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=-is_stable&page=10191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10189",
"results": [
{
"id": "mp-1217945",
"created_at": "2022-09-04T14:40:56.328873Z",
"structure_string": "Ta2 In2 Bi4 O14\n1.0\n-3.787954 3.821495 5.408114\n3.787954 -3.821495 5.408114\n3.787954 3.821495 -5.408114\nTa In Bi O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.380238 0.630238 0.750000 O\n0.619762 0.369762 0.250000 O\n0.291681 0.041681 0.250000 O\n0.899505 0.649505 0.250000 O\n0.350597 0.679448 0.282142 O\n0.897306 0.068455 0.217858 O\n0.350597 0.068455 0.671150 O\n0.897306 0.679448 0.828850 O\n0.708319 0.958319 0.750000 O\n0.100495 0.350495 0.750000 O\n0.649403 0.320552 0.717858 O\n0.102694 0.931545 0.782142 O\n0.649403 0.931545 0.328850 O\n0.102694 0.320552 0.171150 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ta",
"In",
"Bi",
"O"
],
"chemical_system": "Bi-In-O-Ta",
"density": 8.75728291305537,
"density_atomic": 0.0702552623193279,
"volume": 313.1438026664031,
"volume_molar": 8.57180026263065,
"formula_full": "Ta2 In2 Bi4 O14",
"formula_reduced": "TaInBi2O7",
"formula_anonymous": "ABC2D7",
"energy": -163.99460883999998,
"energy_per_atom": -7.454300401818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.37660884,
"band_gap": 2.3226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.731000Z",
"spacegroup": 74
},
{
"id": "mp-1202715",
"created_at": "2022-09-04T14:40:56.330592Z",
"structure_string": "Mg2 P12 H48 N8 O44\n1.0\n14.953512 0.000000 0.000000\n0.000000 8.704986 0.000000\n0.000000 0.673581 8.956353\nMg P H N O\n2 12 48 8 44\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.338516 0.852501 0.303595 P\n0.838516 0.147499 0.196405 P\n0.661484 0.147499 0.696405 P\n0.161484 0.852501 0.803595 P\n0.338355 0.522907 0.252867 P\n0.838355 0.477093 0.247133 P\n0.661645 0.477093 0.747133 P\n0.161645 0.522907 0.752867 P\n0.452901 0.740280 0.067607 P\n0.952901 0.259720 0.432393 P\n0.547099 0.259720 0.932393 P\n0.047099 0.740280 0.567607 P\n0.429006 0.266134 0.361604 H\n0.929006 0.733866 0.138396 H\n0.570994 0.733866 0.638396 H\n0.070994 0.266134 0.861604 H\n0.483549 0.177625 0.242755 H\n0.983549 0.822375 0.257245 H\n0.516451 0.822375 0.757245 H\n0.016451 0.177625 0.742755 H\n0.136458 0.009975 0.200604 H\n0.636458 0.990025 0.299396 H\n0.863542 0.990025 0.799396 H\n0.363542 0.009975 0.700604 H\n0.070339 0.148146 0.226434 H\n0.570339 0.851854 0.273566 H\n0.929661 0.851854 0.773566 H\n0.429661 0.148146 0.726434 H\n0.158014 0.512421 0.183117 H\n0.658014 0.487579 0.316883 H\n0.841986 0.487579 0.816883 H\n0.341986 0.512421 0.683117 H\n0.100888 0.652779 0.079972 H\n0.600888 0.347221 0.420028 H\n0.899112 0.347221 0.920028 H\n0.399112 0.652779 0.579972 H\n0.092692 0.642754 0.267874 H\n0.592692 0.357246 0.232126 H\n0.907308 0.357246 0.732126 H\n0.407308 0.642754 0.767874 H\n0.043886 0.509475 0.169367 H\n0.543886 0.490525 0.330633 H\n0.956114 0.490525 0.830633 H\n0.456114 0.509475 0.669367 