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=-volume_molar&page=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12176",
"results": [
{
"id": "mp-626851",
"created_at": "2022-09-04T14:43:04.068956Z",
"structure_string": "Fe4 H14 O13\n1.0\n6.667262 0.000000 0.000000\n-2.239148 6.293832 0.000000\n-2.278163 -3.041827 5.523388\nFe H O\n4 14 13\ndirect\n0.504775 0.501178 0.500751 Fe\n0.991632 0.494611 0.002014 Fe\n0.001053 0.997983 0.500819 Fe\n0.501215 0.000756 0.998971 Fe\n0.311188 0.369815 0.051599 H\n0.685527 0.640345 0.951818 H\n0.453697 0.251509 0.802653 H\n0.540822 0.737016 0.179588 H\n0.757301 0.442490 0.316982 H\n0.131801 0.681552 0.447901 H\n0.085373 0.434479 0.667389 H\n0.177281 0.065954 0.242033 H\n0.063404 0.822291 0.867628 H\n0.819594 0.948367 0.763170 H\n0.942341 0.188500 0.145451 H\n0.659908 0.140126 0.528855 H\n0.390928 0.942145 0.324658 H\n0.446742 0.840522 0.599105 H\n0.315305 0.502937 0.176188 O\n0.683309 0.507947 0.827288 O\n0.325829 0.132729 0.815048 O\n0.671176 0.862175 0.174706 O\n0.622415 0.322209 0.318029 O\n0.005133 0.688080 0.318790 O\n0.990283 0.304624 0.690859 O\n0.388369 0.715124 0.652305 O\n0.172580 0.188856 0.366038 O\n0.192051 0.817032 0.995185 O\n0.831153 0.826563 0.643717 O\n0.813742 0.181397 0.006384 O\n0.502797 0.018912 0.498088 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.1916287175554916,
"density_atomic": 0.1337499024250891,
"volume": 231.77587002250365,
"volume_molar": 4.502538432409617,
"formula_full": "Fe4 H14 O13",
"formula_reduced": "Fe4H14O13",
"formula_anonymous": "A4B13C14",
"energy": -187.03318906,
"energy_per_atom": -6.033328679354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.07818906,
"band_gap": 1.8444,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0033751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.822000Z",
"spacegroup": 1
},
{
"id": "mp-558958",
"created_at": "2022-09-04T14:39:23.025719Z",
"structure_string": "H24 O12\n1.0\n3.970784 0.000000 0.000000\n0.000000 8.198440 0.000000\n0.000000 0.000000 8.266865\nH O\n24 12\ndirect\n0.357175 0.919030 0.398926 H\n0.733298 0.087816 0.695909 H\n0.890671 0.156357 0.324795 H\n0.560959 0.279887 0.978008 H\n0.939041 0.720113 0.478008 H\n0.109329 0.656357 0.175205 H\n0.266702 0.587816 0.804091 H\n0.642825 0.419030 0.101074 H\n0.060959 0.220113 0.021992 H\n0.016701 0.957601 0.651195 H\n0.321924 0.225621 0.529817 H\n0.483299 0.042399 0.151195 H\n0.678076 0.725621 0.970183 H\n0.178076 0.774379 0.029817 H\n0.766702 0.912184 0.195909 H\n0.983299 0.457601 0.848805 H\n0.516701 0.542399 0.348805 H\n0.233298 0.412184 0.304091 H\n0.142825 0.080970 0.898926 H\n0.857175 0.580970 0.601074 H\n0.821924 0.274379 0.470183 H\n0.609329 0.843643 0.824795 H\n0.439041 0.779887 0.521992 H\n0.390671 0.343643 0.675205 H\n0.874506 0.998615 0.741594 O\n0.374506 0.501385 0.258406 O\n0.625494 0.001385 0.241594 O\n0.503129 0.754392 0.889032 O\n0.240812 0.139847 0.994005 O\n0.003129 0.745608 0.110968 O\n0.740812 0.360153 0.005995 O\n0.496871 0.254392 0.610968 O\n0.259188 0.860153 0.494005 O\n0.125494 0.498615 0.758406 O\n0.996871 0.245608 0.389032 O\n0.759188 0.639847 0.505995 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3338992505397549,
"density_atomic": 0.13376859614479905,
"volume": 269.1214607726874,
"volume_molar": 4.501909217527616,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.70775286,
