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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=57",
"results": [
{
"id": "mp-1018050",
"created_at": "2022-09-04T14:48:17.282024Z",
"structure_string": "Cr1 C1\n1.0\n1.353478 -2.344292 0.000000\n1.353478 2.344292 0.000000\n0.000000 0.000000 2.621571\nCr C\n1 1\ndirect\n0.666667 0.333333 0.000000 Cr\n0.000000 0.000000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cr",
"C"
],
"chemical_system": "C-Cr",
"density": 6.388820500944768,
"density_atomic": 0.12021965278801326,
"volume": 16.63621507480692,
"volume_molar": 5.009281444706061,
"formula_full": "Cr1 C1",
"formula_reduced": "CrC",
"formula_anonymous": "AB",
"energy": -18.88773185,
"energy_per_atom": -9.443865925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.88773185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.227000Z",
"spacegroup": 187
},
{
"id": "mp-625420",
"created_at": "2022-09-04T14:39:28.293143Z",
"structure_string": "Al4 H4 O8\n1.0\n2.888505 0.000000 0.000000\n0.000000 3.718050 0.000000\n0.000000 0.000000 12.392875\nAl H O\n4 4 8\ndirect\n0.250000 0.751133 0.568122 Al\n0.250000 0.748867 0.068122 Al\n0.750000 0.248867 0.431878 Al\n0.750000 0.251133 0.931878 Al\n0.750000 0.575923 0.225243 H\n0.750000 0.924077 0.725243 H\n0.250000 0.424077 0.774757 H\n0.250000 0.075923 0.274757 H\n0.750000 0.751220 0.960733 O\n0.750000 0.748780 0.460733 O\n0.250000 0.248780 0.039267 O\n0.250000 0.251220 0.539267 O\n0.750000 0.758921 0.168549 O\n0.750000 0.741079 0.668549 O\n0.250000 0.241079 0.831451 O\n0.250000 0.258921 0.331451 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.9937468228831245,
"density_atomic": 0.1202152500067593,
"volume": 133.09459489624132,
"volume_molar": 5.009464905377143,
"formula_full": "Al4 H4 O8",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy": -110.04791316,
"energy_per_atom": -6.8779945725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.55191316,
"band_gap": 4.8339,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.179000Z",
"spacegroup": 62
},
{
"id": "mp-1080664",
"created_at": "2022-09-04T14:48:01.608956Z",
"structure_string": "Cr4 B4\n1.0\n-1.456815 1.456815 7.840519\n1.456815 -1.456815 7.840519\n1.456815 1.456815 -7.840519\nCr B\n4 4\ndirect\n0.197595 0.197595 0.000000 Cr\n0.947595 0.447595 0.500000 Cr\n0.552405 0.052405 0.500000 Cr\n0.802405 0.802405 0.000000 Cr\n0.342690 0.342690 0.000000 B\n0.092690 0.592690 0.500000 B\n0.407310 0.907310 0.500000 B\n0.657310 0.657310 0.000000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"B"
],
"chemical_system": "B-Cr",
"density": 6.267642517913936,
"density_atomic": 0.120192225048704,
"volume": 66.56004576634021,
"volume_molar": 5.010424557461786,
"formula_full": "Cr4 B4",
"formula_reduced": "CrB",
"formula_anonymous": "AB",
"energy": -69.56033101,
"energy_per_atom": -8.69504137625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.56033101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.625000Z",
"spacegroup": 141
},
{
"id": "mp-9208",
"created_at": "2022-09-04T14:42:04.632245Z",
