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{
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"results": [
{
"id": "jvasp-53553",
"created_at": "2022-09-04T14:38:09.493112Z",
"updated_at": "2022-09-04T14:38:09.493122Z",
"structure_string": "Mn6 Si4 Te12\n1.0\n3.508863 -6.077529 0.000000\n3.508863 6.077529 -0.000000\n-0.000000 -0.000000 11.650173\nMn Si Te\n6 4 12\ndirect\n0.333333 0.666667 0.505036 Mn\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.005037 Mn\n0.333333 0.666667 0.994963 Mn\n0.666667 0.333333 0.750000 Mn\n0.666667 0.333333 0.494963 Mn\n0.000000 0.000000 0.147623 Si\n0.000000 0.000000 0.352377 Si\n0.000000 0.000000 0.647623 Si\n0.000000 0.000000 0.852377 Si\n0.986066 0.361915 0.881510 Te\n0.624151 0.638084 0.381510 Te\n0.013933 0.375849 0.381510 Te\n0.638084 0.624151 0.881510 Te\n0.361915 0.375848 0.118490 Te\n0.375849 0.013933 0.881510 Te\n0.375848 0.361915 0.618490 Te\n0.013933 0.638084 0.118490 Te\n0.361915 0.986066 0.381510 Te\n0.638084 0.013933 0.618490 Te\n0.986066 0.624151 0.618490 Te\n0.624151 0.986066 0.118490 Te\n",
"nsites": 22,
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"volume": 496.8849262259364,
"volume_molar": 13.60141348752184,
"formula_full": "Mn6 Si4 Te12",
"formula_reduced": "Mn3(SiTe3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.702819593103448,
"spacegroup": 163
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{
"id": "jvasp-46381",
"created_at": "2022-09-04T14:38:09.049859Z",
"updated_at": "2022-09-04T14:38:09.049885Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n-0.000000 4.930425 4.930425\n4.930425 0.000000 4.930425\n4.930425 4.930425 0.000000\nTm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.919560 0.330441 0.919560 O\n0.625001 0.625001 0.625001 O\n0.330441 0.330441 0.919560 O\n0.919560 0.919560 0.330441 O\n0.330441 0.919560 0.330441 O\n0.080441 0.669560 0.080441 O\n0.080441 0.080441 0.669560 O\n0.375000 0.375000 0.375000 O\n0.669560 0.669560 0.080441 O\n0.080441 0.669560 0.669560 O\n0.919560 0.330441 0.330441 O\n0.669560 0.080441 0.080441 O\n0.669560 0.080441 0.669560 O\n0.330441 0.919560 0.919560 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"O"
],
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"density": 7.755014441855485,
"density_atomic": 0.09177821664998233,
"volume": 239.70829683804098,
"volume_molar": 6.561623204084298,
"formula_full": "Tm4 Mn4 O14",
"formula_reduced": "Tm2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.824146134796238,
"spacegroup": 227
},
{
"id": "jvasp-32248",
"created_at": "2022-09-04T14:38:04.570215Z",
"updated_at": "2022-09-04T14:38:04.570229Z",
"structure_string": "Al4 Pd2 Cl16\n1.0\n6.502390 0.000000 -0.670967\n0.000000 7.290048 0.000000\n0.067837 0.000000 12.500959\nAl Pd Cl\n4 2 16\ndirect\n0.342730 0.709812 0.101216 Al\n0.657270 0.209812 0.398784 Al\n0.657271 0.290188 0.898784 Al\n0.342730 0.790188 0.601216 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.343693 0.202253 0.428087 Cl\n0.656308 0.702253 0.071913 Cl\n0.250819 0.993188 0.706451 Cl\n0.749182 0.493188 0.793549 Cl\n0.749182 0.006812 0.293549 Cl\n0.250819 0.506813 0.206451 Cl\n0.239413 0.513363 0.652516 Cl\n0.239412 0.986637 0.152516 Cl\n0.760588 0.486637 0.347484 Cl\n0.343693 0.297747 0.928087 Cl\n0.146001 0.772871 0.445225 Cl\n0.853999 0.272871 0.054774 Cl\n0.853999 0.227129 0.554774 Cl\n0.146001 0.727129 0.945225 Cl\n0.760588 0.013363 0.847484 Cl\n0.656308 0.797747 0.571913 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Pd",
"Cl"
],
"chemical_system": "Al-Cl-Pd",
"density": 2.4870191916948574,
"density_atomic": 0.03710503381909159,
"volume": 592.9114660631404,
"volume_molar": 16.229983212955432,
"formula_full": "Al4 Pd2 Cl16",
"formula_reduced": "Al2PdCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.5273494400000001,
"spacegroup": 14
},
{
"id": "jvasp-52432",
"created_at": "2022-09-04T14:38:15.932884Z",
"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mn-O",
"density": 2.790798430585365,
"density_atomic": 0.07510804136519816,