"energy_per_atom": -5.1585486905555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.46375286,
"band_gap": 5.6654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.071000Z",
"spacegroup": 19
},
{
"id": "mp-1204044",
"created_at": "2022-09-04T14:44:14.043748Z",
"structure_string": "H20 N4 O8\n1.0\n-0.146947 0.000000 6.165872\n5.707297 0.000000 -2.815096\n0.000000 6.877978 0.000000\nH N O\n20 4 8\ndirect\n0.142278 0.290615 0.988120 H\n0.357722 0.709385 0.488120 H\n0.857722 0.709385 0.011880 H\n0.642278 0.290615 0.511880 H\n0.376581 0.224841 0.968430 H\n0.123419 0.775159 0.468430 H\n0.623419 0.775159 0.031570 H\n0.876581 0.224841 0.531570 H\n0.146552 0.108492 0.802185 H\n0.353448 0.891508 0.302185 H\n0.853448 0.891508 0.197815 H\n0.646552 0.108492 0.697815 H\n0.350513 0.410804 0.796347 H\n0.149487 0.589196 0.296347 H\n0.649487 0.589196 0.203653 H\n0.850513 0.410804 0.703653 H\n0.271702 0.756715 0.821553 H\n0.228298 0.243285 0.321553 H\n0.728298 0.243285 0.178447 H\n0.771702 0.756715 0.678447 H\n0.253967 0.257794 0.886166 N\n0.246033 0.742206 0.386166 N\n0.746033 0.742206 0.113834 N\n0.753967 0.257794 0.613834 N\n0.503406 0.670317 0.677836 O\n0.996594 0.329683 0.177836 O\n0.496594 0.329683 0.322164 O\n0.003406 0.670317 0.822164 O\n0.464745 0.824776 0.822050 O\n0.035255 0.175224 0.322050 O\n0.535255 0.175224 0.177950 O\n0.964745 0.824776 0.677950 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.417469385196167,
"density_atomic": 0.13378261091882346,
"volume": 239.19401617462037,
"volume_molar": 4.501437607354002,
"formula_full": "H20 N4 O8",
"formula_reduced": "H5NO2",
"formula_anonymous": "AB2C5",
"energy": -161.62275601,
"energy_per_atom": -5.0507111253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.45875601,
"band_gap": 3.5725,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.713000Z",
"spacegroup": 14
},
{
"id": "mp-1104026",
"created_at": "2022-09-04T14:40:42.105027Z",
"structure_string": "Be1 B12 C2\n1.0\n2.800966 1.617138 4.125012\n-2.800966 1.617138 4.125012\n0.000000 -3.234277 4.125012\nBe B C\n1 12 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.679493 0.196711 0.196711 B\n0.196711 0.196711 0.679493 B\n0.196711 0.679493 0.196711 B\n0.320507 0.803289 0.803289 B\n0.803289 0.803289 0.320507 B\n0.803289 0.320507 0.803289 B\n0.332687 0.002656 0.002656 B\n0.002656 0.002656 0.332687 B\n0.002656 0.332687 0.002656 B\n0.667313 0.997344 0.997344 B\n0.997344 0.997344 0.667313 B\n0.997344 0.667313 0.997344 B\n0.634827 0.634827 0.634827 C\n0.365173 0.365173 0.365173 C\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Be",
"B",
"C"
],
"chemical_system": "B-Be-C",
"density": 2.4109055526589396,
"density_atomic": 0.13380113065483756,
"volume": 112.1066759794057,
"volume_molar": 4.500814552557946,
"formula_full": "Be1 B12 C2",
"formula_reduced": "Be(B6C)2",
"formula_anonymous": "AB2C12",
"energy": -102.88473125,
"energy_per_atom": -6.858982083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.88473125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.858000Z",
"spacegroup": 166
},
{
"id": "mp-23729",
"created_at": "2022-09-04T14:40:54.524649Z",
"structure_string": "Na1 Be1 H3\n1.0\n3.342892 0.000000 0.000000\n0.000000 3.342892 0.000000\n0.000000 0.000000 3.342892\nNa Be H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Be",