H\n0.236597 0.277490 0.540801 H\n0.736597 0.722510 0.959199 H\n0.763403 0.722510 0.459199 H\n0.263403 0.277490 0.040801 H\n0.244100 0.125020 0.427006 H\n0.744100 0.874980 0.072994 H\n0.755900 0.874980 0.572994 H\n0.255900 0.125020 0.927006 H\n0.144297 0.207849 0.461143 H\n0.644297 0.792151 0.038857 H\n0.855703 0.792151 0.538857 H\n0.355703 0.207849 0.961143 H\n0.201117 0.102743 0.600088 H\n0.701117 0.897257 0.899912 H\n0.798883 0.897257 0.399912 H\n0.298883 0.102743 0.100088 H\n0.099375 0.578515 0.175302 N\n0.599375 0.421485 0.324698 N\n0.900625 0.421485 0.824698 N\n0.400625 0.578515 0.675302 N\n0.206922 0.178563 0.506304 N\n0.706922 0.821437 0.993696 N\n0.793078 0.821437 0.493696 N\n0.293078 0.178563 0.006304 N\n0.292960 0.683099 0.300947 O\n0.792960 0.316901 0.199053 O\n0.707040 0.316901 0.699053 O\n0.207040 0.683099 0.800947 O\n0.390850 0.867182 0.143379 O\n0.890850 0.132818 0.356621 O\n0.609150 0.132818 0.856621 O\n0.109150 0.867182 0.643379 O\n0.266401 0.972625 0.291331 O\n0.766401 0.027375 0.208669 O\n0.733599 0.027375 0.708669 O\n0.233599 0.972625 0.791331 O\n0.403864 0.844432 0.431193 O\n0.903864 0.155568 0.068807 O\n0.596136 0.155568 0.568807 O\n0.096136 0.844432 0.931193 O\n0.396766 0.583172 0.106215 O\n0.896766 0.416828 0.393785 O\n0.603234 0.416828 0.893785 O\n0.103234 0.583172 0.606215 O\n0.263252 0.426049 0.201110 O\n0.763252 0.573951 0.298890 O\n0.736748 0.573951 0.798890 O\n0.236748 0.426049 0.701110 O\n0.401046 0.458432 0.372121 O\n0.901046 0.541568 0.127879 O\n0.598954 0.541568 0.627879 O\n0.098954 0.458432 0.872121 O\n0.042701 0.267315 0.355730 O\n0.542701 0.732685 0.144270 O\n0.957299 0.732685 0.644270 O\n0.457299 0.267315 0.855730 O\n0.050430 0.772298 0.401850 O\n0.550430 0.227702 0.098150 O\n0.949570 0.227702 0.598150 O\n0.449570 0.772298 0.901850 O\n0.451465 0.162686 0.339705 O\n0.951465 0.837314 0.160295 O\n0.548535 0.837314 0.660295 O\n0.048535 0.162686 0.839705 O\n0.091863 0.078198 0.150719 O\n0.591863 0.921802 0.349281 O\n0.908137 0.921802 0.849281 O\n0.408137 0.078198 0.650719 O\n",
"nsites": 114,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.8298248016923038,
"density_atomic": 0.09778277735959762,
"volume": 1165.849478592363,
"volume_molar": 6.158692688645454,
"formula_full": "Mg2 P12 H48 N8 O44",
"formula_reduced": "MgP6H24(N2O11)2",
"formula_anonymous": "AB4C6D22E24",
"energy": -706.14714959,
"energy_per_atom": -6.194273242017544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.03114959,
"band_gap": 5.136100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0049202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.244000Z",
"spacegroup": 14
},
{
"id": "mp-1214289",
"created_at": "2022-09-04T14:40:56.051262Z",
