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{
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"results": [
{
"id": "jvasp-93131",
"created_at": "2022-09-04T14:36:13.549444Z",
"updated_at": "2022-09-04T14:36:13.549458Z",
"structure_string": "Ce1 Mg6 Si1\n1.0\n7.161293 0.758143 0.000000\n-2.924076 5.064646 0.000000\n0.000000 0.000000 4.874348\nCe Mg Si\n1 6 1\ndirect\n0.107621 0.303810 0.250000 Ce\n0.622650 0.314858 0.250000 Mg\n0.622650 0.807792 0.250000 Mg\n0.352430 0.177786 0.750000 Mg\n0.352430 0.674646 0.750000 Mg\n0.785182 0.142591 0.750000 Mg\n0.926300 0.713151 0.750000 Mg\n0.230735 0.865367 0.250000 Si\n",
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{
"id": "jvasp-102101",
"created_at": "2022-09-04T14:36:46.006309Z",
"updated_at": "2022-09-04T14:36:46.006326Z",
"structure_string": "Na2 Ga2\n1.0\n5.193321 -0.061342 -0.000000\n-1.974345 4.803780 -0.000000\n-0.000000 -0.000000 4.461472\nNa Ga\n2 2\ndirect\n0.680345 0.319656 0.250000 Na\n0.319656 0.680345 0.750000 Na\n0.053761 0.946240 0.250000 Ga\n0.946240 0.053760 0.750000 Ga\n",
"nsites": 4,
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"elements": [
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"volume": 110.76256187046707,
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"formula_full": "Na2 Ga2",
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{
"id": "jvasp-50933",
"created_at": "2022-09-04T14:37:30.151404Z",
"updated_at": "2022-09-04T14:37:30.151429Z",
"structure_string": "Li4 H8 Br4 O4\n1.0\n4.033544 3.958209 0.000000\n-4.033544 3.958209 0.000000\n0.000000 0.000000 7.846255\nLi H Br O\n4 8 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.307098 0.307098 0.250000 Li\n0.692902 0.692902 0.750000 Li\n0.789093 0.596213 0.436523 H\n0.403787 0.210907 0.936523 H\n0.403787 0.210907 0.563476 H\n0.789093 0.596213 0.063476 H\n0.596213 0.789093 0.436523 H\n0.596213 0.789093 0.063476 H\n0.210907 0.403787 0.936523 H\n0.210907 0.403787 0.563476 H\n0.270337 0.782539 0.250000 Br\n0.217462 0.729663 0.750000 Br\n0.782539 0.270337 0.250000 Br\n0.729663 0.217462 0.750000 Br\n0.742080 0.742080 0.497555 O\n0.257921 0.257921 -0.002444 O\n0.257921 0.257921 0.502444 O\n0.742080 0.742080 0.002444 O\n",
"nsites": 20,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.779983171843715,
"density_atomic": 0.0798274140459076,
"volume": 250.54049713420864,
"volume_molar": 7.543950699112904,
"formula_full": "Li4 H8 Br4 O4",
"formula_reduced": "LiH2BrO",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-110562",
"created_at": "2022-09-04T14:38:38.427922Z",
"updated_at": "2022-09-04T14:38:38.427950Z",
"structure_string": "Na2 Br1 Cl1\n1.0\n3.910353 0.000113 5.897011\n1.777614 3.482951 5.897011\n0.000185 0.000113 7.075705\nNa Br Cl\n2 1 1\ndirect\n0.254244 0.254244 0.254245 Na\n0.745754 0.745754 0.745759 Na\n0.499999 0.499999 0.500002 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"Br",
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"density": 2.7802171619402216,
"density_atomic": 0.04151039621351773,
"volume": 96.36140256106283,
"volume_molar": 14.507548251343621,
"formula_full": "Na2 Br1 Cl1",
"formula_reduced": "Na2BrCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-65747",
"created_at": "2022-09-04T14:35:49.889905Z",
"updated_at": "2022-09-04T14:35:49.889932Z",
"structure_string": "Ba1 Li4 Cr1\n1.0\n-0.000000 4.017172 4.017172\n4.017172 0.000000 4.017172\n4.017172 4.017172 -0.000000\nBa Li Cr\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.109658 0.630114 0.630114 Li\n0.630114 0.630114 0.630114 Li\n0.630114 0.109658 0.630114 Li\n0.630114 0.630114 0.109658 Li\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 6,
