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{
"id": "jvasp-119236",
"created_at": "2022-09-04T14:38:26.638087Z",
"updated_at": "2022-09-04T14:38:26.638109Z",
"structure_string": "Cu2 Ge4 N6\n1.0\n5.526222 0.000443 0.000000\n-2.766444 4.787329 0.000000\n0.000000 0.000000 5.220579\nCu Ge N\n2 4 6\ndirect\n0.000001 0.661642 0.502850 Cu\n0.000000 0.338358 0.002850 Cu\n0.328601 0.330813 0.492142 Ge\n0.671399 0.002211 0.492142 Ge\n0.671399 0.669186 0.992142 Ge\n0.328601 0.997788 0.992142 Ge\n0.369040 0.334778 0.855493 N\n0.630961 0.965738 0.855493 N\n0.630961 0.665222 0.355493 N\n0.369039 0.034261 0.355493 N\n0.000001 0.694704 0.889881 N\n0.000000 0.305296 0.389881 N\n",
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{
"id": "jvasp-119234",
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"structure_string": "Ca8 Cd4 N8\n1.0\n6.964192 -0.000000 -0.232897\n0.000000 7.480667 0.000000\n0.007284 0.000000 6.359194\nCa Cd N\n8 4 8\ndirect\n0.358608 0.359235 0.917008 Ca\n0.641391 0.859235 0.582991 Ca\n0.641391 0.640765 0.082991 Ca\n0.358608 0.140765 0.417008 Ca\n0.973909 0.139342 0.749078 Ca\n0.026090 0.639342 0.750920 Ca\n0.026090 0.860659 0.250921 Ca\n0.973909 0.360658 0.249079 Ca\n0.680075 0.088866 0.080830 Cd\n0.319925 0.588866 0.419170 Cd\n0.319924 0.911134 0.919169 Cd\n0.680074 0.411134 0.580829 Cd\n0.263333 0.866881 0.571623 N\n0.736666 0.366881 0.928376 N\n0.736666 0.133119 0.428376 N\n0.263333 0.633119 0.071623 N\n0.187322 0.362495 0.592912 N\n0.812677 0.862496 0.907086 N\n0.812677 0.637505 0.407087 N\n0.187322 0.137505 0.092913 N\n",
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"spacegroup": 14
},
{
"id": "jvasp-119233",
"created_at": "2022-09-04T14:38:27.820782Z",
"updated_at": "2022-09-04T14:38:27.820808Z",
"structure_string": "Zn8 Fe3 N8\n1.0\n10.326353 -0.047850 3.816967\n0.586841 3.384025 -0.000000\n0.178175 -0.030898 7.826872\nZn Fe N\n8 3 8\ndirect\n0.110403 0.944800 0.699320 Zn\n0.889596 0.055201 0.300680 Zn\n0.638729 0.680636 0.511279 Zn\n0.361270 0.319364 0.488722 Zn\n0.836568 0.581715 0.888033 Zn\n0.163431 0.418286 0.111967 Zn\n0.600076 0.199961 0.852213 Zn\n0.399923 0.800039 0.147788 Zn\n0.632548 0.183726 0.198941 Fe\n0.367451 0.816275 0.801060 Fe\n-0.000000 0.500000 0.500000 Fe\n0.260472 0.869765 0.039802 N\n0.739528 0.130235 0.960199 N\n0.308386 0.845808 0.613489 N\n0.691614 0.154193 0.386511 N\n0.539967 0.730017 0.784957 N\n0.460032 0.269984 0.215044 N\n0.021902 0.489050 0.725154 N\n0.978097 0.510951 0.274846 N\n",
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"elements": [
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"density": 4.913028446042693,
"density_atomic": 0.07001863443459275,
"volume": 271.35633468757055,
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"formula_full": "Zn8 Fe3 N8",
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"formula_anonymous": "A3B8C8",
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"spacegroup": 12
},
{
"id": "jvasp-119231",
"created_at": "2022-09-04T14:38:26.570996Z",
