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_theoretical&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=52",
"results": [
{
"id": "mp-1661801",
"created_at": "2022-09-04T14:46:37.704074Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n-0.015825 -3.234331 5.285194\n2.083574 -2.812636 -5.398735\n8.582820 5.859941 -0.033918\nLi Mn O F\n3 8 4 12\ndirect\n0.999925 0.999981 0.999988 Li\n0.614093 0.802603 0.421794 Li\n0.385762 0.197365 0.578252 Li\n0.500075 0.499981 0.999978 Mn\n0.000172 0.499999 0.999844 Mn\n0.001861 0.259425 0.245546 Mn\n0.998492 0.740664 0.754549 Mn\n0.011266 0.752646 0.275186 Mn\n0.988707 0.247607 0.724800 Mn\n0.503302 0.256438 0.248945 Mn\n0.496693 0.743547 0.750944 Mn\n0.249730 0.360335 0.107902 O\n0.750300 0.639578 0.892203 O\n0.758526 0.417908 0.128373 O\n0.241820 0.582033 0.871694 O\n0.739257 0.112650 0.358810 F\n0.260647 0.887372 0.641170 F\n0.247278 0.122982 0.376765 F\n0.752696 0.876992 0.623268 F\n0.231199 0.888157 0.134440 F\n0.796826 0.903126 0.134523 F\n0.768697 0.111837 0.865574 F\n0.203008 0.096840 0.865489 F\n0.732097 0.609932 0.371732 F\n0.245392 0.604316 0.364321 F\n0.267811 0.390014 0.628240 F\n0.754370 0.395671 0.635671 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6607235656752617,
"density_atomic": 0.079120166501727,
"volume": 341.2530735689321,
"volume_molar": 7.611385347462019,
"formula_full": "Li3 Mn8 O4 F12",
"formula_reduced": "Li3Mn8(OF3)4",
"formula_anonymous": "A3B4C8D12",
"energy": -194.03406544,
"energy_per_atom": -7.186446868148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.39806544,
"band_gap": 0.7559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.801000Z",
"spacegroup": 2
},
{
"id": "mp-1226770",
"created_at": "2022-09-04T14:46:37.706034Z",
"structure_string": "Cd1 In4 Te1 As4\n1.0\n-2.072862 2.072862 14.457976\n2.072862 -2.072862 14.457976\n2.072862 2.072862 -14.457976\nCd In Te As\n1 4 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.393659 0.393659 0.000000 In\n0.801030 0.801030 0.000000 In\n0.198970 0.198970 0.000000 In\n0.606341 0.606341 0.000000 In\n0.500000 0.500000 0.000000 Te\n0.898083 0.898083 0.000000 As\n0.296703 0.296703 0.000000 As\n0.703297 0.703297 0.000000 As\n0.101917 0.101917 0.000000 As\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"In",
"Te",
"As"
],
"chemical_system": "As-Cd-In-Te",
"density": 6.6756415918833545,
"density_atomic": 0.040243127911150096,
"volume": 248.48963087755703,
"volume_molar": 14.964395345450908,
"formula_full": "Cd1 In4 Te1 As4",
"formula_reduced": "CdIn4TeAs4",
"formula_anonymous": "ABC4D4",
"energy": -34.38664788,
"energy_per_atom": -3.4386647879999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.96464788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.356000Z",
"spacegroup": 139
},
{
"id": "mp-759011",
"created_at": "2022-09-04T14:46:37.709683Z",
"structure_string": "Li5 Ni3 O5 F3\n1.0\n0.041378 4.466563 4.009311\n4.082959 -0.006328 4.057555\n4.013149 4.446945 0.062444\nLi Ni O F\n5 3 5 3\ndirect\n0.501069 0.000316 0.000582 Li\n0.996552 0.005846 0.006561 Li\n0.997800 0.485750 0.014433 Li\n0.990318 0.010199 0.489535 Li\n0.508640 0.492332 0.495407 Li\n0.506503 0.005628 0.494903 Ni\n0.519184 0.484839 0.015233 Ni\n0.000149 0.500929 0.498884 Ni\n0.747959 0.254312 0.245946 O\n0.261940 0.258989 0.274473 O\n0.758632 0.285064 0.744255 O\n0.243028 0.715631 0.253923 O\n0.734892 0.741458 0.724615 O\n0.278591 0.223293 0.788106 F\n0.722826 0.776186 0.213636 F\n0.231917 0.759231 0.739509 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.017549196212231,
