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=-created_at&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10371",
"results": [
{
"id": "mp-1173749",
"created_at": "2022-09-04T14:40:19.624574Z",
"structure_string": "Na8 Al6 Si6 O25\n1.0\n6.317383 -6.350765 0.000000\n6.317383 6.350765 0.000000\n-0.066940 0.000000 8.957514\nNa Al Si O\n8 6 6 25\ndirect\n0.844024 0.156045 0.155847 Na\n0.873595 0.873595 0.873595 Na\n0.700459 0.306344 0.698431 Na\n0.698431 0.700459 0.306344 Na\n0.306344 0.698431 0.700459 Na\n0.190392 0.190392 0.190392 Na\n0.156045 0.155847 0.844024 Na\n0.155847 0.844024 0.156045 Na\n0.005620 0.252815 0.502086 Al\n0.752818 0.503695 0.001782 Al\n0.503695 0.001782 0.752818 Al\n0.502086 0.005620 0.252815 Al\n0.252815 0.502086 0.005620 Al\n0.001782 0.752818 0.503695 Al\n0.001948 0.500783 0.251962 Si\n0.754013 0.003354 0.504304 Si\n0.504304 0.754013 0.003354 Si\n0.500783 0.251962 0.001948 Si\n0.251962 0.001948 0.500783 Si\n0.003354 0.504304 0.754013 Si\n0.938052 0.636807 0.356946 O\n0.941006 0.365986 0.649320 O\n0.860917 0.438542 0.151362 O\n0.863808 0.566067 0.853636 O\n0.852850 0.143187 0.441282 O\n0.853636 0.863808 0.566067 O\n0.653914 0.065840 0.644038 O\n0.649320 0.941006 0.365986 O\n0.636807 0.356946 0.938052 O\n0.644038 0.653914 0.065840 O\n0.567999 0.149352 0.137096 O\n0.566067 0.853636 0.863808 O\n0.438542 0.151362 0.860917 O\n0.441282 0.852850 0.143187 O\n0.358658 0.348102 0.064303 O\n0.365986 0.649320 0.941006 O\n0.348102 0.064303 0.358658 O\n0.356946 0.938052 0.636807 O\n0.149352 0.137096 0.567999 O\n0.151362 0.860917 0.438542 O\n0.137096 0.567999 0.149352 O\n0.143187 0.441282 0.852850 O\n0.064303 0.358658 0.348102 O\n0.065840 0.644038 0.653914 O\n0.031039 0.031039 0.031039 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.1123196260505632,
"density_atomic": 0.06260827994470662,
"volume": 718.7547723678462,
"volume_molar": 9.618760913602063,
"formula_full": "Na8 Al6 Si6 O25",
"formula_reduced": "Na8Al6Si6O25",
"formula_anonymous": "A6B6C8D25",
"energy": -325.4940873,
"energy_per_atom": -7.23320194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.3190873,
"band_gap": 1.8673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0611062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.897000Z",
"spacegroup": 146
},
{
"id": "mp-1239206",
"created_at": "2022-09-04T14:40:19.612367Z",
"structure_string": "B8 C24\n1.0\n-3.667550 3.667550 3.667550\n3.667550 -3.667550 3.667550\n3.667550 3.667550 -3.667550\nB C\n8 24\ndirect\n0.205632 0.000000 0.000000 B\n0.000000 0.000000 0.515794 B\n0.000000 0.515794 0.000000 B\n0.000000 0.205632 0.000000 B\n0.515794 0.000000 0.000000 B\n0.000000 0.000000 0.205632 B\n0.484206 0.484206 0.484206 B\n0.794368 0.794368 0.794368 B\n0.732737 0.732737 0.000000 C\n0.506362 0.506362 0.248411 C\n0.000000 0.267263 0.267263 C\n0.000000 0.732737 0.732737 C\n0.506362 0.248411 0.506362 C\n0.493638 0.000000 0.742048 C\n0.257951 0.751589 0.257951 C\n0.267263 0.267263 0.000000 C\n0.500000 0.250000 0.750000 C\n0.248411 0.506362 0.506362 C\n0.751589 0.257951 0.257951 C\n0.742048 0.493638 0.000000 C\n0.500000 0.750000 0.250000 C\n0.000000 0.742048 0.493638 C\n0.000000 0.493638 0.742048 C\n0.257951 0.257951 0.751589 C\n0.742048 0.000000 0.493638 C\n0.493638 0.742048 0.000000 C\n0.267263 0.000000 0.267263 C\n0.750000 0.500000 0.250000 C\n0.250000 0.750000 0.500000 C\n0.250000 0.500000 0.750000 C\n0.732737 0.000000 0.732737 C\n0.750000 0.250000 0.500000 C\n",
"nsites": 32,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 3.1535272737108926,
"density_atomic": 0.16216676641254674,
"volume": 197.3277306312755,