"structure_string": "Bi8 P6 O24\n1.0\n-5.194491 5.194491 5.194491\n5.194491 -5.194491 5.194491\n5.194491 5.194491 -5.194491\nBi P O\n8 6 24\ndirect\n0.346570 0.346570 0.346570 Bi\n0.153430 0.500000 0.000000 Bi\n0.000000 0.153430 0.500000 Bi\n0.846570 0.846570 0.846570 Bi\n0.500000 0.000000 0.153430 Bi\n0.653430 0.500000 0.000000 Bi\n0.500000 0.000000 0.653430 Bi\n0.000000 0.653430 0.500000 Bi\n0.125000 0.875000 0.250000 P\n0.375000 0.625000 0.750000 P\n0.875000 0.250000 0.125000 P\n0.625000 0.750000 0.375000 P\n0.250000 0.125000 0.875000 P\n0.750000 0.375000 0.625000 P\n0.373883 0.207646 0.083190 O\n0.126117 0.209307 0.833764 O\n0.875543 0.292354 0.666236 O\n0.207646 0.083190 0.373883 O\n0.873883 0.583190 0.707646 O\n0.624457 0.290693 0.416810 O\n0.209307 0.833764 0.126117 O\n0.626117 0.333764 0.709307 O\n0.292354 0.666236 0.875543 O\n0.375543 0.166236 0.792354 O\n0.290693 0.416810 0.624457 O\n0.124457 0.916810 0.790693 O\n0.083190 0.373883 0.207646 O\n0.707646 0.873883 0.583190 O\n0.666236 0.875543 0.292354 O\n0.792354 0.375543 0.166236 O\n0.416810 0.624457 0.290693 O\n0.790693 0.124457 0.916810 O\n0.833764 0.126117 0.209307 O\n0.709307 0.626117 0.333764 O\n0.583190 0.707646 0.873883 O\n0.333764 0.709307 0.626117 O\n0.916810 0.790693 0.124457 O\n0.166236 0.792354 0.375543 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 6.639449274795006,
"density_atomic": 0.06777891475831778,
"volume": 560.6463327938822,
"volume_molar": 8.88497666490148,
"formula_full": "Bi8 P6 O24",
"formula_reduced": "Bi4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -260.57524134,
"energy_per_atom": -6.8572431931578945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.08724134,
"band_gap": 0.2385000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0465013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.377000Z",
"spacegroup": 220
},
{
"id": "mp-1217092",
"created_at": "2022-09-04T14:40:56.053020Z",
"structure_string": "Ti3 Al5\n1.0\n3.921526 0.000000 0.000000\n0.000000 4.030390 0.000000\n0.000000 0.000000 8.116411\nTi Al\n3 5\ndirect\n0.000000 0.500000 0.265098 Ti\n0.000000 0.500000 0.734902 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.242358 Al\n0.500000 0.000000 0.757642 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.6051359821917015,
"density_atomic": 0.06236253846827543,
"volume": 128.2821417551772,
"volume_molar": 9.656663933049384,
"formula_full": "Ti3 Al5",
"formula_reduced": "Ti3Al5",
"formula_anonymous": "A3B5",
"energy": -45.69421992,
"energy_per_atom": -5.71177749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.69421992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0992519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.323000Z",
"spacegroup": 47
},
{
"id": "mp-1222855",
"created_at": "2022-09-04T14:40:56.059574Z",
"structure_string": "Li2 Ga6 P4 O22 F6\n1.0\n8.448820 0.000000 0.000000\n0.000000 7.358776 0.000000\n0.000000 1.873519 8.335000\nLi Ga P O F\n2 6 4 22 6\ndirect\n0.583726 0.492474 0.659047 Li\n0.083726 0.507526 0.340953 Li\n0.489721 0.740467 0.999114 Ga\n0.989721 0.259533 0.000886 Ga\n0.247091 0.833950 0.647300 Ga\n0.747091 0.166050 0.352700 Ga\n0.752890 0.675927 0.345551 Ga\n0.252890 0.324073 0.654449 Ga\n0.057694 0.938939 0.319134 P\n0.557694 0.061061 0.680866 