"structure_string": "V4 B6\n1.0\n1.518795 -9.199030 0.000000\n1.518795 9.199030 0.000000\n0.000000 0.000000 2.978192\nV B\n4 6\ndirect\n0.570647 0.429353 0.750000 V\n0.429353 0.570647 0.250000 V\n0.294977 0.705023 0.750000 V\n0.705023 0.294977 0.250000 V\n0.976364 0.023636 0.750000 B\n0.023636 0.976364 0.250000 B\n0.882112 0.117888 0.750000 B\n0.117888 0.882112 0.250000 B\n0.168983 0.831017 0.750000 B\n0.831017 0.168983 0.250000 B\n",
"nsites": 10,
"nelements": 2,
"elements": [
"V",
"B"
],
"chemical_system": "B-V",
"density": 5.360224268083499,
"density_atomic": 0.12016448173978563,
"volume": 83.21926625252584,
"volume_molar": 5.0115813531662825,
"formula_full": "V4 B6",
"formula_reduced": "V2B3",
"formula_anonymous": "A2B3",
"energy": -84.39443763,
"energy_per_atom": -8.439443763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.39443763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.235000Z",
"spacegroup": 63
},
{
"id": "mp-530277",
"created_at": "2022-09-04T14:42:12.231660Z",
"structure_string": "Li20 Co22 O42\n1.0\n10.017292 0.006704 33.359343\n1.431319 2.442685 9.101009\n0.000947 0.005276 28.593437\nLi Co O\n20 22 42\ndirect\n0.000051 0.999309 0.000103 Li\n0.142757 0.000300 0.000042 Li\n0.283435 0.999880 0.002695 Li\n0.142806 0.000691 0.333230 Li\n0.428618 0.000285 0.999871 Li\n0.285793 0.999923 0.333273 Li\n0.571450 0.992471 0.002484 Li\n0.142734 0.999694 0.666965 Li\n0.428524 0.000482 0.333239 Li\n0.714333 0.999518 0.000094 Li\n0.283454 0.007979 0.666631 Li\n0.571408 0.007529 0.330849 Li\n0.857064 0.000077 0.000060 Li\n0.429007 0.998523 0.666655 Li\n0.714239 0.999715 0.333462 Li\n0.859422 0.000120 0.330638 Li\n0.713850 0.001477 0.666679 Li\n0.000100 0.999700 0.333291 Li\n0.859403 0.992021 0.666703 Li\n0.000123 0.000306 0.666369 Li\n0.071429 0.500000 0.166667 Co\n0.214155 0.499918 0.166879 Co\n0.071546 0.499593 0.500047 Co\n0.356724 0.499445 0.167405 Co\n0.214167 0.500598 0.499964 Co\n0.500020 0.499971 0.166679 Co\n0.071312 0.500407 0.833286 Co\n0.356711 0.502271 0.499809 Co\n0.642837 0.500029 0.166655 Co\n0.213593 0.501148 0.833723 Co\n0.499872 0.500870 0.498845 Co\n0.786133 0.500555 0.165929 Co\n0.571429 0.000000 0.666667 Co\n0.356037 0.503372 0.834500 Co\n0.642987 0.503443 0.499728 Co\n0.928702 0.500082 0.166455 Co\n0.499870 0.496557 0.833605 Co\n0.786820 0.496628 0.498833 Co\n0.642985 0.499130 0.834488 Co\n0.929264 0.498852 0.499610 Co\n0.786146 0.497729 0.833524 Co\n0.928690 0.499402 0.833369 Co\n0.108642 0.238615 0.079858 O\n0.251205 0.237932 0.080394 O\n0.034215 0.761385 0.253476 O\n0.109199 0.237990 0.412699 O\n0.394212 0.238869 0.079920 O\n0.176823 0.761450 0.253744 O\n0.251111 0.239793 0.413213 O\n0.537047 0.237292 0.080456 O\n0.034222 0.760404 0.587127 O\n0.319856 0.761235 0.253703 O\n0.108635 0.239596 0.746206 O\n0.394187 0.239830 0.412970 O\n0.680002 0.239285 0.079795 O\n0.176807 0.761278 0.587160 O\n0.462855 0.760715 0.253539 O\n0.251044 0.241358 0.746099 O\n0.537033 0.241658 0.412325 O\n0.823002 0.238765 0.079631 O\n0.033658 0.762010 0.920634 O\n0.319049 0.762957 0.587346 O\n0.605810 0.762708 0.252878 O\n0.400037 0.229078 0.743061 O\n0.677237 0.229324 0.419624 O\n0.966034 0.238550 0.079590 O\n0.176692 0.761593 0.920525 O\n0.465632 0.741134 0.590224 