"density_atomic": 0.11130911260051406,
"volume": 143.74384653863558,
"volume_molar": 5.41028548274689,
"formula_full": "Li5 Ni3 O5 F3",
"formula_reduced": "Li5Ni3O5F3",
"formula_anonymous": "A3B3C5D5",
"energy": -89.08185609,
"energy_per_atom": -5.567616005625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.63785609,
"band_gap": 0.4051999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.830000Z",
"spacegroup": 1
},
{
"id": "mp-754531",
"created_at": "2022-09-04T14:46:37.711091Z",
"structure_string": "Al8 O12\n1.0\n8.370932 0.000000 0.000000\n0.000000 5.379876 0.000000\n0.000000 2.600348 4.827543\nAl O\n8 12\ndirect\n0.457489 0.051774 0.732647 Al\n0.042511 0.051774 0.232647 Al\n0.156340 0.464216 0.740372 Al\n0.656340 0.535784 0.759628 Al\n0.343660 0.464216 0.240372 Al\n0.843660 0.535784 0.259628 Al\n0.957489 0.948226 0.767353 Al\n0.542511 0.948226 0.267353 Al\n0.391190 0.824540 0.105661 O\n0.794734 0.681013 0.900342 O\n0.108810 0.824540 0.605661 O\n0.019124 0.750319 0.171208 O\n0.519124 0.249681 0.328792 O\n0.705266 0.681013 0.400342 O\n0.294734 0.318987 0.599658 O\n0.480876 0.750319 0.671208 O\n0.980876 0.249681 0.828792 O\n0.891190 0.175460 0.394339 O\n0.205266 0.318987 0.099658 O\n0.608810 0.175460 0.894339 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1151009489200985,
"density_atomic": 0.09199363188483733,
"volume": 217.40635292057058,
"volume_molar": 6.546258297029566,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.3420705,
"energy_per_atom": -7.817103525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.0980705,
"band_gap": 4.369999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.006000Z",
"spacegroup": 14
},
{
"id": "mp-1212220",
"created_at": "2022-09-04T14:46:37.733502Z",
"structure_string": "La2 P6 H6 W2 O18\n1.0\n7.539223 0.363130 -1.091538\n-2.527715 8.252870 -3.803003\n0.008543 -1.403643 8.472329\nLa P H W O\n2 6 6 2 18\ndirect\n0.294792 0.636414 0.135598 La\n0.705194 0.363523 0.864364 La\n0.151884 0.259220 0.713415 P\n0.848132 0.740747 0.286536 P\n0.526641 0.119494 0.316179 P\n0.473379 0.880481 0.683742 P\n0.008528 0.305536 0.199090 P\n0.991426 0.694508 0.801000 P\n0.071034 0.457893 0.390200 H\n0.928939 0.542134 0.609904 H\n0.696131 0.131864 0.257112 H\n0.303890 0.868453 0.742903 H\n0.132609 0.225163 0.530238 H\n0.867481 0.774776 0.469724 H\n0.766607 0.917989 0.069467 W\n0.233323 0.082078 0.930667 W\n0.824452 0.295147 0.092711 O\n0.175486 0.704926 0.907424 O\n0.170952 0.322943 0.111926 O\n0.828989 0.677139 0.888119 O\n0.997565 0.144963 0.209723 O\n0.002457 0.855049 0.790260 O\n0.403841 0.157167 0.193331 O\n0.596028 0.842918 0.806815 O\n0.592626 0.267169 0.529736 O\n0.407226 0.732723 0.470310 O\n0.990218 0.645242 0.196043 O\n0.009735 0.354578 0.803787 O\n0.125667 0.081871 0.688374 O\n0.874467 0.918037 0.311604 O\n0.648753 0.614533 0.153466 O\n0.351235 0.385438 0.846541 O\n0.461967 0.932818 0.261701 O\n0.538348 0.067064 0.737988 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"La",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-La-O-P-W",