P\n0.942361 0.556003 0.677718 P\n0.442361 0.443997 0.322282 P\n0.611493 0.944506 0.849852 O\n0.111493 0.055494 0.150148 O\n0.383392 0.567029 0.163694 O\n0.883392 0.432971 0.836306 O\n0.207561 0.873963 0.416754 O\n0.707561 0.126037 0.583246 O\n0.791119 0.622690 0.579323 O\n0.291119 0.377310 0.420677 O\n0.040469 0.721948 0.706819 O\n0.540469 0.278052 0.293181 O\n0.969343 0.761352 0.292288 O\n0.469343 0.238648 0.707712 O\n0.447185 0.978723 0.069806 O\n0.947185 0.021277 0.930194 O\n0.544803 0.574810 0.857184 O\n0.044803 0.425190 0.142816 O\n0.453107 0.940915 0.597955 O\n0.953107 0.059085 0.402045 O\n0.546774 0.556721 0.419159 O\n0.046774 0.443279 0.580841 O\n0.341834 0.578761 0.672582 O\n0.841834 0.421239 0.327418 O\n0.292012 0.800638 0.881737 F\n0.792012 0.199362 0.118263 F\n0.689156 0.703649 0.121860 F\n0.189156 0.296351 0.878140 F\n0.665569 0.919782 0.335708 F\n0.165569 0.080218 0.664292 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ga",
"P",
"O",
"F"
],
"chemical_system": "F-Ga-Li-O-P",
"density": 3.275155729211577,
"density_atomic": 0.07718852574075541,
"volume": 518.2117369924073,
"volume_molar": 7.80186005913094,
"formula_full": "Li2 Ga6 P4 O22 F6",
"formula_reduced": "LiGa3P2O11F3",
"formula_anonymous": "AB2C3D3E11",
"energy": -247.02703418,
"energy_per_atom": -6.1756758545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.14103418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.810000Z",
"spacegroup": 4
},
{
"id": "mp-1183601",
"created_at": "2022-09-04T14:40:56.071628Z",
"structure_string": "Ca1 Gd1 Rh2\n1.0\n0.000000 3.441697 3.441697\n3.441697 0.000000 3.441697\n3.441697 3.441697 0.000000\nCa Gd Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Gd\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Gd",
"Rh"
],
"chemical_system": "Ca-Gd-Rh",
"density": 8.210243094099168,
"density_atomic": 0.04905825494786626,
"volume": 81.53571716423183,
"volume_molar": 12.275489143263803,
"formula_full": "Ca1 Gd1 Rh2",
"formula_reduced": "CaGdRh2",
"formula_anonymous": "ABC2",
"energy": -33.14902448,
"energy_per_atom": -8.28725612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.14902448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1482295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.983000Z",
"spacegroup": 225
},
{
"id": "mp-18806",
"created_at": "2022-09-04T14:40:56.077087Z",
"structure_string": "Ni6 B4 O12\n1.0\n-0.000008 -4.502139 0.000000\n-5.445023 -0.000011 0.000000\n0.000000 0.000000 -8.399754\nNi B O\n6 4 12\ndirect\n0.000000 0.000001 0.999706 Ni\n0.000001 0.500000 0.815652 Ni\n0.500001 0.999999 0.684455 Ni\n0.499999 0.500000 0.499701 Ni\n0.999999 0.500000 0.184480 Ni\n0.500000 0.000001 0.315621 Ni\n0.043261 0.245330 0.500046 B\n0.956739 0.754670 0.500046 B\n0.456801 0.745357 0.000043 B\n0.543198 0.254643 0.000043 B\n0.748052 0.175414 0.500024 O\n0.251948 0.824586 0.500024 O\n0.752017 0.675451 0.000014 O\n0.247983 0.324549 0.000014 O\n0.201095 0.298177 0.360163 O\n0.798904 0.701823 0.360163 O\n0.298914 0.798265 0.139864 O\n0.701086 0.201735 0.139864 O\n0.798815 0.701700 0.639854 O\n0.201185 0.298300 0.639854 O\n0.701106 0.201767 0.860184 O\n0.298894 0.798233 0.860184 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"B",