"volume_molar": 3.713548030352827,
"formula_full": "B8 C24",
"formula_reduced": "BC3",
"formula_anonymous": "AB3",
"energy": -266.96170713,
"energy_per_atom": -8.3425533478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.96170713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 217
},
{
"id": "mp-1023130",
"created_at": "2022-09-04T14:40:19.611088Z",
"structure_string": "Cu8 O6\n1.0\n4.048405 0.000000 0.000000\n0.000000 4.048405 0.000000\n0.000000 0.000000 9.386470\nCu O\n8 6\ndirect\n0.000000 0.500000 0.763390 Cu\n0.500000 0.000000 0.236610 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.796011 Cu\n0.000000 0.500000 0.203989 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.202801 O\n0.000000 0.000000 0.797199 O\n0.000000 0.500000 0.508068 O\n0.500000 0.000000 0.491932 O\n0.500000 0.500000 0.202801 O\n0.500000 0.500000 0.797199 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 6.523456492608801,
"density_atomic": 0.09100344519849797,
"volume": 153.84032955524933,
"volume_molar": 6.617486565332141,
"formula_full": "Cu8 O6",
"formula_reduced": "Cu4O3",
"formula_anonymous": "A3B4",
"energy": -72.37113278,
"energy_per_atom": -5.169366627142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.24913278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.724000Z",
"spacegroup": 129
},
{
"id": "mp-1222324",
"created_at": "2022-09-04T14:40:19.610815Z",
"structure_string": "Li3 Zn3 Ge3\n1.0\n-2.144050 -3.713051 -0.000028\n-2.144050 3.713051 0.000025\n-0.000006 -0.000067 -9.440882\nLi Zn Ge\n3 3 3\ndirect\n0.666690 0.333309 0.168079 Li\n0.666692 0.333306 0.832508 Li\n0.666703 0.333299 0.500177 Li\n0.999983 0.000017 0.294068 Zn\n0.999982 0.000017 0.706433 Zn\n0.333345 0.666670 0.019134 Zn\n0.999971 0.000023 0.998954 Ge\n0.333318 0.666679 0.364551 Ge\n0.333317 0.666680 0.635995 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ge"
],
"chemical_system": "Ge-Li-Zn",
"density": 4.805073259400295,
"density_atomic": 0.05987342756097769,
"volume": 150.31710003296556,
"volume_molar": 10.058119278150212,
"formula_full": "Li3 Zn3 Ge3",
"formula_reduced": "LiZnGe",
"formula_anonymous": "ABC",
"energy": -25.61879952,
"energy_per_atom": -2.84653328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.61879952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.745000Z",
"spacegroup": 156
},
{
"id": "mp-1098186",
"created_at": "2022-09-04T14:40:19.610337Z",
"structure_string": "Mg14 Bi1 C1\n1.0\n3.649507 -5.151820 0.000000\n3.649507 5.151820 0.000000\n0.000000 0.000000 10.059682\nMg Bi C\n14 1 1\ndirect\n0.864085 0.135915 0.000000 Mg\n0.358088 0.641912 0.000000 Mg\n0.338443 0.077665 0.500000 Mg\n0.384628 0.166421 0.000000 Mg\n0.922335 0.661557 0.500000 Mg\n0.833579 0.615372 0.000000 Mg\n0.147301 0.332404 0.249258 Mg\n0.147301 0.332404 0.750742 Mg\n0.667596 0.852699 0.249258 Mg\n0.667596 0.852699 0.750742 Mg\n0.657160 0.342840 0.280010 Mg\n0.657160 0.342840 0.719990 Mg\n0.158443 0.841557 0.232341 Mg\n0.158443 0.841557 0.767659 Mg\n0.397759 0.602241 0.500000 Bi\n0.640081 0.359919 0.500000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"C"
],
"chemical_system": "Bi-C-Mg",
"density": 2.4637969362412666,
"density_atomic": 0.042297125410555955,
"volume": 378.2762976135237,
"volume_molar": 14.237706940001823,
"formula_full": "Mg14 Bi1 C1",
"formula_reduced": "Mg14BiC",
"formula_anonymous": "ABC14",
"energy": -32.51635078,
"energy_per_atom": -2.03227192375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.51635078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.437000Z",
"spacegroup": 38
},
{
"id": "mp-776715",