"H"
],
"chemical_system": "Be-H-Na",
"density": 1.5569324381376954,
"density_atomic": 0.13384525103761488,
"volume": 37.356573813701,
"volume_molar": 4.4993309163487485,
"formula_full": "Na1 Be1 H3",
"formula_reduced": "NaBeH3",
"formula_anonymous": "ABC3",
"energy": -16.00250663,
"energy_per_atom": -3.200501326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.46550663,
"band_gap": 0.9148,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.830000Z",
"spacegroup": 221
},
{
"id": "mp-576",
"created_at": "2022-09-04T14:48:28.624188Z",
"structure_string": "B13 C2\n1.0\n4.357850 -2.829631 0.000000\n4.357850 2.829631 0.000000\n2.520518 0.000000 4.543639\nB C\n13 2\ndirect\n0.500000 0.500000 0.500000 B\n0.318452 0.803502 0.803502 B\n0.803502 0.803502 0.318452 B\n0.803502 0.318452 0.803502 B\n0.196498 0.681548 0.196498 B\n0.681548 0.196498 0.196498 B\n0.196498 0.196498 0.681548 B\n0.323576 0.007874 0.007874 B\n0.007874 0.007874 0.323576 B\n0.007874 0.323576 0.007874 B\n0.992126 0.676424 0.992126 B\n0.676424 0.992126 0.992126 B\n0.992126 0.992126 0.676424 B\n0.619079 0.619079 0.619079 C\n0.380921 0.380921 0.380921 C\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 2.4386478532291345,
"density_atomic": 0.13386139992573842,
"volume": 112.05620147646349,
"volume_molar": 4.498788122147887,
"formula_full": "B13 C2",
"formula_reduced": "B13C2",
"formula_anonymous": "A2B13",
"energy": -106.36292123,
"energy_per_atom": -7.090861415333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.36292123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.116000Z",
"spacegroup": 166
},
{
"id": "mp-1102755",
"created_at": "2022-09-04T14:39:14.547409Z",
"structure_string": "Li4 Be4 B4\n1.0\n-3.403468 0.000000 0.000000\n0.000000 0.000000 -4.997338\n1.701734 -5.268490 2.498669\nLi Be B\n4 4 4\ndirect\n0.346829 0.248667 0.693658 Li\n0.653171 0.555010 0.306342 Li\n0.500000 0.145751 0.000000 Li\n0.000000 0.901201 0.000000 Li\n0.176630 0.309959 0.353260 Be\n0.823370 0.956699 0.646740 Be\n0.173294 0.837360 0.346588 Be\n0.826706 0.490772 0.653412 Be\n0.666042 0.043862 0.332085 B\n0.333958 0.711778 0.667915 B\n0.500000 0.662038 0.000000 B\n0.000000 0.445813 0.000000 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Be",
"B"
],
"chemical_system": "B-Be-Li",
"density": 1.983885061252094,
"density_atomic": 0.13391668493343126,
"volume": 89.60795292957773,
"volume_molar": 4.496930881311429,
"formula_full": "Li4 Be4 B4",
"formula_reduced": "LiBeB",
"formula_anonymous": "ABC",
"energy": -47.1374748,
"energy_per_atom": -3.9281229,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.1374748,
"band_gap": 0.2886999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.390000Z",
"spacegroup": 44
},
{
"id": "mp-758933",
"created_at": "2022-09-04T14:40:23.449122Z",
"structure_string": "B48 O6\n1.0\n5.308397 7.390862 0.000000\n-5.308397 7.390862 0.000000\n0.000000 0.236271 5.136514\nB O\n48 6\ndirect\n0.100798 0.100798 0.122577 B\n0.000355 0.000355 0.664457 B\n0.503093 0.996276 0.164534 B\n0.668645 0.996290 0.330043 B\n0.166843 0.000379 0.831083 B\n0.338346 0.102088 0.361158 B\n0.500814 0.167013 0.331393 B\n0.000379 0.166843 0.831083 B\n0.102088 0.338346 0.361158 B\n0.599224 0.102038 0.622355 B\n0.899330 0.162122 0.140128 B\n0.393614 0.176393 0.642510 B\n0.497614 0.331552 0.163029 B\n0.996276 0.503093 0.164534 