"updated_at": "2022-09-04T14:38:26.571017Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n7.816005 -0.027339 2.464317\n1.199044 4.132771 0.000000\n0.028606 -0.008299 7.076869\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.077792 0.961104 0.787376 Mg\n0.922208 0.038895 0.212625 Mg\n0.661571 0.669215 0.428294 Mg\n0.338430 0.330784 0.571707 Mg\n0.811452 0.594274 0.952917 Mg\n0.188548 0.405726 0.047083 Mg\n0.341500 0.829249 0.254446 Mg\n0.658501 0.170750 0.745554 Mg\n0.582582 0.208709 0.202827 Mn\n0.417418 0.791290 0.797173 Mn\n0.219576 0.890211 0.015959 N\n0.780425 0.109788 0.984041 N\n0.358065 0.820967 0.580531 N\n0.641935 0.179032 0.419470 N\n0.656062 0.671968 0.740231 N\n0.343939 0.328031 0.259769 N\n0.931551 0.534224 0.252694 N\n0.068450 0.465775 0.747307 N\n",
"nsites": 19,
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"density_atomic": 0.08314682142091513,
"volume": 228.51144127105084,
"volume_molar": 7.242779287393375,
"formula_full": "Mg9 Mn2 N8",
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{
"id": "jvasp-119230",
"created_at": "2022-09-04T14:38:49.132396Z",
"updated_at": "2022-09-04T14:38:49.132427Z",
"structure_string": "Y8 S6 N4\n1.0\n6.460599 -0.000000 0.000000\n0.000000 14.707139 0.000000\n-0.000000 -0.000000 3.814392\nY S N\n8 6 4\ndirect\n0.715302 0.936417 0.500000 Y\n0.284699 0.063583 0.500000 Y\n0.215302 0.563583 -0.000000 Y\n0.784699 0.436417 -0.000000 Y\n0.780613 0.655538 0.500000 Y\n0.219387 0.344462 0.500000 Y\n0.280613 0.844462 -0.000000 Y\n0.719387 0.155538 -0.000000 Y\n0.710070 0.797967 -0.000000 S\n0.289930 0.202033 -0.000000 S\n0.210070 0.702033 0.500000 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.789931 0.297967 0.500000 S\n0.125496 0.415970 -0.000000 N\n0.625496 0.084030 0.500000 N\n0.374504 0.915970 0.500000 N\n0.874504 0.584030 -0.000000 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.396851663171641,
"density_atomic": 0.049664515071842066,
"volume": 362.43180818260583,
"volume_molar": 12.125640915427624,
"formula_full": "Y8 S6 N4",
"formula_reduced": "Y4S3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.396372033333333,
"spacegroup": 58
},
{
"id": "jvasp-119229",
"created_at": "2022-09-04T14:38:44.126783Z",
"updated_at": "2022-09-04T14:38:44.126808Z",
"structure_string": "Ca6 Co6 N10\n1.0\n5.351411 0.003036 -1.394483\n-1.180982 6.241620 -2.170040\n-0.050933 0.010609 8.249708\nCa Co N\n6 6 10\ndirect\n0.813686 0.409470 0.610337 Ca\n0.186315 0.590531 0.389664 Ca\n0.658865 0.869401 0.872381 Ca\n0.341136 0.130600 0.127620 Ca\n0.659467 0.666362 0.199811 Ca\n0.340534 0.333639 0.800190 Ca\n0.896321 0.119304 0.288797 Co\n0.313674 0.054003 0.438766 Co\n0.103680 0.880697 0.711204 Co\n0.088035 0.679388 0.026299 Co\n0.911966 0.320613 0.973702 Co\n0.686327 0.945998 0.561235 Co\n0.231465 0.766505 0.882460 N\n0.935519 0.111885 0.777215 N\n0.064482 0.888116 0.222786 N\n0.822778 0.696564 0.511275 N\n0.177223 0.303437 0.488726 N\n0.747475 0.534592 0.903011 N\n0.252526 0.465409 0.096990 N\n0.373480 0.949359 0.625719 N\n0.626521 0.050642 0.374282 N\n0.768536 0.233496 0.117541 N\n",
"nsites": 22,
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"elements": [
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"Co",
"N"
],
"chemical_system": "Ca-Co-N",
"density": 4.428436082782996,
"density_atomic": 0.07991872109981794,
"volume": 275.27968037078756,
"volume_molar": 7.535331743457689,