"density": 3.806923371762324,
"density_atomic": 0.06926414621922729,
"volume": 490.87445461879986,
"volume_molar": 8.69445606236072,
"formula_full": "La2 P6 H6 W2 O18",
"formula_reduced": "LaP3H3WO9",
"formula_anonymous": "ABC3D3E9",
"energy": -251.8496843,
"energy_per_atom": -7.407343655882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.5336843,
"band_gap": 3.3974,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.893000Z",
"spacegroup": 2
},
{
"id": "mp-1110921",
"created_at": "2022-09-04T14:46:38.397391Z",
"structure_string": "K2 Ag1 Bi1 Br6\n1.0\n0.000000 5.686657 5.686657\n5.686657 0.000000 5.686657\n5.686657 5.686657 0.000000\nK Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.748040 0.251960 0.251960 Br\n0.251960 0.251960 0.748040 Br\n0.251960 0.748040 0.748040 Br\n0.251960 0.748040 0.251960 Br\n0.748040 0.251960 0.748040 Br\n0.748040 0.748040 0.251960 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br-K",
"density": 3.948139760156324,
"density_atomic": 0.02718935484981128,
"volume": 367.79099964813656,
"volume_molar": 22.148891701421885,
"formula_full": "K2 Ag1 Bi1 Br6",
"formula_reduced": "K2AgBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.49838164,
"energy_per_atom": -3.249838164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.29438164,
"band_gap": 1.5765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.787000Z",
"spacegroup": 225
},
{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
"energy_per_atom": -7.101863095337838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-1023295",
"created_at": "2022-09-04T14:46:37.693506Z",
"structure_string": "Na2 Mg12 Al2\n1.0\n5.113317 0.000000 0.000000\n0.000000 6.390998 0.000000\n0.000000 0.000000 11.163324\nNa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.166941 Na\n0.500000 0.000000 0.666941 Na\n0.500000 0.252014 0.416673 Mg\n0.500000 0.747986 0.416673 Mg\n0.000000 0.755454 0.083930 Mg\n0.000000 0.244546 0.083930 Mg\n0.000000 0.000000 0.331467 Mg\n0.000000 0.500000 0.335135 Mg\n0.500000 0.752014 0.916673 Mg\n0.500000 0.247986 0.916673 Mg\n0.000000 0.255454 0.583930 Mg\n0.000000 0.744546 0.583930 Mg\n0.000000 0.500000 0.831467 Mg\n0.000000 0.000000 0.835135 Mg\n0.500000 0.000000 0.165245 Al\n0.500000 0.500000 0.665245 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Na",
"density": 1.782500878364469,
"density_atomic": 0.04385862919617624,
"volume": 364.8084833758311,
"volume_molar": 13.73080023332109,
"formula_full": "Na2 Mg12 Al2",
"formula_reduced": "NaMg6Al",
"formula_anonymous": "ABC6",
"energy": -28.2598697,
"energy_per_atom": -1.76624185625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.2598697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.822000Z",
"spacegroup": 38
},
{
"id": "mp-1186735",
"created_at": "2022-09-04T14:46:36.500605Z",
"structure_string": "Pr3 Y1\n1.0\n-2.603793 2.603793 5.224988\n2.603793 -2.603793 5.224988\n2.603793 2.603793 -5.224988\nPr Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Y"
],
"chemical_system": "Pr-Y",
"density": 5.995782660403158,
"density_atomic": 0.028229409415414505,
"volume": 141.69619849772073,