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"elements": [
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"Li",
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],
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"density": 2.780301141322965,
"density_atomic": 0.04627644342023555,
"volume": 129.6555991892918,
"volume_molar": 13.013404477334284,
"formula_full": "Ba1 Li4 Cr1",
"formula_reduced": "BaLi4Cr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-40689",
"created_at": "2022-09-04T14:38:30.737296Z",
"updated_at": "2022-09-04T14:38:30.737305Z",
"structure_string": "Li8 V2 F12\n1.0\n3.007837 0.000000 0.000000\n0.000000 8.169880 -0.000000\n0.000000 -0.000000 9.365739\nLi V F\n8 2 12\ndirect\n0.500001 0.807739 0.186503 Li\n0.000000 0.363816 0.579464 Li\n0.000000 0.136184 0.079464 Li\n0.500001 0.692261 0.686503 Li\n0.500001 0.307739 0.313497 Li\n0.000000 0.863816 0.920536 Li\n0.000000 0.636185 0.420536 Li\n0.500001 0.192261 0.813497 Li\n0.500001 0.000000 0.500000 V\n0.500001 0.500000 0.000000 V\n0.000000 0.902799 0.627726 F\n0.000000 0.597201 0.127726 F\n0.500001 0.728075 0.885758 F\n0.000000 0.415642 0.381647 F\n0.000000 0.584358 0.618353 F\n0.000000 0.915642 0.118353 F\n0.000000 0.402799 0.872274 F\n0.000000 0.097201 0.372274 F\n0.500001 0.228075 0.614242 F\n0.500001 0.771925 0.385758 F\n0.500001 0.271925 0.114242 F\n0.000000 0.084358 0.881647 F\n",
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"elements": [
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"density": 2.78060682726978,
"density_atomic": 0.09558960234381886,
"volume": 230.15055466880068,
"volume_molar": 6.299995619125423,
"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
"formula_anonymous": "AB4C6",
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{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
"nsites": 16,
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"elements": [
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"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-Si",
"density": 2.7807795540926756,
"density_atomic": 0.07776863985042445,
"volume": 205.73845743957258,
"volume_molar": 7.743662190289846,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
"formula_anonymous": "ABCDE4",
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"spacegroup": 4
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{
"id": "jvasp-50865",
"created_at": "2022-09-04T14:37:18.862100Z",
"updated_at": "2022-09-04T14:37:18.862126Z",
"structure_string": "Li2 Fe1 S2\n1.0\n-3.868844 -0.000360 0.001190\n1.934136 3.351185 -0.020875\n-0.001931 -0.038724 -6.165148\nLi Fe S\n2 1 2\ndirect\n0.666668 0.333337 0.652839 Li\n0.000030 0.000058 0.968372 Li\n0.333315 0.666636 0.374058 Fe\n0.666601 0.333211 0.251762 S\n0.333379 0.666760 0.752971 S\n",
"nsites": 5,
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"elements": [
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"density": 2.7808260952478414,
"density_atomic": 0.06255379315407827,
"volume": 79.9312039748627,
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"formula_full": "Li2 Fe1 S2",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-58472",
"created_at": "2022-09-04T14:38:34.745067Z",
"updated_at": "2022-09-04T14:38:34.745095Z",
"structure_string": "Ca4 Cr2 N6\n1.0\n4.967248 0.000000 0.000000\n0.000000 6.417646 -1.473342\n-0.000000 -0.241153 6.580180\nCa Cr N\n4 2 6\ndirect\n0.750000 0.112142 0.887859 Ca\n0.750000 0.195793 0.395189 Ca\n0.250000 0.889784 0.110218 Ca\n0.750000 0.604812 0.804208 Ca\n0.750000 0.702471 0.297530 Cr\n0.250000 0.283870 0.716130 Cr\n0.750000 0.441200 0.186180 N\n0.250000 0.119959 0.880042 N\n0.750000 0.875515 0.124486 N\n0.250000 0.175424 0.449705 N\n0.250000 0.550295 0.824577 N\n0.750000 0.813821 0.558801 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.7809808688219233,