"formula_full": "Ca6 Co6 N10",
"formula_reduced": "Ca3Co3N5",
"formula_anonymous": "A3B3C5",
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"spacegroup": 2
},
{
"id": "jvasp-119228",
"created_at": "2022-09-04T14:38:49.923527Z",
"updated_at": "2022-09-04T14:38:49.923540Z",
"structure_string": "Zn6 Ga4 N8\n1.0\n6.394453 -0.004368 -0.451940\n-6.879124 6.380427 0.000001\n-0.005315 -0.005731 5.355307\nZn Ga N\n6 4 8\ndirect\n0.228471 0.962447 0.099538 Zn\n0.771530 0.733976 0.400462 Zn\n0.771529 0.037553 0.900463 Zn\n0.228470 0.266024 0.599538 Zn\n0.000000 0.657164 0.750000 Zn\n0.000000 0.342836 0.250000 Zn\n0.573775 0.398959 0.134283 Ga\n0.426225 0.825184 0.365718 Ga\n0.573775 0.174816 0.634283 Ga\n0.426225 0.601041 0.865718 Ga\n0.377247 0.769656 0.994792 N\n0.201092 0.888987 0.487281 N\n0.798909 0.687895 0.012719 N\n0.798908 0.111013 0.512720 N\n0.201091 0.312105 0.987281 N\n0.622753 0.230344 0.005208 N\n0.377247 0.607591 0.494792 N\n0.622752 0.392409 0.505208 N\n",
"nsites": 18,
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"elements": [
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"Ga",
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],
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"density": 5.959102113085567,
"density_atomic": 0.08245573923334838,
"volume": 218.29893428109713,
"volume_molar": 7.303482833326425,
"formula_full": "Zn6 Ga4 N8",
"formula_reduced": "Zn3(GaN2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 15
},
{
"id": "jvasp-119227",
"created_at": "2022-09-04T14:38:26.668427Z",
"updated_at": "2022-09-04T14:38:26.668456Z",
"structure_string": "Mg6 In4 N8\n1.0\n6.468749 -0.004316 -0.202800\n-6.005993 6.456493 -0.000001\n0.006284 0.005845 5.601520\nMg In N\n6 4 8\ndirect\n0.238823 0.018371 0.102311 Mg\n0.761177 0.779548 0.397689 Mg\n0.761177 0.981629 0.897689 Mg\n0.238823 0.220452 0.602311 Mg\n0.000000 0.710792 0.750000 Mg\n0.000000 0.289208 0.250000 Mg\n0.658682 0.450136 0.146282 In\n0.341318 0.791455 0.353718 In\n0.658682 0.208545 0.646282 In\n0.341318 0.549864 0.853718 In\n0.320296 0.773834 0.965650 N\n0.198021 0.950569 0.487375 N\n0.801978 0.752547 0.012625 N\n0.801978 0.049430 0.512625 N\n0.198021 0.247452 0.987375 N\n0.679704 0.226165 0.034350 N\n0.320296 0.546460 0.465650 N\n0.679704 0.453539 0.534350 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.093082827027717,
"density_atomic": 0.07698227700535025,
"volume": 233.82005183802247,
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"formula_full": "Mg6 In4 N8",
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},
{
"id": "jvasp-119226",
"created_at": "2022-09-04T14:38:26.519860Z",
"updated_at": "2022-09-04T14:38:26.519881Z",
"structure_string": "Zn4 Co4 N8\n1.0\n5.438795 -0.000000 0.000000\n0.000000 6.255618 0.000000\n0.000000 0.000000 5.116356\nZn Co N\n4 4 8\ndirect\n0.588799 0.877993 0.000593 Zn\n0.411200 0.122008 0.500593 Zn\n0.911200 0.377993 0.500593 Zn\n0.088799 0.622008 0.000593 Zn\n0.573808 0.370419 0.998917 Co\n0.426191 0.629581 0.498916 Co\n0.926191 0.870420 0.498916 Co\n0.073808 0.129581 0.998917 Co\n0.564735 0.391225 0.351633 N\n0.435264 0.608775 0.851634 N\n0.935264 0.891225 0.851634 N\n0.064735 0.108775 0.351633 N\n0.606401 0.858418 0.398857 N\n0.393598 0.141583 0.898858 N\n0.893598 0.358418 0.898858 N\n0.106401 0.641583 0.398857 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.81344851633851,
