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"results": [
{
"id": "jvasp-111847",
"created_at": "2022-09-04T14:38:42.108002Z",
"updated_at": "2022-09-04T14:38:42.108026Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n5.799665 -0.012975 -0.045396\n1.407187 5.626377 -0.045396\n0.006118 0.004765 6.049535\nMg Mo N\n6 2 8\ndirect\n0.150118 0.615102 0.168262 Mg\n0.849883 0.384897 0.831736 Mg\n0.384898 0.849882 0.831736 Mg\n0.615102 0.150117 0.168262 Mg\n0.113718 0.113718 0.323573 Mg\n0.886282 0.886281 0.676425 Mg\n0.668223 0.668222 0.330359 Mo\n0.331778 0.331777 0.669638 Mo\n0.124699 0.124698 0.681786 N\n0.875301 0.875300 0.318212 N\n0.601823 0.151373 0.820248 N\n0.398177 0.848626 0.179750 N\n0.848626 0.398176 0.179750 N\n0.151375 0.601823 0.820248 N\n0.356947 0.356947 0.365699 N\n0.643053 0.643052 0.634299 N\n",
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{
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"created_at": "2022-09-04T14:38:50.864813Z",
"updated_at": "2022-09-04T14:38:50.864839Z",
"structure_string": "Mn2 Cr3 Ga1 S8\n1.0\n6.205985 0.006784 3.602238\n2.077397 5.847967 3.602238\n0.009598 0.006784 7.175672\nMn Cr Ga S\n2 3 1 8\ndirect\n0.374968 0.374967 0.374968 Mn\n0.625033 0.625032 0.625033 Mn\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.240000 0.240000 0.240000 S\n0.779271 0.243546 0.243548 S\n0.243547 0.243546 0.779271 S\n0.243547 0.779271 0.243547 S\n0.760000 0.759999 0.760000 S\n0.220730 0.756453 0.756453 S\n0.756453 0.756453 0.220730 S\n0.756453 0.220728 0.756453 S\n",
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"volume_molar": 11.184765091525723,
"formula_full": "Mn2 Cr3 Ga1 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
"nsites": 25,
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"elements": [
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"F"
],
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"density": 3.781446617266366,
"density_atomic": 0.08104949365703502,
"volume": 308.4535001019099,
"volume_molar": 7.430201582113504,
"formula_full": "Li2 Mn7 F16",
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"formula_anonymous": "A2B7C16",
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"spacegroup": 148
},
{
"id": "jvasp-9789",
"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Ge-Na-O-Zn",
"density": 3.7815402376231075,
"density_atomic": 0.07345344403023407,
"volume": 217.82504838594446,
"volume_molar": 8.198581890212301,
"formula_full": "Na4 Zn2 Ge2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-43291",
"created_at": "2022-09-04T14:36:31.336735Z",
"updated_at": "2022-09-04T14:36:31.336764Z",
"structure_string": "Fe3 Co1 P4 O16\n1.0\n0.000000 4.741709 -0.047647\n5.734488 0.000000 0.000000\n0.000000 0.076426 -9.792439\nFe Co P O\n3 1 4 16\ndirect\n0.443482 0.500000 0.229304 Fe\n0.555943 0.000000 0.767961 Fe\n0.940787 0.000000 0.277828 Fe\n0.048775 0.500000 0.728529 Co\n0.112140 0.000000 0.589072 P\n0.394646 0.000000 0.091012 P\n0.607927 0.500000 0.903098 P\n0.883474 0.500000 0.419315 P\n0.736815 0.291174 0.343251 O\n0.793479 0.000000 0.610808 O\n0.709279 0.000000 0.119695 O\n0.772660 0.705725 0.826660 O\n0.772660 0.294275 0.826660 O\n0.662348 0.500000 0.056000 O\n0.348370 0.000000 0.936970 O\n0.200218 0.500000 0.388587 O\n0.241633 0.789909 0.163457 O\n0.290375 0.500000 0.881406 O\n0.736815 0.708826 0.343251 O\n0.256557 0.213518 0.662770 O\n0.256557 0.786482 0.662770 O\n0.178423 0.000000 0.435883 O\n0.241633 0.210091 0.163457 O\n0.815018 0.500000 0.572260 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Fe-O-P",