O\n0.748645 0.761131 0.253414 O\n0.536866 0.240952 0.747237 O\n0.823930 0.237743 0.412237 O\n0.318928 0.762257 0.921096 O\n0.605991 0.759048 0.586096 O\n0.891652 0.762068 0.252940 O\n0.677225 0.258866 0.743109 O\n0.966165 0.238407 0.412808 O\n0.465620 0.770676 0.913709 O\n0.742820 0.770922 0.590272 O\n0.823809 0.237043 0.745987 O\n0.605824 0.758342 0.921008 O\n0.891813 0.758642 0.587234 O\n0.966050 0.238722 0.746173 O\n0.748670 0.760170 0.920363 O\n0.891746 0.760207 0.920120 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.005609823067639,
"density_atomic": 0.12015881727027804,
"volume": 699.0747904172146,
"volume_molar": 5.011817606738054,
"formula_full": "Li20 Co22 O42",
"formula_reduced": "Li10Co11O21",
"formula_anonymous": "A10B11C21",
"energy": -545.47747693,
"energy_per_atom": -6.493779487261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.58747693,
"band_gap": 0.5341000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.011000Z",
"spacegroup": 2
},
{
"id": "mp-1179365",
"created_at": "2022-09-04T14:46:16.938556Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.242470 0.000000 0.000000\n-0.062179 6.305431 0.000000\n-0.343985 -0.424767 11.418198\nSr H O\n2 32 20\ndirect\n0.027067 0.008003 0.501129 Sr\n0.993179 0.994581 0.014118 Sr\n0.573235 0.986646 0.625701 H\n0.648916 0.749304 0.612874 H\n0.303222 0.177680 0.713947 H\n0.419449 0.296863 0.609256 H\n0.759475 0.402780 0.617835 H\n0.001925 0.475584 0.633181 H\n0.206539 0.749375 0.719276 H\n0.312158 0.627182 0.610658 H\n0.563377 0.050667 0.152931 H\n0.610149 0.282795 0.109026 H\n0.271403 0.801432 0.221666 H\n0.388276 0.720813 0.108143 H\n0.805195 0.740921 0.225054 H\n0.721993 0.616269 0.108810 H\n0.041641 0.447998 0.146515 H\n0.275436 0.393153 0.103146 H\n0.289909 0.178694 0.292156 H\n0.420302 0.282623 0.400015 H\n0.643945 0.718865 0.397903 H\n0.594138 0.950736 0.354758 H\n0.072817 0.564195 0.354202 H\n0.310293 0.618612 0.397809 H\n0.827092 0.262578 0.286913 H\n0.749998 0.387429 0.399902 H\n0.402180 0.934964 0.867549 H\n0.363428 0.693398 0.894931 H\n0.598906 0.258901 0.888947 H\n0.696084 0.079275 0.798510 H\n0.055372 0.314581 0.793518 H\n0.268493 0.361449 0.882612 H\n0.926758 0.598715 0.843595 H\n0.697227 0.605334 0.900188 H\n0.530411 0.508033 0.574637 O\n0.494484 0.493359 0.059382 O\n0.531098 0.504225 0.443920 O\n0.481659 0.482247 0.928748 O\n0.704715 0.898519 0.626697 O\n0.353642 0.154459 0.633244 O\n0.907237 0.348224 0.640094 O\n0.173035 0.695022 0.637691 O\n0.681251 0.154877 0.145162 O\n0.324665 0.852412 0.146661 O\n0.854001 0.684272 0.148008 O\n0.140565 0.327378 0.135476 O\n0.352001 0.142762 0.368823 O\n0.711562 0.846942 0.360881 O\n0.174186 0.685417 0.365694 O\n0.880240 0.316645 0.365019 O\n0.286507 0.827014 0.868976 O\n0.663383 0.112195 0.880352 O\n0.154686 0.253920 0.851428 O\n0.833900 0.690027 0.888856 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9488930026419904,
"density_atomic": 0.12015032464720511,
"volume": 449.4369878613235,
"volume_molar": 5.012171858613521,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.24050013,
"energy_per_atom": -5.282231483888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.50050013,