"created_at": "2022-09-04T14:40:19.609892Z",
"structure_string": "Li12 Fe8 F28\n1.0\n10.511529 0.000000 0.000000\n0.000000 7.683229 0.000000\n0.000000 5.582019 7.810324\nLi Fe F\n12 8 28\ndirect\n0.587388 0.738198 0.720678 Li\n0.206106 0.359519 0.028113 Li\n0.913006 0.111931 0.199814 Li\n0.087388 0.261802 0.779322 Li\n0.293894 0.359519 0.528113 Li\n0.413006 0.888069 0.300186 Li\n0.586994 0.111931 0.699814 Li\n0.706106 0.640481 0.471887 Li\n0.912612 0.738198 0.220678 Li\n0.086994 0.888069 0.800186 Li\n0.793894 0.640481 0.971887 Li\n0.412612 0.261802 0.279322 Li\n0.279717 0.713691 0.624351 Fe\n0.914730 0.761364 0.610993 Fe\n0.414730 0.238636 0.889007 Fe\n0.779717 0.286309 0.875649 Fe\n0.220283 0.713691 0.124351 Fe\n0.585270 0.761364 0.110993 Fe\n0.085270 0.238636 0.389007 Fe\n0.720283 0.286309 0.375649 Fe\n0.449026 0.568900 0.749055 F\n0.377323 0.222310 0.101629 F\n0.723805 0.604545 0.689096 F\n0.797037 0.349019 0.060886 F\n0.888635 0.124336 0.416215 F\n0.085945 0.197875 0.202118 F\n0.376299 0.979519 0.447064 F\n0.223805 0.395455 0.810904 F\n0.949026 0.431100 0.750945 F\n0.122677 0.222310 0.601629 F\n0.876299 0.020481 0.052936 F\n0.702963 0.349019 0.560886 F\n0.585945 0.802125 0.297882 F\n0.611365 0.124336 0.916215 F\n0.388635 0.875664 0.083785 F\n0.414055 0.197875 0.702118 F\n0.297037 0.650981 0.439114 F\n0.123701 0.979519 0.947064 F\n0.877323 0.777690 0.398371 F\n0.050974 0.568900 0.249055 F\n0.776195 0.604545 0.189096 F\n0.623701 0.020481 0.552936 F\n0.914055 0.802125 0.797882 F\n0.111365 0.875664 0.583785 F\n0.202963 0.650981 0.939114 F\n0.276195 0.395455 0.310904 F\n0.622677 0.777690 0.898371 F\n0.550974 0.431100 0.250945 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.795747044543617,
"density_atomic": 0.07609612055490257,
"volume": 630.781170577132,
"volume_molar": 7.913860412443874,
"formula_full": "Li12 Fe8 F28",
"formula_reduced": "Li3Fe2F7",
"formula_anonymous": "A2B3C7",
"energy": -280.08222988,
"energy_per_atom": -5.835046455833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.09822988,
"band_gap": 5.1282,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.124000Z",
"spacegroup": 14
},
{
"id": "mp-1028939",
"created_at": "2022-09-04T14:40:19.607968Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.670453 -2.893309 0.000000\n1.670453 2.893309 0.000000\n0.000000 0.000000 38.071927\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419891 Te\n0.333333 0.666667 0.519486 Te\n0.000000 0.000000 0.093926 Mo\n0.000000 0.000000 0.469663 Mo\n0.333333 0.666667 0.281782 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.325760 Se\n0.333333 0.666667 0.050125 Se\n0.333333 0.666667 0.137700 Se\n0.000000 0.000000 0.237787 Se\n0.000000 0.000000 0.697559 S\n0.000000 0.000000 0.617528 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.390821267564805,
"density_atomic": 0.032607485704548314,
"volume": 368.0136551689466,
"volume_molar": 18.468583608579152,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -86.35769177,
"energy_per_atom": -7.196474314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.61969177,
"band_gap": 0.9402,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.851000Z",
"spacegroup": 156
},
{
"id": "mp-758705",