"O"
],
"chemical_system": "B-Ni-O",
"density": 4.736917099903552,
"density_atomic": 0.10684088963761186,
"volume": 205.91367288891615,
"volume_molar": 5.636550557025677,
"formula_full": "Ni6 B4 O12",
"formula_reduced": "Ni3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -164.26531364000002,
"energy_per_atom": -7.4666051654545464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.77531364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.213000Z",
"spacegroup": 58
},
{
"id": "mp-531358",
"created_at": "2022-09-04T14:40:56.108933Z",
"structure_string": "Sr17 Ta10 S42\n1.0\n12.334762 0.000000 0.000000\n-1.455682 12.256351 0.000000\n-1.363313 -1.608549 12.198725\nSr Ta S\n17 10 42\ndirect\n0.942548 0.702588 0.078120 Sr\n0.276384 0.911490 0.042249 Sr\n0.373804 0.605907 0.231572 Sr\n0.914969 0.048869 0.271912 Sr\n0.052456 0.417990 0.287132 Sr\n0.739647 0.604305 0.373388 Sr\n0.611119 0.238182 0.368343 Sr\n0.284236 0.055157 0.420178 Sr\n0.716285 0.953714 0.585085 Sr\n0.372335 0.737765 0.602542 Sr\n0.952573 0.584182 0.717200 Sr\n0.240316 0.373482 0.612118 Sr\n0.079108 0.944520 0.705430 Sr\n0.602690 0.372472 0.744486 Sr\n0.582032 0.711399 0.953689 Sr\n0.041287 0.274853 0.908504 Sr\n0.702286 0.081149 0.946054 Sr\n0.717519 0.384216 0.050002 Ta\n0.549890 0.884505 0.221696 Ta\n0.177067 0.171403 0.159101 Ta\n0.355021 0.353699 0.352922 Ta\n0.048146 0.722698 0.384026 Ta\n0.885493 0.221533 0.548269 Ta\n0.668110 0.667485 0.668253 Ta\n0.854749 0.856562 0.856998 Ta\n0.386591 0.047430 0.720909 Ta\n0.219312 0.549546 0.883807 Ta\n0.816467 0.894769 0.039297 S\n0.526342 0.940718 0.052321 S\n0.339456 0.675474 0.005246 S\n0.991845 0.211955 0.126093 S\n0.840348 0.506904 0.173194 S\n0.661820 0.236160 0.133488 S\n0.606334 0.714017 0.200593 S\n0.130073 0.990560 0.208038 S\n0.245750 0.374939 0.170530 S\n0.900393 0.800202 0.315514 S\n0.380317 0.860824 0.278491 S\n0.129833 0.656778 0.237173 S\n0.375254 0.170708 0.244748 S\n0.520717 0.444367 0.309608 S\n0.861956 0.280524 0.380634 S\n0.675602 0.005832 0.340328 S\n0.979683 0.577012 0.465074 S\n0.165538 0.245935 0.383640 S\n0.291967 0.517802 0.436363 S\n0.589928 0.727098 0.507349 S\n0.172068 0.842257 0.505994 S\n0.464479 0.978101 0.572411 S\n0.943409 0.051859 0.523579 S\n0.726968 0.505633 0.589941 S\n0.437195 0.290502 0.516177 S\n0.858050 0.783241 0.649423 S\n0.714643 0.200265 0.603809 S\n0.238864 0.130380 0.658635 S\n0.504966 0.587885 0.725939 S\n0.649283 0.856332 0.784015 S\n0.198341 0.605715 0.713079 S\n0.005736 0.341208 0.673659 S\n0.316329 0.898069 0.797639 S\n0.782186 0.649492 0.857004 S\n0.892907 0.038893 0.815192 S\n0.508786 0.168952 0.837472 S\n0.795635 0.316202 0.900126 S\n0.276605 0.383077 0.862357 S\n0.037577 0.815342 0.893284 S\n0.573302 0.464872 0.983285 S\n0.049383 0.524366 0.943194 S\n0.202992 0.122678 0.980782 S\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"S"