"volume_molar": 21.332861312754368,
"formula_full": "Pr3 Y1",
"formula_reduced": "Pr3Y",
"formula_anonymous": "AB3",
"energy": -20.74885854,
"energy_per_atom": -5.187214635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.74885854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.959000Z",
"spacegroup": 139
},
{
"id": "mp-1337917",
"created_at": "2022-09-04T14:46:38.484750Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n9.222744 0.000000 0.000000\n-4.370379 9.029190 0.000000\n-0.885394 -5.238644 22.488253\nLi Si H C N\n4 12 108 36 8\ndirect\n0.895681 0.973826 0.975079 Li\n0.104319 0.026174 0.024921 Li\n0.024456 0.398257 0.494898 Li\n0.975544 0.601743 0.505102 Li\n0.310535 0.236305 0.907614 Si\n0.689465 0.763695 0.092386 Si\n0.963086 0.997828 0.842087 Si\n0.036914 0.002172 0.157913 Si\n0.116370 0.811415 0.896827 Si\n0.883630 0.188585 0.103173 Si\n0.299044 0.756903 0.409204 Si\n0.700956 0.243097 0.590796 Si\n0.927405 0.457950 0.358839 Si\n0.072595 0.542050 0.641161 Si\n0.202484 0.370510 0.379065 Si\n0.797516 0.629490 0.620935 Si\n0.443776 0.200349 0.989456 H\n0.556224 0.799651 0.010544 H\n0.513464 0.393680 0.963291 H\n0.486536 0.606320 0.036709 H\n0.317602 0.290296 0.012469 H\n0.682398 0.709704 0.987531 H\n0.243221 0.400829 0.839168 H\n0.756779 0.599171 0.160832 H\n0.209614 0.431889 0.913846 H\n0.790386 0.568111 0.086154 H\n0.414381 0.508143 0.869512 H\n0.585619 0.491857 0.130488 H\n0.507818 0.140900 0.861789 H\n0.492182 0.859100 0.138211 H\n0.435648 0.210140 0.805791 H\n0.564352 0.789860 0.194209 H\n0.585947 0.337042 0.839754 H\n0.414053 0.662958 0.160246 H\n0.735796 0.025234 0.909595 H\n0.264204 0.974766 0.090405 H\n0.918125 0.202192 0.886639 H\n0.081875 0.797808 0.113361 H\n0.788605 0.123910 0.836948 H\n0.211395 0.876090 0.163052 H\n0.039846 0.132637 0.739333 H\n0.960154 0.867363 0.260667 H\n0.196283 0.231193 0.777472 H\n0.803717 0.768807 0.222528 H\n0.185085 0.066374 0.750197 H\n0.814915 0.933626 0.249803 H\n0.753486 0.852695 0.788470 H\n0.246514 0.147305 0.211530 H\n0.870297 0.755447 0.799490 H\n0.129703 0.244553 0.200510 H\n0.714110 0.745873 0.859137 H\n0.285890 0.254127 0.140863 H\n0.346479 0.933410 0.949364 H\n0.653521 0.066590 0.050636 H\n0.162215 0.796569 0.999736 H\n0.837785 0.203431 0.000264 H\n0.283310 0.737457 0.950427 H\n0.716690 0.262543 0.049573 H\n0.362568 0.925615 0.810568 H\n0.637432 0.074385 0.189432 H\n0.277479 0.725943 0.825910 H\n0.722521 0.274057 0.174090 H\n0.180855 0.810223 0.786762 H\n0.819145 0.189777 0.213238 H\n0.864818 0.595106 0.960760 H\n0.135182 0.404894 0.039240 H\n0.851699 0.595147 0.884956 H\n0.148301 0.404853 0.115044 H\n0.987604 0.536465 0.911587 H\n0.012396 0.463535 0.088413 H\n0.559545 0.722441 0.389360 H\n0.440455 0.277559 0.610640 H\n0.599315 0.903536 0.405694 H\n0.400685 0.096464 0.594306 H\n0.508213 0.746385 0.463975 H\n0.491787 0.253615 0.536025 H\n0.147722 0.900299 0.448107 H\n0.852278 0.099701 0.551893 H\n0.222051 0.838287 0.505995 H\n0.777949 0.161713 0.494005 H\n0.360342 0.993041 0.450244 H\n0.639658 0.006959 0.549756 H\n0.222505 0.852581 0.321064 H\n0.777495 0.147419 0.678936 H\n0.434170 0.960421 0.322077 H\n0.565830 0.039579 0.677923 H\n0.368496 0.785256 0.296917 H\n0.631504 0.214744 0.703083 H\n0.677092 0.226879 0.415309 