"created_at": "2022-09-04T14:40:19.607945Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.240520 0.031478 -0.002746\n-0.093209 9.154807 -0.089246\n-2.503074 4.390736 -10.134460\nLi Fe B O\n4 8 8 24\ndirect\n0.967800 0.961435 0.406610 Li\n0.709182 0.731282 0.905642 Li\n0.517637 0.495236 0.654171 Li\n0.236830 0.249294 0.155089 Li\n0.983599 0.641068 0.375947 Fe\n0.739101 0.072879 0.882446 Fe\n0.507126 0.851408 0.631990 Fe\n0.767942 0.436332 0.127850 Fe\n0.224635 0.559896 0.877674 Fe\n0.476544 0.153354 0.384691 Fe\n0.035360 0.336714 0.630313 Fe\n0.248635 0.931416 0.128234 Fe\n0.978749 0.305623 0.375507 B\n0.735624 0.399606 0.873693 B\n0.537672 0.185773 0.634059 B\n0.757818 0.112799 0.128806 B\n0.470195 0.816335 0.380877 B\n0.235962 0.897059 0.876411 B\n0.009688 0.681870 0.625700 B\n0.269521 0.596436 0.126774 B\n0.972757 0.902417 0.880210 O\n0.887367 0.285707 0.847194 O\n0.838766 0.496080 0.927397 O\n0.869604 0.814960 0.619331 O\n0.914263 0.566291 0.596013 O\n0.754571 0.149133 0.687782 O\n0.745184 0.326768 0.329658 O\n0.494625 0.422237 0.849096 O\n0.385459 0.791446 0.828549 O\n0.565575 0.934683 0.424234 O\n0.611626 0.693812 0.385014 O\n0.369105 0.985193 0.920901 O\n0.640102 0.028588 0.075908 O\n0.408417 0.315650 0.626136 O\n0.455739 0.082187 0.579594 O\n0.596856 0.220359 0.171789 O\n0.540014 0.599201 0.106645 O\n0.252720 0.670897 0.663053 O\n0.232128 0.844780 0.344373 O\n0.059570 0.403810 0.423617 O\n0.124484 0.180410 0.362327 O\n0.149406 0.485106 0.091914 O\n0.128667 0.697634 0.170781 O\n0.007705 0.101169 0.144487 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.241675699326321,
"density_atomic": 0.09089551170499041,
"volume": 484.0723064831405,
"volume_molar": 6.62534447195303,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.59946202,
"energy_per_atom": -7.877260500454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.06346202,
"band_gap": 0.7990999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0002336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.159000Z",
"spacegroup": 1
},
{
"id": "mp-1226740",
"created_at": "2022-09-04T14:40:19.605495Z",
"structure_string": "Cd1 Sn1 Te2\n1.0\n7.224523 -2.241987 0.000000\n7.224523 2.241987 0.000000\n6.528767 0.000000 3.820398\nCd Sn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sn\n0.254402 0.254402 0.254402 Te\n0.745598 0.745598 0.745598 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Sn",
"Te"
],
"chemical_system": "Cd-Sn-Te",
"density": 6.525161244707156,
"density_atomic": 0.03232057798113013,
"volume": 123.76016302478682,
"volume_molar": 18.63252805539534,
"formula_full": "Cd1 Sn1 Te2",
"formula_reduced": "CdSnTe2",
"formula_anonymous": "ABC2",
"energy": -13.13899346,
"energy_per_atom": -3.284748365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.29499346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.653000Z",
"spacegroup": 166
},
{
"id": "mp-757383",
"created_at": "2022-09-04T14:40:19.604167Z",
"structure_string": "Li8 Si8 Bi8 O32\n1.0\n5.355390 0.000000 0.000000\n0.000000 10.575098 0.000000\n0.000000 0.000000 14.877356\nLi Si Bi O\n8 8 8 32\ndirect\n0.051958 0.028412 0.248019 Li\n0.548724 0.212332 0.996963 Li\n0.548724 0.287668 0.496963 Li\n0.051958 0.471588 0.748019 Li\n0.948042 0.528412 0.248019 Li\n0.451276 0.712332 0.996963 Li\n0.451276 0.787668 0.496963 Li\n0.948042 0.971588 0.748019 Li\n0.443769 0.034207 0.625178 Si\n0.068958 0.215569 0.871675 Si\n0.068958 0.284431 0.371675 Si\n0.443769 0.465793 0.125178 Si\n0.556231 0.534207 0.625178 Si\n0.931042 0.715569 0.871675 Si\n0.931042 0.784431 0.371675 Si\n0.556231 0.965793 0.125178 Si\n0.940772 0.032108 0.498612 Bi\n0.556480 0.212228 0.248444 Bi\n0.556480 0.287772 0.748444 Bi\n0.940772 0.467892 0.998612 Bi\n0.059228 0.532108 0.498612 Bi\n0.443520 0.712228 0.248444 Bi\n0.443520 0.787772 0.748444 Bi\n0.059228 0.967892 0.998612 Bi\n0.847442 0.009557 0.136153 O\n0.559429 0.966294 0.532617 O\n0.408909 0.016504 0.216655 O\n0.032983 0.061240 0.862681 O\n0.491943 0.186868 0.612814 O\n0.904226 0.238874 0.460682 O\n0.971921 