"density": 3.7817144099098683,
"density_atomic": 0.09014152092151718,
"volume": 266.24800374619696,
"volume_molar": 6.680762315119189,
"formula_full": "Fe3 Co1 P4 O16",
"formula_reduced": "Fe3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
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"spacegroup": 6
},
{
"id": "jvasp-59198",
"created_at": "2022-09-04T14:38:13.773744Z",
"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ba-Mn-O",
"density": 3.7818809012617156,
"density_atomic": 0.06677141584548986,
"volume": 329.482304986738,
"volume_molar": 9.019040084360846,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
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"spacegroup": 70
},
{
"id": "jvasp-29509",
"created_at": "2022-09-04T14:37:06.142893Z",
"updated_at": "2022-09-04T14:37:06.142928Z",
"structure_string": "Cr3 O8\n1.0\n5.418067 -0.919837 -1.173538\n-2.285866 5.041766 -0.966270\n-0.519893 -0.663071 5.293283\nCr O\n3 8\ndirect\n0.409046 0.240013 0.649079 Cr\n-0.000000 0.500001 0.500000 Cr\n0.590954 0.759986 0.350918 Cr\n0.281536 0.938775 0.734534 O\n0.229450 0.074177 0.303612 O\n0.795724 0.452944 0.734521 O\n0.770554 0.925821 0.696385 O\n0.712989 0.541250 0.254220 O\n0.718465 0.061227 0.265467 O\n0.204277 0.547058 0.265481 O\n0.287011 0.458749 0.745779 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 3.782311151418345,
"density_atomic": 0.08822826388087139,
"volume": 124.6766004015737,
"volume_molar": 6.82563670087772,
"formula_full": "Cr3 O8",
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"formula_anonymous": "A3B8",
"energy_above_hull": 3.5419654727272727,
"spacegroup": 12
},
{
"id": "jvasp-11560",
"created_at": "2022-09-04T14:37:19.953458Z",
"updated_at": "2022-09-04T14:37:19.953485Z",
"structure_string": "Ti2 Zn2 F10\n1.0\n4.990130 0.071318 -1.861527\n-2.035947 4.868855 -0.721751\n-0.060115 -0.059518 7.521952\nTi Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.275678 0.525677 0.750000 Zn\n0.724322 0.474322 0.250000 Zn\n0.375582 0.125581 0.250000 F\n0.624418 0.874417 0.749999 F\n0.559233 0.707683 0.361290 F\n0.846392 0.197942 0.138710 F\n0.766422 0.663824 0.041372 F\n0.122451 0.725049 0.458627 F\n0.233578 0.336174 0.958627 F\n0.877549 0.274950 0.541372 F\n0.153608 0.802057 0.861290 F\n0.440767 0.292316 0.638710 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.782421472003692,
"density_atomic": 0.0765590054314774,
"volume": 182.8654894495778,
"volume_molar": 7.86601226865466,
"formula_full": "Ti2 Zn2 F10",
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"spacegroup": 15
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{
"id": "jvasp-97474",
"created_at": "2022-09-04T14:36:04.598959Z",
"updated_at": "2022-09-04T14:36:04.598980Z",
"structure_string": "H24 W6 C8 N2 Cl18\n1.0\n10.667366 0.000000 0.000000\n-5.333683 9.238209 -0.000000\n0.000000 -0.000000 8.416756\nH W C N Cl\n24 6 8 2 18\ndirect\n0.875120 0.353414 0.692245 H\n0.478295 0.124880 0.692245 H\n0.277348 0.554696 0.071600 H\n0.521706 0.646586 0.307755 H\n0.646586 0.124880 0.692245 H\n0.819144 0.409572 0.518120 H\n0.353414 0.478294 0.307755 H\n0.590428 0.180856 0.518120 H\n0.445305 0.722652 0.071600 H\n0.124881 0.646586 0.307755 H\n0.277348 0.722652 0.071600 H\n0.180856 0.590428 0.481880 H\n0.478295 0.353414 0.692245 H\n0.124881 0.478294 0.307755 H\n0.554696 0.277348 0.928400 H\n0.521706 0.875120 0.307755 H\n0.353414 0.875120 0.307755 H\n0.590428 