"band_gap": 3.9505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.878000Z",
"spacegroup": 1
},
{
"id": "mp-755346",
"created_at": "2022-09-04T14:42:28.249744Z",
"structure_string": "Li10 B2 O8\n1.0\n4.574808 0.000000 0.000000\n0.000000 5.974884 0.000000\n0.000000 0.000000 6.090521\nLi B O\n10 2 8\ndirect\n0.258102 0.760120 0.801986 Li\n0.258102 0.239880 0.801986 Li\n0.822234 0.500000 0.000000 Li\n0.258102 0.760120 0.198014 Li\n0.258102 0.239880 0.198014 Li\n0.741898 0.739880 0.301986 Li\n0.741898 0.260120 0.301986 Li\n0.177766 0.000000 0.500000 Li\n0.741898 0.739880 0.698014 Li\n0.741898 0.260120 0.698014 Li\n0.779290 0.000000 0.000000 B\n0.220710 0.500000 0.500000 B\n0.966793 0.000000 0.791707 O\n0.595162 0.787275 0.000000 O\n0.595162 0.212725 0.000000 O\n0.966793 0.000000 0.208293 O\n0.033207 0.500000 0.291707 O\n0.404838 0.712725 0.500000 O\n0.404838 0.287275 0.500000 O\n0.033207 0.500000 0.708293 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.1846926813847496,
"density_atomic": 0.12013600912751848,
"volume": 166.4779789610872,
"volume_molar": 5.012769113719929,
"formula_full": "Li10 B2 O8",
"formula_reduced": "Li5BO4",
"formula_anonymous": "AB4C5",
"energy": -119.11459621,
"energy_per_atom": -5.9557298105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.61859621,
"band_gap": 5.184900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.306000Z",
"spacegroup": 59
},
{
"id": "mp-1202701",
"created_at": "2022-09-04T14:42:57.717054Z",
"structure_string": "Co3 P2 H16 O16\n1.0\n6.698809 5.062092 0.000000\n-6.698809 5.062092 0.000000\n0.000000 1.211488 4.542875\nCo P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.609972 0.390028 0.000000 Co\n0.390028 0.609972 0.000000 Co\n0.313435 0.313435 0.615457 P\n0.686565 0.686565 0.384543 P\n0.958290 0.795757 0.633380 H\n0.795757 0.958290 0.633380 H\n0.041710 0.204243 0.366620 H\n0.204243 0.041710 0.366620 H\n0.948228 0.685642 0.944136 H\n0.685642 0.948228 0.944136 H\n0.051772 0.314358 0.055864 H\n0.314358 0.051772 0.055864 H\n0.827287 0.438902 0.524065 H\n0.438902 0.827287 0.524065 H\n0.172713 0.561098 0.475935 H\n0.561098 0.172713 0.475935 H\n0.824567 0.264086 0.720474 H\n0.264086 0.824567 0.720474 H\n0.175433 0.735914 0.279526 H\n0.735914 0.175433 0.279526 H\n0.156416 0.156416 0.619347 O\n0.843584 0.843584 0.380653 O\n0.394125 0.394125 0.287125 O\n0.605875 0.605875 0.712875 O\n0.243770 0.439653 0.768383 O\n0.439653 0.243770 0.768383 O\n0.756230 0.560347 0.231617 O\n0.560347 0.756230 0.231617 O\n0.021351 0.788089 0.797457 O\n0.788089 0.021351 0.797457 O\n0.978649 0.211911 0.202543 O\n0.211911 0.978649 0.202543 O\n0.829746 0.382504 0.724678 O\n0.382504 0.829746 0.724678 O\n0.170254 0.617496 0.275322 O\n0.617496 0.170254 0.275322 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.7533818921672597,
"density_atomic": 0.12009178837670155,
"volume": 308.0976684595547,
"volume_molar": 5.0146149386250025,
"formula_full": "Co3 P2 H16 O16",
"formula_reduced": "Co3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -223.74155495,
"energy_per_atom": -6.047069052702702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.83555495,