],
"chemical_system": "S-Sr-Ta",
"density": 4.183101627857136,
"density_atomic": 0.03741473604703291,
"volume": 1844.1931519512052,
"volume_molar": 16.095638767649604,
"formula_full": "Sr17 Ta10 S42",
"formula_reduced": "Sr17(Ta5S21)2",
"formula_anonymous": "A10B17C42",
"energy": -448.80233636,
"energy_per_atom": -6.504381686376812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.67633636,
"band_gap": 1.8117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.458000Z",
"spacegroup": 1
},
{
"id": "mp-753897",
"created_at": "2022-09-04T14:40:56.113108Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.201764 0.000000 0.000000\n1.092430 5.238515 0.000000\n2.539922 1.860560 7.432781\nLi Nb Fe O\n2 2 3 10\ndirect\n0.572614 0.365847 0.589751 Li\n0.438412 0.394453 0.236984 Li\n0.954676 0.059765 0.310783 Nb\n0.067688 0.900917 0.680788 Nb\n0.497128 0.991675 0.989261 Fe\n0.973433 0.666661 0.125419 Fe\n0.978583 0.324627 0.896013 Fe\n0.757737 0.405739 0.330371 O\n0.763732 0.193199 0.775645 O\n0.226377 0.107116 0.446804 O\n0.215688 0.299818 0.070138 O\n0.242663 0.987079 0.840497 O\n0.751820 0.061116 0.131730 O\n0.778231 0.675865 0.933603 O\n0.792001 0.873829 0.546365 O\n0.252463 0.781781 0.208592 O\n0.223811 0.546843 0.688112 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.322489013486939,
"density_atomic": 0.08393415990774919,
"volume": 202.53970515323502,
"volume_molar": 7.174838905421639,
"formula_full": "Li2 Nb2 Fe3 O10",
"formula_reduced": "Li2Nb2Fe3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -138.13298436,
"energy_per_atom": -8.125469668235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.49498436,
"band_gap": 1.5600999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9979365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.297000Z",
"spacegroup": 1
},
{
"id": "mp-721851",
"created_at": "2022-09-04T14:40:56.067943Z",
"structure_string": "B24 H24 O48\n1.0\n8.956578 0.000000 0.000000\n0.000000 8.956578 0.000000\n0.000000 0.000000 8.956578\nB H O\n24 24 48\ndirect\n0.192025 0.581664 0.282922 B\n0.418336 0.717078 0.192025 B\n0.282922 0.807975 0.418336 B\n0.807975 0.418336 0.282922 B\n0.581664 0.282922 0.192025 B\n0.717078 0.192025 0.418336 B\n0.192025 0.418336 0.717078 B\n0.418336 0.282922 0.807975 B\n0.282922 0.192025 0.581664 B\n0.807975 0.581664 0.717078 B\n0.581664 0.717078 0.807975 B\n0.717078 0.807975 0.581664 B\n0.692025 0.782922 0.081664 B\n0.918336 0.692025 0.217078 B\n0.782922 0.918336 0.307975 B\n0.307975 0.782922 0.918336 B\n0.081664 0.692025 0.782922 B\n0.217078 0.918336 0.692025 B\n0.692025 0.217078 0.918336 B\n0.918336 0.307975 0.782922 B\n0.782922 0.081664 0.692025 B\n0.307975 0.217078 0.081664 B\n0.081664 0.307975 0.217078 B\n0.217078 0.081664 0.307975 B\n0.165637 0.610467 0.568378 H\n0.389533 0.431622 0.165637 H\n0.568378 0.834363 0.389533 H\n0.834363 0.389533 0.568378 H\n0.610467 0.568378 