0.409572 0.518120 H\n0.722653 0.445305 0.928400 H\n0.409572 0.590428 0.481880 H\n0.646586 0.521706 0.692245 H\n0.409572 0.819144 0.481880 H\n0.722653 0.277348 0.928400 H\n0.875120 0.521706 0.692245 H\n0.813917 0.906958 0.871600 W\n0.093042 0.186083 0.871600 W\n0.093042 0.906958 0.871600 W\n0.906959 0.813917 0.128400 W\n0.186083 0.093042 0.128400 W\n0.906959 0.093042 0.128400 W\n0.666667 0.333333 0.886671 C\n0.589575 0.179150 0.648008 C\n0.179150 0.589575 0.351992 C\n0.589575 0.410425 0.648008 C\n0.333333 0.666667 0.113330 C\n0.410425 0.589575 0.351992 C\n0.410425 0.820850 0.351992 C\n0.820850 0.410425 0.648008 C\n0.666667 0.333333 0.707625 N\n0.333333 0.666667 0.292376 N\n0.896787 0.793573 0.679356 Cl\n0.103214 0.206427 0.320645 Cl\n0.206427 0.103214 0.679356 Cl\n0.326366 0.000000 0.000000 Cl\n0.673634 0.673634 0.000000 Cl\n0.000000 0.326366 0.000000 Cl\n0.103214 0.896787 0.320645 Cl\n0.201055 0.798945 0.698735 Cl\n0.201055 0.402110 0.698735 Cl\n0.798945 0.201055 0.301265 Cl\n0.798946 0.597890 0.301265 Cl\n0.793574 0.896787 0.320645 Cl\n0.000000 0.673634 0.000000 Cl\n0.673634 0.000000 0.000000 Cl\n0.597891 0.798945 0.698735 Cl\n0.326366 0.326366 0.000000 Cl\n0.402110 0.201055 0.301265 Cl\n0.896787 0.103214 0.679356 Cl\n",
"nsites": 58,
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"elements": [
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],
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"density_atomic": 0.06992593416247032,
"volume": 829.4490548419295,
"volume_molar": 8.612170623288034,
"formula_full": "H24 W6 C8 N2 Cl18",
"formula_reduced": "H12W3C4NCl9",
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"spacegroup": 164
},
{
"id": "jvasp-119939",
"created_at": "2022-09-04T14:38:53.953680Z",
"updated_at": "2022-09-04T14:38:53.953696Z",
"structure_string": "Ba1 C1 O2\n1.0\n4.083503 0.000000 0.000000\n0.000000 4.083503 -0.000000\n0.000000 0.000000 4.773804\nBa C O\n1 1 2\ndirect\n0.500000 0.500000 0.452623 Ba\n0.000000 0.000000 -0.075882 C\n0.000000 0.000000 0.674692 O\n0.500000 0.500000 0.958565 O\n",
"nsites": 4,
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"elements": [
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"density": 3.7827181613853047,
"density_atomic": 0.050249257554089787,
"volume": 79.60316618995378,
"volume_molar": 11.984536793439364,
"formula_full": "Ba1 C1 O2",
"formula_reduced": "BaCO2",
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"spacegroup": 99
},
{
"id": "jvasp-115043",
"created_at": "2022-09-04T14:38:43.774108Z",
"updated_at": "2022-09-04T14:38:43.774118Z",
"structure_string": "Sn1 Ge1 S4\n1.0\n-2.626858 2.626858 5.082918\n2.626858 -2.626858 5.082918\n2.626858 2.626858 -5.082918\nSn Ge S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Ge\n0.527078 0.027078 0.500000 S\n0.238321 0.238321 0.000000 S\n0.972923 0.472922 0.500000 S\n0.761678 0.761678 0.000000 S\n",
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"volume": 140.29632285779013,
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"formula_full": "Sn1 Ge1 S4",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-74868",
"created_at": "2022-09-04T14:36:13.307584Z",
"updated_at": "2022-09-04T14:36:13.307610Z",
"structure_string": "K1 Be1 Ge2\n1.0\n-2.305094 2.305094 3.993871\n2.305094 -2.305094 3.993871\n2.305094 2.305094 -3.993871\nK Be Ge\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Ge\n0.250000 0.749999 0.499999 Ge\n",
"nsites": 4,
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}
]
}