"band_gap": 2.3677,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9913885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.752000Z",
"spacegroup": 12
},
{
"id": "mp-15722",
"created_at": "2022-09-04T14:40:04.819755Z",
"structure_string": "Fe2 B4 Mo1\n1.0\n-1.493558 1.549257 6.298433\n1.493558 -1.549257 6.298433\n1.493558 1.549257 -6.298433\nFe B Mo\n2 4 1\ndirect\n0.815840 0.815840 0.000000 Fe\n0.184160 0.184160 0.000000 Fe\n0.425704 0.925704 0.500000 B\n0.574296 0.074296 0.500000 B\n0.347519 0.347519 0.000000 B\n0.652481 0.652481 0.000000 B\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Fe",
"B",
"Mo"
],
"chemical_system": "B-Fe-Mo",
"density": 7.146060473778043,
"density_atomic": 0.12007704045538733,
"volume": 58.295907139722814,
"volume_molar": 5.015230836104282,
"formula_full": "Fe2 B4 Mo1",
"formula_reduced": "Fe2B4Mo",
"formula_anonymous": "AB2C4",
"energy": -57.23370027,
"energy_per_atom": -8.176242895714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.23370027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4416267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.614000Z",
"spacegroup": 71
},
{
"id": "mp-721180",
"created_at": "2022-09-04T14:43:06.058054Z",
"structure_string": "U4 H56 N16 O32\n1.0\n6.503606 0.000000 0.000000\n0.000000 11.117102 0.000000\n0.000000 0.000000 12.440449\nU H N O\n4 56 16 32\ndirect\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.242595 0.651609 0.258290 H\n0.757405 0.151609 0.241710 H\n0.257405 0.348391 0.758290 H\n0.742595 0.848391 0.741710 H\n0.757405 0.348391 0.741710 H\n0.242595 0.848391 0.758290 H\n0.742595 0.651609 0.241710 H\n0.257405 0.151609 0.258290 H\n0.361130 0.719987 0.159981 H\n0.638870 0.219987 0.340019 H\n0.138870 0.280013 0.659981 H\n0.861130 0.780013 0.840019 H\n0.638870 0.280013 0.840019 H\n0.361130 0.780013 0.659981 H\n0.861130 0.719987 0.340019 H\n0.138870 0.219987 0.159981 H\n0.533963 0.748064 0.893655 H\n0.466037 0.248064 0.606345 H\n0.966037 0.251936 0.393655 H\n0.033963 0.751936 0.106345 H\n0.466037 0.251936 0.106345 H\n0.533963 0.751936 0.393655 H\n0.033963 0.748064 0.606345 H\n0.966037 0.248064 0.893655 H\n0.294353 0.750859 0.952825 H\n0.705647 0.250859 0.547175 H\n0.205647 0.249141 0.452825 H\n0.794353 0.749141 0.047175 H\n0.705647 0.249141 0.047175 H\n0.294353 0.749141 0.452825 H\n0.794353 0.750859 0.547175 H\n0.205647 0.250859 0.952825 H\n0.817282 0.359029 0.216556 H\n0.182718 0.859029 0.283444 H\n0.682718 0.640971 0.716556 H\n0.317282 0.140971 0.783444 H\n0.182718 0.640971 0.783444 H\n0.817282 0.140971 0.716556 H\n0.317282 0.359029 0.283444 H\n0.682718 0.859029 0.216556 H\n0.972193 0.481497 0.237823 H\n0.027807 0.981497 0.262177 H\n0.527807 0.518503 0.737823 H\n0.472193 0.018503 0.762177 H\n0.027807 0.518503 0.762177 H\n0.972193 0.018503 0.737823 H\n0.472193 0.481497 0.262177 H\n0.527807 0.981497 0.237823 H\n0.943234 0.432133 0.113198 H\n0.056766 0.932133 0.386802 H\n0.556766 0.567867 0.613198 H\n0.443234 0.067867 0.886802 H\n0.056766 0.567867 0.886802 H\n0.943234 0.067867 0.613198 H\n0.443234 0.432133 0.386802 H\n0.556766 0.932133 0.113198 H\n0.436737 0.707692 0.948384 N\n0.563263 