 W2 O12\n1.0\n9.270836 -2.842875 0.000000\n9.270836 2.842875 0.000000\n8.399076 0.000000 4.846220\nBa La Zn W O\n2 2 1 2 12\ndirect\n0.290309 0.290309 0.290309 Ba\n0.709691 0.709691 0.709691 Ba\n0.134996 0.134996 0.134996 La\n0.865004 0.865004 0.865004 La\n0.000000 0.000000 0.000000 Zn\n0.422981 0.422981 0.422981 W\n0.577019 0.577019 0.577019 W\n0.708633 0.217890 0.217890 O\n0.217890 0.217890 0.708633 O\n0.217890 0.708633 0.217890 O\n0.627576 0.126284 0.627576 O\n0.126284 0.627576 0.627576 O\n0.627576 0.627576 0.126284 O\n0.372424 0.372424 0.873716 O\n0.873716 0.372424 0.372424 O\n0.372424 0.873716 0.372424 O\n0.782110 0.291367 0.782110 O\n0.782110 0.782110 0.291367 O\n0.291367 0.782110 0.782110 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"La",
"Zn",
"W",
"O"
],
"chemical_system": "Ba-La-O-W-Zn",
"density": 7.6545112873073835,
"density_atomic": 0.0743778836587814,
"volume": 255.4522805080751,
"volume_molar": 8.096682056224381,
"formula_full": "Ba2 La2 Zn1 W2 O12",
"formula_reduced": "Ba2La2Zn(WO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -154.48782352,
"energy_per_atom": -8.13093808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.36782352,
"band_gap": 2.7794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.477000Z",
"spacegroup": 166
},
{
"id": "mp-861271",
"created_at": "2022-09-04T14:47:27.936347Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n6.209078 -0.000001 -0.000003\n-0.000001 6.209092 0.000010\n-0.000004 0.000014 8.773257\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000000 0.226904 0.000000 Li\n0.000000 0.773091 0.500000 Li\n0.226908 0.000000 0.250000 Li\n0.773092 0.999999 0.749999 Li\n0.499992 0.238258 0.000012 Mn\n0.499996 0.761752 0.499987 Mn\n0.238260 0.500012 0.249986 Mn\n0.761744 0.500004 0.750026 Mn\n0.251447 0.251455 0.625009 Nb\n0.251447 0.748548 0.874986 Nb\n0.748558 0.251453 0.374992 Nb\n0.748557 0.748549 0.125010 Nb\n0.995686 0.250388 0.251550 O\n0.995684 0.749611 0.248448 O\n0.250376 0.995674 0.998449 O\n0.250376 0.004323 0.501550 O\n0.749624 0.995673 0.001550 O\n0.749624 0.004323 0.498448 O\n0.004316 0.250387 0.748449 O\n0.004317 0.749610 0.751551 O\n0.252640 0.498409 0.000150 O\n0.252640 0.501587 0.499848 O\n0.498405 0.252644 0.249846 O\n0.498407 0.747355 0.250152 O\n0.501594 0.252643 0.750155 O\n0.501592 0.747354 0.749845 O\n0.747360 0.501585 0.500151 O\n0.747359 0.498409 0.999851 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.296419208773555,
"density_atomic": 0.08278315410302278,
"volume": 338.2330656929825,
"volume_molar": 7.274596897462383,
"formula_full": "Li4 Mn4 Nb4 O16",
"formula_reduced": "LiMnNbO4",
"formula_anonymous": "ABCD4",
"energy": -237.8544059,
"energy_per_atom": -8.494800210714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.1904059,
"band_gap": 2.7794000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.427000Z",
"spacegroup": 95
},
{
"id": "mp-1200926",
"created_at": "2022-09-04T14:39:11.343175Z",
"structure_string": "Sc4 V4 Se8 O32\n1.0\n5.209740 0.000000 0.000000\n0.000000 9.154103 0.000000\n0.000000 5.332436 14.337219\nSc V Se O\n4 4 8 32\ndirect\n0.804056 0.806204 0.610928 Sc\n0.695944 0.806204 0.110928 Sc\n0.195944 0.193796 0.389072 Sc\n0.304056 0.193796 0.889072 Sc\n0.355308 0.629971 0.515770 V\n0.144692 0.629971 0.015770 V\n0.644692 0.370029 0.484230 V\n0.855308 0.370029 0.984230 V\n0.706441 0.394474 0.695414 Se\n0.793559 0.394474 0.195414 Se\n0.293559 0.605526 0.304586 Se\n0.206441 0.605526 0.804586 Se\n0.303316 0.058329 0.629690 Se\n0.196684 0.058329 0.129690 Se\n0.696684 0.941671 0.370310 Se\n0.803316 0.941671 0.870310 Se\n0.594722 0.584518 0.626452 O\n0.905278 0.584518 0.126452 O\n0.405278 0.415482 0.373548 O\n0.094722 0.415482 0.873548 O\n0.723035 0.295332 0.616864 O\n0.776965 0.295332 0.116864 O\n0.276965 0.704668 0.383136 O\n0.223035 0.704668 0.883136 O\n0.432672 0.319835 0.753791 O\n0.067328 0.319835 0.253791 O\n0.567328 0.680165 0.246209 O\n0.932672 0.680165 0.746209 O\n0.487817 0.892235 0.664741 O\n0.012183 0.892235 0.164741 O\n0.512183 0.107765 0.335259 O\n0.987817 0.107765 0.835259 O\n0.018689 0.994881 0.600170 O\n0.481311 0.994881 0.100170 O\n0.981311 0.005119 0.399830 O\n0.518689 0.005119 0.899830 O\n0.416748 0.159229 0.515110 O\n0.083252 0.159229 0.015110 O\n0.583252 0.840771 0.484890 O\n0.916748 0.840771 0.984890 O\n0.287924 0.439947 0.540171 O\n0.212076 0.439947 0.040171 O\n0.712076 0.560053 0.459829 O\n0.787924 0.560053 0.959829 O\n0.107971 0.701573 0.559778 O\n0.392029 0.701573 0.059778 O\n0.892029 0.298427 0.440222 O\n0.607971 0.298427 0.940222 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sc",
"V",
"Se",
"O"
],
"chemical_system": "O-Sc-Se-V",
"density": 3.7090492078114963,
"density_atomic": 0.0702011899688415,
"volume": 683.7490934456324,
"volume_molar": 8.578402677608317,
"formula_full": "Sc4 V4 Se8 O32",
"formula_reduced": "ScV(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -350.31144978,
"energy_per_atom": -7.2981552037499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.52744978,
"band_gap": 2.7794000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.962000Z",
"spacegroup": 14
}
]
}