0.288876 0.779792 O\n0.365933 0.252193 0.884115 O\n0.365933 0.247807 0.384115 O\n0.971921 0.211124 0.279792 O\n0.904226 0.261126 0.960682 O\n0.491943 0.313132 0.112814 O\n0.032983 0.438760 0.362681 O\n0.408909 0.483496 0.716655 O\n0.559429 0.533706 0.032617 O\n0.847442 0.490443 0.636153 O\n0.152558 0.509557 0.136153 O\n0.440571 0.466294 0.532617 O\n0.591091 0.516504 0.216655 O\n0.967017 0.561240 0.862681 O\n0.508057 0.686868 0.612814 O\n0.095774 0.738874 0.460682 O\n0.028079 0.788876 0.779792 O\n0.634067 0.752193 0.884115 O\n0.634067 0.747807 0.384115 O\n0.028079 0.711124 0.279792 O\n0.095774 0.761126 0.960682 O\n0.508057 0.813132 0.112814 O\n0.967017 0.938760 0.362681 O\n0.591091 0.983496 0.716655 O\n0.440571 0.033706 0.032617 O\n0.152558 0.990443 0.636153 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 4.8561812384998815,
"density_atomic": 0.06646404480810057,
"volume": 842.5608185852508,
"volume_molar": 9.06074972925215,
"formula_full": "Li8 Si8 Bi8 O32",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -386.25863632,
"energy_per_atom": -6.897475648571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.27463632,
"band_gap": 3.0935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.830000Z",
"spacegroup": 29
},
{
"id": "mp-1218361",
"created_at": "2022-09-04T14:40:19.596852Z",
"structure_string": "Sr1 Ca1 Cu1 O3\n1.0\n-1.713162 1.960266 6.218764\n1.713162 -1.960266 6.218764\n1.713162 1.960266 -6.218764\nSr Ca Cu O\n1 1 1 3\ndirect\n0.148728 0.648728 0.500000 Sr\n0.853089 0.353089 0.500000 Ca\n0.499870 0.999870 0.500000 Cu\n0.344681 0.844681 0.500000 O\n0.660177 0.160177 0.500000 O\n0.993455 0.993455 0.000000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Sr",
"density": 4.755644451131463,
"density_atomic": 0.07182468719763578,
"volume": 83.5367369368439,
"volume_molar": 8.384499807746087,
"formula_full": "Sr1 Ca1 Cu1 O3",
"formula_reduced": "SrCaCuO3",
"formula_anonymous": "ABCD3",
"energy": -37.42889499,
"energy_per_atom": -6.238149165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.36789499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.249000Z",
"spacegroup": 44
},
{
"id": "mp-1245627",
"created_at": "2022-09-04T14:40:19.596228Z",
"structure_string": "Y8 Ga4 N12\n1.0\n5.936571 0.073250 -0.004696\n-9.300472 4.818826 0.000000\n-0.349701 -0.674932 11.402702\nY Ga N\n8 4 12\ndirect\n0.476189 0.028313 0.851612 Y\n0.523811 0.552123 0.648388 Y\n0.523811 0.971687 0.148388 Y\n0.476189 0.447877 0.351612 Y\n0.558550 0.887306 0.572695 Y\n0.441450 0.328756 0.927305 Y\n0.441450 0.112694 0.427305 Y\n0.558550 0.671244 0.072695 Y\n0.551703 0.272948 0.661925 Ga\n0.448297 0.721245 0.838075 Ga\n0.448297 0.727052 0.338075 Ga\n0.551703 0.278755 0.161925 Ga\n0.000000 0.611864 0.750000 N\n0.000000 0.388136 0.250000 N\n0.686585 0.161045 0.624902 N\n0.313415 0.474460 0.875098 N\n0.313415 0.838955 0.375098 N\n0.686585 0.525540 0.124902 N\n0.401284 0.098041 0.023963 N\n0.598716 0.696757 0.476037 N\n0.598716 0.901959 0.976037 N\n0.401284 0.303243 0.523963 N\n0.000000 0.973740 0.750000 N\n0.000000 0.026260 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Ga",
"N"
],
"chemical_system": "Ga-N-Y",
"density": 5.759471798060874,
"density_atomic": 0.0718710583623391,
"volume": 333.9313563326647,
"volume_molar": 8.3790901333876,
"formula_full": "Y8 Ga4 N12",
"formula_reduced": "Y2GaN3",
"formula_anonymous": "AB2C3",
"energy": -194.75848077,
"energy_per_atom": -8.11493669875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.42648077,
"band_gap": 1.5698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.945000Z",
"spacegroup": 15
}
]
}