0.207692 0.551616 N\n0.063263 0.292308 0.448384 N\n0.936737 0.792308 0.051616 N\n0.563263 0.292308 0.051616 N\n0.436737 0.792308 0.448384 N\n0.936737 0.707692 0.551616 N\n0.063263 0.207692 0.948384 N\n0.864401 0.442867 0.185284 N\n0.135599 0.942867 0.314716 N\n0.635599 0.557133 0.685284 N\n0.364401 0.057133 0.814716 N\n0.135599 0.557133 0.814716 N\n0.864401 0.057133 0.685284 N\n0.364401 0.442867 0.314716 N\n0.635599 0.942867 0.185284 N\n0.249596 0.493909 0.070480 O\n0.750404 0.993909 0.429520 O\n0.250404 0.506091 0.570480 O\n0.749596 0.006091 0.929520 O\n0.750404 0.506091 0.929520 O\n0.249596 0.006091 0.570480 O\n0.749596 0.493909 0.429520 O\n0.250404 0.993909 0.070480 O\n0.529922 0.701727 0.050995 O\n0.470078 0.201727 0.449005 O\n0.970078 0.298273 0.550995 O\n0.029922 0.798273 0.949005 O\n0.470078 0.298273 0.949005 O\n0.529922 0.798273 0.550995 O\n0.029922 0.701727 0.449005 O\n0.970078 0.201727 0.050995 O\n0.691175 0.518948 0.171869 O\n0.308825 0.018948 0.328131 O\n0.808825 0.481052 0.671869 O\n0.191175 0.981052 0.828131 O\n0.308825 0.481052 0.828131 O\n0.691175 0.981052 0.671869 O\n0.191175 0.518948 0.328131 O\n0.808825 0.018948 0.171869 O\n0.263636 0.730865 0.221873 O\n0.736364 0.230865 0.278127 O\n0.236364 0.269135 0.721873 O\n0.763636 0.769135 0.778127 O\n0.736364 0.269135 0.778127 O\n0.263636 0.769135 0.721873 O\n0.763636 0.730865 0.278127 O\n0.236364 0.230865 0.221873 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"U",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-U",
"density": 3.220884233677023,
"density_atomic": 0.12007203934684466,
"volume": 899.4600290582814,
"volume_molar": 5.0154397249839455,
"formula_full": "U4 H56 N16 O32",
"formula_reduced": "UH14(NO2)4",
"formula_anonymous": "AB4C8D14",
"energy": -645.49153286,
"energy_per_atom": -5.976773452407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -617.73153286,
"band_gap": 2.2385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.793000Z",
"spacegroup": 61
},
{
"id": "mp-761602",
"created_at": "2022-09-04T14:48:16.517151Z",
"structure_string": "Li3 Fe1 Co2 O6\n1.0\n1.421277 6.296530 0.000000\n-1.421277 6.296530 0.000000\n0.000000 1.395729 5.584320\nLi Fe Co O\n3 1 2 6\ndirect\n0.669630 0.669630 0.663076 Li\n0.000000 0.000000 0.000000 Li\n0.330370 0.330370 0.336924 Li\n0.000000 0.000000 0.500000 Fe\n0.667518 0.667518 0.164693 Co\n0.332482 0.332482 0.835307 Co\n0.161264 0.161264 0.396720 O\n0.491637 0.491637 0.737008 O\n0.825335 0.825335 0.066595 O\n0.508363 0.508363 0.262992 O\n0.838736 0.838736 0.603280 O\n0.174665 0.174665 0.933405 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.826818459952679,
"density_atomic": 0.1200607214079306,
"volume": 99.9494244185621,
"volume_molar": 5.01591252274635,
"formula_full": "Li3 Fe1 Co2 O6",
"formula_reduced": "Li3Fe(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -79.49732066,
"energy_per_atom": -6.624776721666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.84332066,
"band_gap": 0.2848999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.986000Z",
"spacegroup": 12
},
{
"id": "mp-759189",
"created_at": "2022-09-04T14:47:13.783986Z",