B\n0.661761 0.400814 0.141575 B\n0.176393 0.393614 0.642510 B\n0.167013 0.500814 0.331393 B\n0.331552 0.497614 0.163029 B\n0.837878 0.100670 0.859872 B\n0.499868 0.499868 0.335264 B\n0.996290 0.668645 0.330043 B\n0.897962 0.400776 0.377645 B\n0.393666 0.393666 0.859919 B\n0.599186 0.338239 0.858425 B\n0.102038 0.599224 0.622355 B\n0.606334 0.606334 0.140081 B\n0.400814 0.661761 0.141575 B\n0.003710 0.331355 0.669957 B\n0.500132 0.500132 0.664736 B\n0.162122 0.899330 0.140128 B\n0.668448 0.502386 0.836971 B\n0.832987 0.499186 0.668607 B\n0.823607 0.606386 0.357490 B\n0.338239 0.599186 0.858425 B\n0.003724 0.496907 0.835466 B\n0.502386 0.668448 0.836971 B\n0.400776 0.897962 0.377645 B\n0.100670 0.837878 0.859872 B\n0.606386 0.823607 0.357490 B\n0.897912 0.661654 0.638842 B\n0.499186 0.832987 0.668607 B\n0.999621 0.833157 0.168917 B\n0.661654 0.897912 0.638842 B\n0.331355 0.003710 0.669957 B\n0.833157 0.999621 0.168917 B\n0.496907 0.003724 0.835466 B\n0.999645 0.999645 0.335543 B\n0.899202 0.899202 0.877423 B\n0.190427 0.190427 0.239143 O\n0.810102 0.310577 0.258960 O\n0.689423 0.189898 0.741040 O\n0.310577 0.810102 0.258960 O\n0.189898 0.689423 0.741040 O\n0.809573 0.809573 0.760857 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5334589006884882,
"density_atomic": 0.13397902086894622,
"volume": 403.0481761231931,
"volume_molar": 4.494838610509518,
"formula_full": "B48 O6",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -382.71731362,
"energy_per_atom": -7.08735765962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.59531362,
"band_gap": 2.3536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.587000Z",
"spacegroup": 12
},
{
"id": "mp-1182717",
"created_at": "2022-09-04T14:42:13.148162Z",
"structure_string": "Be12 H24 O24\n1.0\n10.806457 0.000000 -1.387767\n0.000000 4.776831 0.000000\n0.255015 0.000000 8.636746\nBe H O\n12 24 24\ndirect\n0.677209 0.074847 0.592090 Be\n0.322791 0.574847 0.407910 Be\n0.686230 0.582512 0.783499 Be\n0.313770 0.082512 0.216501 Be\n0.677459 0.873427 0.079960 Be\n0.322541 0.373427 0.920040 Be\n0.302014 0.811535 0.714527 Be\n0.697986 0.311535 0.285473 Be\n0.087758 0.717421 0.535884 Be\n0.912242 0.217421 0.464116 Be\n0.919385 0.734627 0.977247 Be\n0.080615 0.234627 0.022753 Be\n0.652550 0.626398 0.537519 H\n0.347450 0.126398 0.462481 H\n0.358154 0.839805 0.961778 H\n0.641846 0.339805 0.038222 H\n0.378054 0.362808 0.675387 H\n0.621946 0.862808 0.324613 H\n0.681154 0.134932 0.832001 H\n0.318846 0.634932 0.167999 H\n0.863766 0.031026 0.687195 H\n0.136234 0.531026 0.312805 H\n0.474081 0.715611 0.594702 H\n0.525919 0.215611 0.405298 H\n0.049838 0.330635 0.644318 H\n0.950162 0.830635 0.355682 H\n0.878456 0.556048 0.734944 H\n0.121544 0.056048 0.265056 H\n0.151000 0.534035 0.841589 H\n0.849000 0.034035 0.158411 H\n0.482655 0.196079 0.770652 H\n0.517345 0.696079 0.229348 H\n0.065525 0.921733 0.839763 H\n0.934475 0.421733 0.160237 H\n0.527108 0.700153 0.911672 H\n0.472892 0.200153 0.088328 H\n0.627626 0.745899 0.620616 O\n0.372374 0.245899 0.379384 O\n0.635490 0.246608 0.750747 O\n0.364510 0.746608 0.249253 O\n0.617784 0.189958 0.422215 O\n0.382216 0.689958 0.577785 O\n0.818971 0.091415 0.589828 O\n0.181029 0.591415 0.410172 O\n0.619209 0.701030 0.931930 O\n0.380792 0.201030 0.068070 O\n0.830163 0.617859 0.819574 O\n0.169837 0.117859 0.180425 O\n0.626960 0.195348 0.115439 O\n0.373040 0.695348 0.884561 O\n0.820042 0.879014 0.087324 O\n0.179958 0.379014 0.912676 O\n0.611399 0.710191 0.244251 O\n0.388601 0.210191 0.755749 O\n0.996186 0.448920 0.574478 O\n0.003814 0.948920 0.425522 O\n0.012502 0.974646 0.922827 O\n0.987498 0.474646 0.077173 O\n0.165616 0.817481 0.690606 O\n0.834384 0.317481 0.309394 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Be",
