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{
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"results": [
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
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"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
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"formula_full": "Mg2 Cr3 Fe1 S8",
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{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.1212935857545964,
"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 8
},
{
"id": "jvasp-122019",
"created_at": "2022-09-04T14:38:53.796963Z",
"updated_at": "2022-09-04T14:38:53.796987Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.949621 0.000159 0.672496\n4.145593 2.704220 0.672496\n0.077156 0.022942 15.058077\nLi Mn Co O\n7 2 3 12\ndirect\n0.261700 0.261700 0.080899 Li\n0.745235 0.745235 0.256529 Li\n0.221366 0.221365 0.436856 Li\n0.747396 0.747395 0.579910 Li\n0.248134 0.248133 0.743903 Li\n0.757308 0.757307 0.908774 Li\n0.488831 0.488830 0.509618 Li\n0.009187 0.009185 0.995869 Mn\n0.513324 0.513325 0.164157 Mn\n-0.003089 -0.003091 0.666359 Co\n0.500962 0.500961 0.832381 Co\n0.982035 0.982035 0.351191 Co\n0.114603 0.114601 0.876212 O\n0.393367 0.393365 0.955059 O\n0.900672 0.900673 0.114325 O\n0.405620 0.405620 0.275076 O\n0.861350 0.861350 0.454444 O\n0.383353 0.383352 0.634505 O\n0.892259 0.892258 0.791825 O\n0.129599 0.129598 0.192952 O\n0.610322 0.610323 0.370286 O\n0.109421 0.109420 0.557767 O\n0.604327 0.604326 0.715502 O\n0.622728 0.622728 0.035608 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
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"density": 4.347477080395979,
"density_atomic": 0.11917313035271666,
"volume": 201.38767798552584,
"volume_molar": 5.053270600659958,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.6945141326149424,
"spacegroup": 8
},
{
"id": "jvasp-120751",
"created_at": "2022-09-04T14:38:53.813824Z",
"updated_at": "2022-09-04T14:38:53.813845Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 2.951144606198532,
"density_atomic": 0.08692507156504453,
"volume": 218.579055017316,
"volume_molar": 6.927967560537164,
"formula_full": "Li2 Ni1 P4 O12",
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{
"id": "jvasp-120579",
"created_at": "2022-09-04T14:38:53.445506Z",
"updated_at": "2022-09-04T14:38:53.445540Z",
"structure_string": "Li3 Ti2 Co3 O10\n1.0\n4.754034 0.072129 1.387256\n0.511324 4.737071 1.482039\n0.116684 0.055318 7.633571\nLi Ti Co O\n3 2 3 10\ndirect\n0.513918 0.780110 0.397431 Li\n-0.000001 0.500000 0.500000 Li\n0.486079 0.219890 0.602570 Li\n-0.001421 0.869759 0.695595 Ti\n0.001419 0.130241 0.304406 Ti\n0.500000 0.000000 0.000000 Co\n0.977955 0.296345 0.904872 Co\n0.022043 0.703655 0.095129 Co\n0.218673 0.331917 0.050992 O\n0.746300 0.209637 0.774570 O\n0.792989 0.472684 0.328328 O\n0.207009 0.527316 0.671673 O\n0.227493 0.960425 0.874229 O\n0.781324 0.668083 0.949009 O\n0.774742 0.885440 0.528495 O\n0.225256 0.114561 0.471506 O\n0.253698 0.790363 0.225431 O\n0.772505 0.039576 0.125772 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Co-Li-O-Ti",
"density": 4.414687096581272,
"density_atomic": 0.10555751418977469,
"volume": 170.5231516501897,
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"formula_full": "Li3 Ti2 Co3 O10",
"formula_reduced": "Li3Ti2Co3O10",
"formula_anonymous": "A2B3C3D10",
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"spacegroup": 2
},
{
"id": "jvasp-111775",
"created_at": "2022-09-04T14:38:53.977574Z",
"updated_at": "2022-09-04T14:38:53.977605Z",
"structure_string": "Ta8 Ti8 Co8 C4\n1.0\n7.032884 -0.007983 -4.029031\n-2.366255 6.622867 -4.029031\n0.005632 0.007983 8.105216\nTa Ti Co C\n8 8 8 4\ndirect\n0.309385 0.309385 0.000000 Ta\n0.690616 0.690616 0.000001 Ta\n0.559990 0.059991 0.119980 Ta\n0.940009 0.440010 0.880021 Ta\n0.940009 0.059991 0.500000 Ta\n0.559990 0.440010 0.500000 Ta\n0.936104 0.436104 0.500000 Ta\n0.563896 0.063896 0.500000 Ta\n0.684760 0.315240 0.000000 Ti\n0.315240 0.684761 0.000001 Ti\n0.684760 0.684761 0.369521 Ti\n0.315240 0.315240 0.630480 Ti\n0.624502 0.877568 0.746935 Ti\n0.130633 0.877568 0.253066 Ti\n0.122433 0.375498 0.253066 Ti\n0.122433 0.869367 0.746935 Ti\n0.914125 0.749290 0.835165 Co\n0.921039 0.085875 0.835164 Co\n0.250710 0.085875 0.164836 Co\n0.914124 0.078961 0.164836 Co\n0.333601 0.002830 0.669227 Co\n0.335626 0.666399 0.669228 Co\n0.997170 0.666399 0.330773 Co\n0.333602 0.664374 0.330773 Co\n0.128366 0.376796 0.751569 C\n0.623204 0.871635 0.248432 C\n0.625227 0.376797 0.248432 C\n0.623204 0.374773 0.751569 C\n",
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],
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"density": 10.328407067775645,