"structure_string": "Mn2 Al4 P4 H36 O36\n1.0\n7.073456 0.000000 0.000000\n-3.507780 9.636581 0.000000\n-0.027534 -3.478597 10.020629\nMn Al P H O\n2 4 4 36 36\ndirect\n0.630262 0.269528 0.510457 Mn\n0.369738 0.730472 0.489543 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.259118 0.748356 0.996265 Al\n0.740882 0.251644 0.003735 Al\n0.433269 0.092245 0.181456 P\n0.865420 0.461093 0.827702 P\n0.134580 0.538907 0.172298 P\n0.566731 0.907755 0.818544 P\n0.295396 0.035791 0.855146 H\n0.104189 0.056315 0.784060 H\n0.365088 0.049637 0.608528 H\n0.812982 0.010158 0.664907 H\n0.557701 0.149237 0.716296 H\n0.347805 0.348299 0.744252 H\n0.926559 0.178452 0.742021 H\n0.222902 0.445493 0.828683 H\n0.899161 0.126575 0.532983 H\n0.172392 0.230903 0.260080 H\n0.292179 0.329901 0.475895 H\n0.080317 0.258722 0.022044 H\n0.146383 0.385099 0.329920 H\n0.938296 0.183345 0.404997 H\n0.088117 0.530247 0.614029 H\n0.402006 0.466660 0.600329 H\n0.418260 0.272938 0.044258 H\n0.270453 0.666545 0.707705 H\n0.729547 0.333455 0.292295 H\n0.581740 0.727062 0.955742 H\n0.597994 0.533340 0.399671 H\n0.911883 0.469753 0.385971 H\n0.061704 0.816655 0.595003 H\n0.853617 0.614901 0.670080 H\n0.919683 0.741278 0.977956 H\n0.707821 0.670099 0.524105 H\n0.827608 0.769097 0.739920 H\n0.100839 0.873425 0.467017 H\n0.777098 0.554507 0.171317 H\n0.073441 0.821548 0.257979 H\n0.652195 0.651701 0.255748 H\n0.442299 0.850763 0.283704 H\n0.187018 0.989842 0.335093 H\n0.634912 0.950363 0.391472 H\n0.895811 0.943685 0.215940 H\n0.704604 0.964209 0.144854 H\n0.147636 0.015494 0.848191 O\n0.566265 0.065901 0.883095 O\n0.477785 0.146033 0.639081 O\n0.945644 0.092633 0.675596 O\n0.423219 0.124222 0.332323 O\n0.308251 0.386609 0.833377 O\n0.249650 0.114001 0.118936 O\n0.139430 0.291642 0.343434 O\n0.830920 0.135638 0.454626 O\n0.825288 0.310063 0.847681 O\n0.091414 0.560099 0.876206 O\n0.387725 0.363690 0.560287 O\n0.634561 0.200838 0.158087 O\n0.728423 0.539402 0.905190 O\n0.471766 0.673636 0.996979 O\n0.832813 0.439478 0.676505 O\n0.228828 0.593301 0.613632 O\n0.047722 0.825001 0.992712 O\n0.952278 0.174999 0.007288 O\n0.771172 0.406699 0.386368 O\n0.167187 0.560522 0.323495 O\n0.528234 0.326364 0.003021 O\n0.271577 0.460598 0.094810 O\n0.365439 0.799162 0.841913 O\n0.612275 0.636310 0.439713 O\n0.908586 0.439901 0.123794 O\n0.174712 0.689937 0.152319 O\n0.169080 0.864362 0.545374 O\n0.860570 0.708358 0.656566 O\n0.750350 0.885999 0.881064 O\n0.691749 0.613391 0.166623 O\n0.576781 0.875778 0.667677 O\n0.054356 0.907367 0.324404 O\n0.522215 0.853967 0.360919 O\n0.433735 0.934099 0.116905 O\n0.852364 0.984506 0.151809 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.319158036422119,
"density_atomic": 0.12005057279365662,
"volume": 683.0454706862741,
"volume_molar": 5.016336548723411,
"formula_full": "Mn2 Al4 P4 H36 O36",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -506.1072258399999,
"energy_per_atom": -6.172039339512194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.03922584,
"band_gap": 3.7756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0021479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.183000Z",
"spacegroup": 2
}
]
}