"density_atomic": 0.057692760091565515,
"volume": 207.99836896266572,
"volume_molar": 10.4382954645299,
"formula_full": "Ca4 Cr2 N6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-98769",
"created_at": "2022-09-04T14:35:40.762844Z",
"updated_at": "2022-09-04T14:35:40.762869Z",
"structure_string": "Te2 S8 N8 Cl8\n1.0\n7.035868 0.027496 1.088873\n1.245859 8.719087 0.788060\n0.033325 0.015588 8.842756\nTe S N Cl\n2 8 8 8\ndirect\n0.577211 0.697552 0.949123 Te\n0.077211 0.949123 0.697552 Te\n0.029056 0.496339 0.963394 S\n0.882194 0.242908 0.170299 S\n0.910734 0.707540 0.186669 S\n0.410734 0.186670 0.707540 S\n0.382194 0.170299 0.242907 S\n0.261222 0.411860 0.467774 S\n0.761222 0.467775 0.411860 S\n0.529057 0.963394 0.496338 S\n0.009231 0.329214 0.041195 N\n0.350996 0.040427 0.626311 N\n0.351939 0.344768 0.613683 N\n0.851939 0.613684 0.344768 N\n0.245463 0.299755 0.339829 N\n0.850997 0.626311 0.040426 N\n0.509230 0.041195 0.329214 N\n0.745463 0.339830 0.299754 N\n0.308498 0.697732 0.674393 Cl\n0.172611 0.954244 0.964543 Cl\n0.928411 0.223434 0.697462 Cl\n0.808499 0.674393 0.697731 Cl\n0.049580 0.951293 0.417487 Cl\n0.428412 0.697463 0.223434 Cl\n0.549580 0.417487 0.951293 Cl\n0.672611 0.964544 0.954243 Cl\n",
"nsites": 26,
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"elements": [
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"N",
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],
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"density": 2.7811103935143096,
"density_atomic": 0.04798934831659021,
"volume": 541.7868946349422,
"volume_molar": 12.548911313134273,
"formula_full": "Te2 S8 N8 Cl8",
"formula_reduced": "TeS4(NCl)4",
"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-115864",
"created_at": "2022-09-04T14:38:40.945243Z",
"updated_at": "2022-09-04T14:38:40.945267Z",
"structure_string": "Li1 I1 Cl1\n1.0\n3.477735 0.000000 0.000000\n0.000000 3.477735 0.000000\n0.000000 -0.000000 8.357025\nLi I Cl\n1 1 1\ndirect\n0.000000 0.000000 0.005255 Li\n0.000000 0.000000 0.692888 I\n0.000000 0.000000 0.255625 Cl\n",
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],
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"density_atomic": 0.029680866882433144,
"volume": 101.07521494850859,
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"formula_full": "Li1 I1 Cl1",
"formula_reduced": "LiICl",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-10885",
"created_at": "2022-09-04T14:37:16.832175Z",
"updated_at": "2022-09-04T14:37:16.832194Z",
"structure_string": "Rb4 Si2 S6\n1.0\n6.269881 0.000000 2.733008\n2.753423 6.538569 2.241756\n-0.014946 0.007693 8.592761\nRb Si S\n4 2 6\ndirect\n0.803775 0.579265 0.813184 Rb\n0.196224 0.420734 0.186817 Rb\n0.580416 0.200891 0.638275 Rb\n0.419583 0.799109 0.361726 Rb\n0.116369 0.947720 0.819542 Si\n0.883630 0.052280 0.180460 Si\n0.238228 -0.000000 0.000000 S\n0.761772 -0.000000 0.000000 S\n0.888469 0.827342 0.395719 S\n0.111530 0.172658 0.604282 S\n0.709877 0.357509 0.222735 S\n0.290122 0.642490 0.777266 S\n",
"nsites": 12,
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],
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"density": 2.7814876383600913,
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"volume": 352.4861015944077,
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"formula_full": "Rb4 Si2 S6",
"formula_reduced": "Rb2SiS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
}
]
}