H\n0.322908 0.773121 0.584691 H\n0.660844 0.278407 0.342377 H\n0.339156 0.721593 0.657623 H\n0.777064 0.180251 0.353081 H\n0.222936 0.819749 0.646919 H\n0.935887 0.699549 0.385344 H\n0.064113 0.300451 0.614656 H\n0.757150 0.588857 0.358787 H\n0.242850 0.411143 0.641213 H\n0.766540 0.539784 0.432732 H\n0.233460 0.460216 0.567268 H\n0.111860 0.634098 0.264713 H\n0.888140 0.365902 0.735287 H\n0.059290 0.444592 0.256542 H\n0.940710 0.555408 0.743458 H\n0.911538 0.512558 0.254604 H\n0.088462 0.487442 0.745396 H\n0.459233 0.413086 0.309121 H\n0.540767 0.586914 0.690879 H\n0.346158 0.484269 0.272970 H\n0.653842 0.515731 0.727030 H\n0.467126 0.589154 0.321037 H\n0.532874 0.410846 0.678963 H\n0.162709 0.129759 0.348979 H\n0.837291 0.870241 0.651021 H\n0.976327 0.104915 0.396492 H\n0.023673 0.895085 0.603508 H\n0.027418 0.184730 0.320144 H\n0.972582 0.815270 0.679856 H\n0.185108 0.257698 0.482762 H\n0.814892 0.742302 0.517238 H\n0.364092 0.285341 0.431554 H\n0.635908 0.714659 0.568446 H\n0.356637 0.441891 0.460744 H\n0.643363 0.558110 0.539256 H\n0.403464 0.282986 0.974837 C\n0.596536 0.717014 0.025163 C\n0.291325 0.409537 0.879705 C\n0.708675 0.590463 0.120295 C\n0.473504 0.228369 0.848163 C\n0.526496 0.771631 0.151837 C\n0.841371 0.096519 0.872538 C\n0.158629 0.903481 0.127462 C\n0.111210 0.118661 0.770870 C\n0.888790 0.881339 0.229130 C\n0.812336 0.820052 0.820730 C\n0.187664 0.179948 0.179270 C\n0.239011 0.822824 0.954662 C\n0.760989 0.177176 0.045338 C\n0.246501 0.820309 0.822882 C\n0.753499 0.179691 0.177118 C\n0.936314 0.617386 0.915060 C\n0.063686 0.382614 0.084940 C\n0.510388 0.783111 0.417765 C\n0.489612 0.216889 0.582235 C\n0.250778 0.882277 0.458250 C\n0.749222 0.117723 0.541750 C\n0.332285 0.845033 0.329847 C\n0.667715 0.154967 0.670153 C\n0.745054 0.266610 0.368745 C\n0.254946 0.733390 0.631255 C\n0.840340 0.584448 0.386948 C\n0.159660 0.415552 0.613052 C\n0.011658 0.518414 0.276014 C\n0.988342 0.481586 0.723986 C\n0.385672 0.475266 0.314579 C\n0.614328 0.524734 0.685421 C\n0.078349 0.180410 0.359330 C\n0.921651 0.819590 0.640670 C\n0.283179 0.337416 0.445201 C\n0.716821 0.662584 0.554799 C\n0.129221 0.072199 0.935135 N\n0.870779 0.927801 0.064865 N\n0.051356 0.954359 0.898135 N\n0.948644 0.045641 0.101865 N\n0.132000 0.581512 0.435811 N\n0.868000 0.418488 0.564189 N\n0.075395 0.458138 0.399036 N\n0.924605 0.541862 0.600964 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9027531966918471,
"density_atomic": 0.08971077682437555,
"volume": 1872.6847090945298,
"volume_molar": 6.712839831706495,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
"formula_anonymous": "AB2C3D9E27",
"energy": -807.8386668300001,
"energy_per_atom": -4.808563493035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.95066683,
"band_gap": 0.6568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.803000Z",
"spacegroup": 2
},
{
"id": "mp-1226460",
"created_at": "2022-09-04T14:46:36.501791Z",
"structure_string": "Co6 P2 W4\n1.0\n2.380409 -4.122989 0.000000\n2.380409 4.122989 0.000000\n0.000000 0.000000 7.316912\nCo P W\n6 2 4\ndirect\n0.831531 0.168469 0.250000 Co\n0.831531 0.663062 0.250000 Co\n0.336938 0.168469 0.250000 Co\n0.168469 0.831531 0.750000 Co\n0.168469 0.336938 0.750000 Co\n0.663062 0.831531 0.750000 Co\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.333333 0.666667 0.434553 W\n0.666667 0.333333 0.565447 W\n0.666667 0.333333 0.934553 W\n0.333333 0.666667 0.065447 W\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"P",