0.165637 H\n0.431622 0.165637 0.389533 H\n0.165637 0.389533 0.431622 H\n0.389533 0.568378 0.834363 H\n0.568378 0.165637 0.610467 H\n0.834363 0.610467 0.431622 H\n0.610467 0.431622 0.834363 H\n0.431622 0.834363 0.610467 H\n0.665637 0.068378 0.110467 H\n0.889533 0.665637 0.931622 H\n0.068378 0.889533 0.334363 H\n0.334363 0.068378 0.889533 H\n0.110467 0.665637 0.068378 H\n0.931622 0.889533 0.665637 H\n0.665637 0.931622 0.889533 H\n0.889533 0.334363 0.068378 H\n0.068378 0.110467 0.665637 H\n0.334363 0.931622 0.110467 H\n0.110467 0.334363 0.931622 H\n0.931622 0.110467 0.334363 H\n0.199605 0.668315 0.419323 O\n0.331685 0.580677 0.199605 O\n0.419323 0.800395 0.331685 O\n0.800395 0.331685 0.419323 O\n0.668315 0.419323 0.199605 O\n0.580677 0.199605 0.331685 O\n0.199605 0.331685 0.580677 O\n0.331685 0.419323 0.800395 O\n0.419323 0.199605 0.668315 O\n0.800395 0.668315 0.580677 O\n0.668315 0.580677 0.800395 O\n0.580677 0.800395 0.668315 O\n0.699605 0.919323 0.168315 O\n0.831685 0.699605 0.080677 O\n0.919323 0.831685 0.300395 O\n0.300395 0.919323 0.831685 O\n0.168315 0.699605 0.919323 O\n0.080677 0.831685 0.699605 O\n0.699605 0.080677 0.831685 O\n0.831685 0.300395 0.919323 O\n0.919323 0.168315 0.699605 O\n0.300395 0.080677 0.168315 O\n0.168315 0.300395 0.080677 O\n0.080677 0.168315 0.300395 O\n0.073432 0.644996 0.177521 O\n0.355004 0.822479 0.073432 O\n0.177521 0.926568 0.355004 O\n0.926568 0.355004 0.177521 O\n0.644996 0.177521 0.073432 O\n0.822479 0.073432 0.355004 O\n0.073432 0.355004 0.822479 O\n0.355004 0.177521 0.926568 O\n0.177521 0.073432 0.644996 O\n0.926568 0.644996 0.822479 O\n0.644996 0.822479 0.926568 O\n0.822479 0.926568 0.644996 O\n0.573432 0.677521 0.144996 O\n0.855004 0.573432 0.322479 O\n0.677521 0.855004 0.426568 O\n0.426568 0.677521 0.855004 O\n0.144996 0.573432 0.677521 O\n0.322479 0.855004 0.573432 O\n0.573432 0.322479 0.855004 O\n0.855004 0.426568 0.677521 O\n0.677521 0.144996 0.573432 O\n0.426568 0.322479 0.144996 O\n0.144996 0.426568 0.322479 O\n0.322479 0.144996 0.426568 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 2.4304348062214127,
"density_atomic": 0.13361182494694346,
"volume": 718.4992798213862,
"volume_molar": 4.507191457336474,
"formula_full": "B24 H24 O48",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy": -695.53097627,
"energy_per_atom": -7.245114336145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.55497627,
"band_gap": 7.0739,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.504000Z",
"spacegroup": 218
},
{
"id": "mp-754179",
"created_at": "2022-09-04T14:40:56.070227Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n-4.704312 0.000000 0.000000\n-2.352156 4.471899 -0.042076\n0.000000 -2.078637 -13.419795\nLi Mn P O\n2 2 4 16\ndirect\n0.955893 0.000000 0.750000 Li\n0.044107 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.676829 0.694450 0.111297 P\n0.628721 0.694450 0.611297 P\n0.371279 0.305550 0.388703 P\n0.323171 0.305550 0.888703 P\n0.868828 0.879242 0.117334 O\n0.746241 