"H",
"O"
],
"chemical_system": "Be-H-O",
"density": 1.9158125193307167,
"density_atomic": 0.13407081214947583,
"volume": 447.5247001047914,
"volume_molar": 4.491761229346401,
"formula_full": "Be12 H24 O24",
"formula_reduced": "Be(HO)2",
"formula_anonymous": "AB2C2",
"energy": -360.90448841,
"energy_per_atom": -6.015074806833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.41648841,
"band_gap": 4.0122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.095000Z",
"spacegroup": 4
},
{
"id": "mp-626654",
"created_at": "2022-09-04T14:42:25.615820Z",
"structure_string": "Al8 H24 O24\n1.0\n5.124014 0.000000 0.000000\n-0.080692 8.755947 0.000000\n-0.209240 -0.891988 9.306631\nAl H O\n8 24 24\ndirect\n0.055915 0.189573 0.478150 Al\n0.442933 0.692564 0.514830 Al\n0.472275 0.824365 0.006641 Al\n0.035928 0.324019 0.999282 Al\n0.996588 0.857146 0.511820 Al\n0.510177 0.356730 0.481874 Al\n0.514870 0.155462 0.999590 Al\n0.980795 0.658153 0.002043 Al\n0.190266 0.491085 0.350411 H\n0.334825 0.008723 0.612901 H\n0.700319 0.468145 0.128375 H\n0.830516 0.962519 0.901323 H\n0.834921 0.557298 0.608397 H\n0.678723 0.026670 0.379666 H\n0.303221 0.521063 0.868409 H\n0.367853 0.039492 0.217201 H\n0.866098 0.894591 0.179852 H\n0.632542 0.397441 0.880444 H\n0.663094 0.878881 0.708733 H\n0.811477 0.294538 0.286828 H\n0.167543 0.117567 0.793057 H\n0.357504 0.599644 0.159184 H\n0.841811 0.589643 0.363843 H\n0.764456 0.732346 0.275525 H\n0.666950 0.100913 0.612163 H\n0.726608 0.247483 0.727221 H\n0.336143 0.289042 0.209899 H\n0.162538 0.770387 0.787080 H\n0.188013 0.375727 0.699248 H\n0.269763 0.783575 0.290582 H\n0.650119 0.635702 0.797333 H\n0.942262 0.106293 0.142261 H\n0.369237 0.517682 0.381506 O\n0.150558 0.036751 0.609823 O\n0.883286 0.493222 0.112749 O\n0.640178 0.972141 0.892648 O\n0.644365 0.538763 0.604367 O\n0.867998 0.011907 0.386337 O\n0.126225 0.487780 0.887613 O\n0.375310 0.007447 0.113071 O\n0.342938 0.199384 0.370409 O\n0.154133 0.719756 0.620171 O\n0.787395 0.803211 0.126669 O\n0.709919 0.295976 0.882462 O\n0.662374 0.864101 0.602957 O\n0.835352 0.335038 0.388608 O\n0.209890 0.171245 0.888181 O\n0.287852 0.691863 0.121962 O\n0.786329 0.697136 0.377268 O\n0.720426 0.209455 0.616571 O\n0.352722 0.321628 0.109519 O\n0.157575 0.800664 0.897332 O\n0.218151 0.345207 0.597851 O\n0.290307 0.826691 0.391791 O\n0.649876 0.652686 0.902909 O\n0.839964 0.189636 0.108380 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.48169024693976,
"density_atomic": 0.13411646576427563,
"volume": 417.54753736521906,
"volume_molar": 4.4902322214369805,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -341.73843416,
"energy_per_atom": -6.102472038571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.25043416,
"band_gap": 4.2797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.743000Z",
"spacegroup": 1
},
{
"id": "mp-557082",
"created_at": "2022-09-04T14:42:59.060785Z",