"W"
],
"chemical_system": "Co-P-W",
"density": 13.306616062118318,
"density_atomic": 0.08355254035185526,
"volume": 143.6222040582581,
"volume_molar": 7.2076094091689455,
"formula_full": "Co6 P2 W4",
"formula_reduced": "Co3PW2",
"formula_anonymous": "AB2C3",
"energy": -108.57323499999998,
"energy_per_atom": -9.047769583333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.57323499999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.872000Z",
"spacegroup": 194
},
{
"id": "mp-771899",
"created_at": "2022-09-04T14:46:39.275385Z",
"structure_string": "Ni16 P8 O36\n1.0\n11.102690 0.000000 0.000000\n0.000000 6.494679 0.000000\n0.000000 2.528977 8.882220\nNi P O\n16 8 36\ndirect\n0.405172 0.937353 0.885323 Ni\n0.094828 0.937353 0.385323 Ni\n0.620965 0.770049 0.751634 Ni\n0.399081 0.820778 0.538593 Ni\n0.879035 0.770049 0.251634 Ni\n0.100919 0.820778 0.038593 Ni\n0.867422 0.545732 0.682345 Ni\n0.367422 0.454268 0.817655 Ni\n0.632578 0.545732 0.182345 Ni\n0.132578 0.454268 0.317655 Ni\n0.899081 0.179222 0.961407 Ni\n0.120965 0.229951 0.748366 Ni\n0.600919 0.179222 0.461407 Ni\n0.379035 0.229951 0.248366 Ni\n0.905172 0.062647 0.614677 Ni\n0.594828 0.062647 0.114677 Ni\n0.829279 0.705474 0.923829 P\n0.131691 0.755100 0.686248 P\n0.670721 0.705474 0.423829 P\n0.368309 0.755100 0.186248 P\n0.631691 0.244900 0.813752 P\n0.329279 0.294526 0.576171 P\n0.868309 0.244900 0.313752 P\n0.170721 0.294526 0.076171 P\n0.114833 0.892528 0.797586 O\n0.810345 0.834985 0.754109 O\n0.217707 0.862469 0.553805 O\n0.440290 0.745010 0.766443 O\n0.594590 0.836390 0.510755 O\n0.696803 0.668592 0.975490 O\n0.385167 0.892528 0.297586 O\n0.010237 0.757053 0.598278 O\n0.689655 0.834985 0.254109 O\n0.282293 0.862469 0.053805 O\n0.059710 0.745010 0.266443 O\n0.905410 0.836390 0.010755 O\n0.803197 0.668592 0.475490 O\n0.896418 0.504047 0.914505 O\n0.489763 0.757053 0.098278 O\n0.175367 0.529475 0.767348 O\n0.675367 0.470525 0.732652 O\n0.396418 0.495953 0.585495 O\n0.603582 0.504047 0.414505 O\n0.324633 0.529475 0.267348 O\n0.824633 0.470525 0.232652 O\n0.510237 0.242947 0.901722 O\n0.103582 0.495953 0.085495 O\n0.196803 0.331408 0.524510 O\n0.094590 0.163610 0.989245 O\n0.940290 0.254990 0.733557 O\n0.717707 0.137531 0.946195 O\n0.310345 0.165015 0.745891 O\n0.989763 0.242947 0.401722 O\n0.614833 0.107472 0.702414 O\n0.303197 0.331408 0.024510 O\n0.405410 0.163610 0.489245 O\n0.559710 0.254990 0.233557 O\n0.782293 0.137531 0.446195 O\n0.189655 0.165015 0.245891 O\n0.885167 0.107472 0.202414 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.570463066212455,
"density_atomic": 0.09367933942592085,
"volume": 640.4827400330508,
"volume_molar": 6.428462024715865,
"formula_full": "Ni16 P8 O36",
"formula_reduced": "Ni4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -431.25772556,
"energy_per_atom": -7.187628759333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.86972556,
"band_gap": 2.8454,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.459000Z",
"spacegroup": 14
}
]
}