"density_atomic": 0.09191498422752946,
"volume": 174.07390247049446,
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"formula_full": "Zn4 Co4 N8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-119225",
"created_at": "2022-09-04T14:38:49.944826Z",
"updated_at": "2022-09-04T14:38:49.944853Z",
"structure_string": "Al4 Fe2 N6\n1.0\n5.496204 0.002916 0.000000\n-2.749039 4.757478 0.000000\n-0.000000 -0.000000 5.029572\nAl Fe N\n4 2 6\ndirect\n0.335679 0.331469 0.492186 Al\n0.664320 0.995790 0.492186 Al\n0.664320 0.668532 0.992186 Al\n0.335679 0.004211 0.992186 Al\n0.000000 0.667242 0.483959 Fe\n0.000000 0.332759 0.983959 Fe\n0.346224 0.335480 0.870016 N\n0.653776 0.989256 0.870016 N\n0.653776 0.664522 0.370017 N\n0.346224 0.010745 0.370017 N\n0.000000 0.683650 0.879633 N\n0.000000 0.316350 0.379634 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.8329017597420925,
"density_atomic": 0.09121735247070589,
"volume": 131.55391682578986,
"volume_molar": 6.601968372118659,
"formula_full": "Al4 Fe2 N6",
"formula_reduced": "Al2FeN3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-119224",
"created_at": "2022-09-04T14:38:26.497312Z",
"updated_at": "2022-09-04T14:38:26.497323Z",
"structure_string": "Ca14 Hf2 N12\n1.0\n5.973296 0.000000 2.172509\n2.689923 8.673306 1.902095\n0.007327 -0.031221 9.277869\nCa Hf N\n14 2 12\ndirect\n0.280873 0.957217 0.042784 Ca\n0.250000 0.250000 0.250000 Ca\n0.007425 0.650686 0.104554 Ca\n0.237336 0.104554 0.650685 Ca\n0.492575 0.395447 0.849315 Ca\n0.262664 0.849315 0.395447 Ca\n0.992575 0.349315 0.895447 Ca\n0.750000 0.750000 0.750000 Ca\n0.507425 0.604554 0.150686 Ca\n0.737336 0.150686 0.604553 Ca\n0.780874 0.542784 0.457217 Ca\n0.219126 0.457217 0.542784 Ca\n0.719127 0.042784 0.957216 Ca\n0.762664 0.895447 0.349315 Ca\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.119901 0.656593 0.343408 N\n0.880100 0.343407 0.656593 N\n0.129117 0.563611 0.780474 N\n0.526799 0.780474 0.563611 N\n0.370883 0.719527 0.936390 N\n0.629117 0.280474 0.063610 N\n0.870883 0.436390 0.219527 N\n0.473201 0.219527 0.436390 N\n0.026799 0.063610 0.280474 N\n0.619901 0.843408 0.156593 N\n0.973201 0.936390 0.719527 N\n0.380100 0.156593 0.843407 N\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.058247887509182784,
"volume": 480.7041284645009,
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"formula_full": "Ca14 Hf2 N12",
"formula_reduced": "Ca7HfN6",
"formula_anonymous": "AB6C7",
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"spacegroup": 72
},
{
"id": "jvasp-119223",
"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
"nsites": 14,
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"elements": [
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"Ag",
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],
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"density": 4.272777829364117,
"density_atomic": 0.05360819959764169,
"volume": 261.1540791348621,
"volume_molar": 11.233618747130848,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4656775704761915,
"spacegroup": 10
}
]
}