0.730247 0.715218 O\n0.771731 0.790103 0.529845 O\n0.937622 0.357375 0.085073 O\n0.705002 0.357375 0.585073 O\n0.438166 0.790103 0.029845 O\n0.523513 0.730247 0.215218 O\n0.251930 0.879242 0.617334 O\n0.748070 0.120758 0.382666 O\n0.476487 0.269753 0.784782 O\n0.561834 0.209897 0.970155 O\n0.294998 0.642625 0.414927 O\n0.062378 0.642625 0.914927 O\n0.228269 0.209897 0.470155 O\n0.253759 0.269753 0.284782 O\n0.131172 0.120758 0.882666 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9580526759171657,
"density_atomic": 0.08488770291828378,
"volume": 282.7264630202485,
"volume_molar": 7.094243987020297,
"formula_full": "Li2 Mn2 P4 O16",
"formula_reduced": "LiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -177.42892585,
"energy_per_atom": -7.392871910416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.10092585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0049404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.167000Z",
"spacegroup": 15
},
{
"id": "mp-1198447",
"created_at": "2022-09-04T14:40:56.073427Z",
"structure_string": "C12 N16 O12\n1.0\n3.620632 3.699323 0.000000\n-3.620632 3.699323 0.000000\n0.000000 3.479048 22.394895\nC N O\n12 16 12\ndirect\n0.495176 0.670387 0.566847 C\n0.329613 0.504824 0.933153 C\n0.504824 0.329613 0.433153 C\n0.670387 0.495176 0.066847 C\n0.679550 0.303979 0.625861 C\n0.696021 0.320450 0.874139 C\n0.320450 0.696021 0.374139 C\n0.303979 0.679550 0.125861 C\n0.725260 0.947765 0.703721 C\n0.052235 0.274740 0.796279 C\n0.274740 0.052235 0.296279 C\n0.947765 0.725260 0.203721 C\n0.735357 0.726557 0.532914 N\n0.273443 0.264643 0.967086 N\n0.264643 0.273443 0.467086 N\n0.726557 0.735357 0.032914 N\n0.485366 0.469758 0.609924 N\n0.530242 0.514634 0.890076 N\n0.514634 0.530242 0.390076 N\n0.469758 0.485366 0.109924 N\n0.598637 0.138111 0.674973 N\n0.861889 0.401363 0.825027 N\n0.401363 0.861889 0.325027 N\n0.138111 0.598637 0.174973 N\n0.951841 0.837301 0.681593 N\n0.162699 0.048159 0.818407 N\n0.048159 0.162699 0.318407 N\n0.837301 0.951841 0.181593 N\n0.307460 0.816758 0.554178 O\n0.183242 0.692540 0.945822 O\n0.692540 0.183242 0.445822 O\n0.816758 0.307460 0.054178 O\n0.904139 0.301915 0.599387 O\n0.698085 0.095861 0.900613 O\n0.095861 0.698085 0.400613 O\n0.301915 0.904139 0.099387 O\n0.649238 0.834946 0.755412 O\n0.165054 0.350762 0.744588 O\n0.350762 0.165054 0.244588 O\n0.834946 0.649238 0.255412 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"C",
"N",
"O"
],
"chemical_system": "C-N-O",
"density": 1.5507027394206552,
"density_atomic": 0.06667673525252193,
"volume": 599.9093964110527,
"volume_molar": 9.031847071084997,
"formula_full": "C12 N16 O12",
"formula_reduced": "C3N4O3",
"formula_anonymous": "A3B3C4",
"energy": -291.33043915,
"energy_per_atom": -7.2832609787500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.31043915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0013988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.510000Z",
"spacegroup": 15
}
]
}