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"volume": 377.8232480258776,
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"formula_full": "Ta8 Ti8 Co8 C4",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.84848178233746,
"density_atomic": 0.050980018444256085,
"volume": 274.61739770275386,
"volume_molar": 11.812747315077745,
"formula_full": "Mg2 Ga2 Mo2 S8",
"formula_reduced": "MgGaMoS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 44
},
{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
"nsites": 22,
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"elements": [
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"Cl",
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],
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"density": 4.807409821440315,
"density_atomic": 0.06251008631658965,
"volume": 351.94320303092246,
"volume_molar": 9.633870491715788,
"formula_full": "Sr6 Fe4 Cl4 O8",
"formula_reduced": "Sr3Fe2(ClO2)2",
"formula_anonymous": "A2B2C3D4",
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"spacegroup": 139
},
{
"id": "jvasp-116856",
"created_at": "2022-09-04T14:38:49.921689Z",
"updated_at": "2022-09-04T14:38:49.921710Z",
"structure_string": "Li6 Mn3 V3 O12\n1.0\n4.872500 -0.001871 -1.530276\n-0.105468 5.841632 -0.871363\n0.015254 -0.007326 7.542456\nLi Mn V O\n6 3 3 12\ndirect\n0.002639 0.589065 0.839098 Li\n0.004588 0.758476 0.509370 Li\n-0.005175 0.084461 0.827326 Li\n0.997360 0.410934 0.160902 Li\n0.005174 0.915538 0.172675 Li\n0.995411 0.241523 0.490630 Li\n0.489647 0.321647 0.837686 Mn\n0.510352 0.678352 0.162314 Mn\n0.499999 0.500000 0.500000 Mn\n0.489047 0.157477 0.157005 V\n0.500000 -0.000000 0.500000 V\n0.510952 0.842522 0.842995 V\n0.285779 0.551897 0.680719 O\n0.738062 0.120538 0.995327 O\n0.749305 0.635572 0.008201 O\n0.741644 0.967705 0.341624 O\n0.714220 0.448102 0.319281 O\n0.743728 0.803064 0.671676 O\n0.712700 0.282468 0.657254 O\n0.250694 0.364427 0.991799 O\n0.261936 0.879461 0.004673 O\n0.287298 0.717531 0.342746 O\n0.256270 0.196935 0.328325 O\n0.258355 0.032294 0.658376 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.261995236314333,
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"volume": 214.7861897058741,
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"formula_full": "Li6 Mn3 V3 O12",
"formula_reduced": "Li2MnVO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 2
},
{
"id": "jvasp-116767",
"created_at": "2022-09-04T14:38:50.398427Z",
"updated_at": "2022-09-04T14:38:50.398456Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n5.613820 -0.086445 -1.197528\n-0.518882 5.897410 -1.668871\n0.113282 -0.194800 6.598385\nLi Nb V O\n6 2 4 12\ndirect\n0.831218 0.840632 0.321835 Li\n0.335451 0.826033 0.344834 Li\n0.003066 0.490587 0.001007 Li\n0.494494 0.520657 0.985958 Li\n0.163601 0.176080 0.665660 Li\n0.672170 0.146012 0.680703 Li\n0.815010 0.341273 0.343428 Nb\n0.351657 0.325392 0.323236 Nb\n0.473546 0.006005 0.008611 V\n0.142955 0.688569 0.688738 V\n0.023707 0.978096 0.977927 V\n0.693124 0.660661 0.658053 V\n0.073873 0.087893 0.318170 O\n0.758914 0.216784 0.004870 O\n0.243450 0.249128 -0.016350 O\n0.923216 0.417537 0.683016 O\n0.407751 0.449883 0.661796 O\n0.915588 0.922371 0.661200 O\n0.423400 0.893683 0.684624 O\n0.251076 0.744293 0.005465 O\n0.743270 0.772980 0.982040 O\n0.092796 0.578775 0.348497 O\n0.583728 0.604547 0.327150 O\n0.582938 0.062122 0.339519 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11058529222585634,
"volume": 217.02705230441555,
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"formula_full": "Li6 Nb2 V4 O12",
"formula_reduced": "Li3NbV2O6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-119217",
"created_at": "2022-09-04T14:38:53.263647Z",
"updated_at": "2022-09-04T14:38:53.263679Z",
"structure_string": "Al2 Co3 Ge1 O8\n1.0\n5.073135 0.079807 -2.916865\n-1.618679 4.724668 -3.050993\n-0.002611 -0.079807 5.851905\nAl Co Ge O\n2 3 1 8\ndirect\n0.617550 0.376071 0.241480 Al\n0.134592 0.376071 0.758521 Al\n0.245771 0.745771 0.500000 Co\n0.624780 0.394941 0.770161 Co\n0.624780 0.854619 0.229841 Co\n0.013723 0.013723 0.000000 Ge\n0.876760 0.138931 0.262173 O\n0.876760 0.614587 0.737829 O\n0.889165 0.142724 0.746441 O\n0.396284 0.142724 0.253561 O\n0.377671 0.598602 0.220932 O\n0.377671 0.156740 0.779068 O\n0.344976 0.597250 0.747726 O\n0.849525 0.597250 0.252276 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.139857707603453,
"density_atomic": 0.10045048678768774,
"volume": 139.37214689253238,
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"formula_full": "Al2 Co3 Ge1 O8",
"formula_reduced": "Al2Co3GeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 44
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.424003860554188,
"spacegroup": 2
}
]
}