"structure_string": "H24 O12\n1.0\n3.965586 0.000000 0.000000\n0.000000 8.192032 0.000000\n0.000000 0.134908 8.260544\nH O\n24 12\ndirect\n0.607781 0.301336 0.159532 H\n0.688861 0.530768 0.977742 H\n0.055873 0.970386 0.476069 H\n0.962871 0.527480 0.466918 H\n0.983067 0.824243 0.594801 H\n0.016495 0.096642 0.168469 H\n0.107781 0.698664 0.840468 H\n0.766547 0.673087 0.096118 H\n0.516495 0.903358 0.831531 H\n0.266547 0.326913 0.903882 H\n0.858102 0.155747 0.791424 H\n0.640849 0.800158 0.340901 H\n0.188861 0.469232 0.022258 H\n0.462871 0.472520 0.533082 H\n0.358102 0.844253 0.208576 H\n0.239345 0.593671 0.336923 H\n0.555873 0.029614 0.523931 H\n0.438298 0.023203 0.971777 H\n0.140849 0.199842 0.659099 H\n0.895751 0.344576 0.286602 H\n0.483067 0.175757 0.405199 H\n0.739345 0.406329 0.663077 H\n0.395751 0.655424 0.713398 H\n0.938298 0.976797 0.028223 H\n0.377272 0.111972 0.496173 O\n0.617857 0.996848 0.891040 O\n0.117857 0.003152 0.108960 O\n0.877272 0.888028 0.503827 O\n0.643222 0.505811 0.611891 O\n0.368845 0.389964 0.995354 O\n0.000816 0.246334 0.748264 O\n0.868845 0.610036 0.004646 O\n0.500816 0.753666 0.251736 O\n0.750042 0.254245 0.247802 O\n0.250042 0.745755 0.752198 O\n0.143222 0.494189 0.388109 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3377153125981216,
"density_atomic": 0.1341512856651227,
"volume": 268.3537457096429,
"volume_molar": 4.489066750379766,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.70266816,
"energy_per_atom": -5.158407448888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.45866816,
"band_gap": 5.6674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.040000Z",
"spacegroup": 4
},
{
"id": "mp-558226",
"created_at": "2022-09-04T14:39:14.297907Z",
"structure_string": "H24 O12\n1.0\n3.967512 0.000000 0.000000\n0.000000 8.121387 0.000000\n0.000000 0.000000 8.320159\nH O\n24 12\ndirect\n0.148286 0.076134 0.596870 H\n0.513879 0.547294 0.156405 H\n0.385880 0.660799 0.663087 H\n0.066013 0.219514 0.477640 H\n0.337609 0.224167 0.965739 H\n0.772424 0.088368 0.216144 H\n0.662391 0.724167 0.534261 H\n0.986121 0.452706 0.656405 H\n0.227576 0.588368 0.283856 H\n0.614120 0.160799 0.836913 H\n0.885880 0.839201 0.336913 H\n0.486121 0.047294 0.343595 H\n0.933987 0.719514 0.022360 H\n0.648286 0.423866 0.403130 H\n0.272424 0.411632 0.783856 H\n0.433987 0.780486 0.977640 H\n0.114120 0.339201 0.163087 H\n0.727576 0.911632 0.716144 H\n0.351714 0.923866 0.096870 H\n0.566013 0.280486 0.522360 H\n0.837609 0.275833 0.034261 H\n0.013879 0.952706 0.843595 H\n0.162391 0.775833 0.465739 H\n0.851714 0.576134 0.903130 H\n0.626019 0.997912 0.257099 O\n0.126019 0.502088 0.742901 O\n0.873981 0.002088 0.757099 O\n0.755195 0.638113 0.995297 O\n0.018231 0.239344 0.110730 O\n0.744805 0.361887 0.495297 O\n0.518231 0.260656 0.889270 O\n0.373981 0.497912 0.242901 O\n0.981769 0.739344 0.389270 O\n0.244805 0.138113 0.504703 O\n0.481769 0.760656 0.610730 O\n0.255195 0.861887 0.004703 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3390329970071573,
"density_atomic": 0.13428342817400205,
"volume": 268.0896704048384,
"volume_molar": 4.484649254110953,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.7435884,
"energy_per_atom": -5.159544122222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.4995884,
"band_gap": 5.4567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.257000Z",
"spacegroup": 19
}
]
}