"volume": 292.91137939583996,
"volume_molar": 8.017970713306873,
"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
"formula_anonymous": "ABC2D2E5",
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"spacegroup": 11
},
{
"id": "jvasp-51704",
"created_at": "2022-09-04T14:38:28.506075Z",
"updated_at": "2022-09-04T14:38:28.506101Z",
"structure_string": "Li8 H12 Ru2\n1.0\n4.040980 2.333061 3.279682\n-4.040980 2.333061 3.279682\n0.000000 -4.666123 3.279682\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Li\n0.625788 0.874211 0.250000 Li\n0.874211 0.250000 0.625789 Li\n0.250000 0.625789 0.874210 Li\n0.125789 0.750000 0.374211 Li\n0.750000 0.374211 0.125789 Li\n0.374211 0.125789 0.750000 Li\n0.293141 0.953148 0.059581 H\n0.059581 0.293141 0.953147 H\n0.953148 0.059581 0.293141 H\n0.559581 0.453148 0.793140 H\n0.793140 0.559581 0.453148 H\n0.453148 0.793140 0.559581 H\n0.440418 0.546852 0.206859 H\n0.940418 0.706859 0.046852 H\n0.046852 0.940418 0.706859 H\n0.500000 0.500000 0.500000 H\n0.206859 0.440418 0.546852 H\n0.546852 0.206859 0.440418 H\n0.706859 0.046852 0.940418 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"H",
"Ru"
],
"chemical_system": "H-Li-Ru",
"density": 2.414549355902046,
"density_atomic": 0.11858420247602178,
"volume": 185.52218204991084,
"volume_molar": 5.078366792758675,
"formula_full": "Li8 H12 Ru2",
"formula_reduced": "Li4H6Ru",
"formula_anonymous": "AB4C6",
"energy_above_hull": 2.4564291363636364,
"spacegroup": 1
},
{
"id": "jvasp-26736",
"created_at": "2022-09-04T14:38:28.964422Z",
"updated_at": "2022-09-04T14:38:28.964460Z",
"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n7.007306 -0.008358 -0.163340\n-0.166997 7.005322 -0.163340\n-0.008171 -0.008358 7.009206\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.750000 0.398919 0.101080 Sr\n0.898920 0.250000 0.601081 Sr\n0.101080 0.750000 0.398920 Sr\n0.250000 0.601080 0.898920 Sr\n0.398920 0.101080 0.750000 Sr\n0.601080 0.898919 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.445515 0.793564 0.573112 O\n0.926888 0.706435 0.054485 O\n0.293564 0.945514 0.073112 O\n0.945515 0.073111 0.293565 O\n0.426888 0.554485 0.206436 O\n0.573112 0.445514 0.793565 O\n0.073112 0.293564 0.945515 O\n0.206436 0.426888 0.554486 O\n0.793565 0.573111 0.445515 O\n0.054485 0.926888 0.706436 O\n0.554486 0.206435 0.426888 O\n0.706436 0.054485 0.926889 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-Sr",
"density": 5.703318548206379,
"density_atomic": 0.06394567845037259,
"volume": 344.0420139896383,
"volume_molar": 9.41758834363405,
"formula_full": "Na2 Sr6 Bi2 O12",
"formula_reduced": "NaSr3BiO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-47618",
"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.838538583356722,
"density_atomic": 0.10708975682126162,
"volume": 205.43514760911395,
"volume_molar": 5.6234517088793705,
"formula_full": "Mg10 Fe1 O11",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy_above_hull": 1.1111629318181817,
"spacegroup": 2
},
{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.128566399662972,
"density_atomic": 0.10103300660586069,
"volume": 217.75062169360237,
"volume_molar": 5.960567701892651,
"formula_full": "Li4 V4 Co2 O12",
"formula_reduced": "Li2V2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.870064572727273,
"spacegroup": 64
},
{
"id": "jvasp-59102",
"created_at": "2022-09-04T14:38:28.160444Z",
"updated_at": "2022-09-04T14:38:28.160474Z",
"structure_string": "Bi6 Sb2 O14\n1.0\n-6.644866 0.090740 -0.016936\n1.492935 6.737757 0.019422\n-0.053857 -2.185052 -7.397677\nBi Sb O\n6 2 14\ndirect\n0.525687 0.006902 0.745594 Bi\n0.474314 0.993099 0.254407 Bi\n0.261926 0.516167 0.880282 Bi\n0.738075 0.483835 0.119719 Bi\n0.741013 0.516394 0.623265 Bi\n0.258987 0.483607 0.376736 Bi\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.890797 0.695365 0.384290 O\n0.109203 0.304636 0.615711 O\n0.093441 0.307398 0.037638 O\n0.906560 0.692603 0.962363 O\n0.467920 0.653477 0.640485 O\n0.532080 0.346524 0.359517 O\n0.282170 0.951253 0.949508 O\n0.274836 0.927050 0.517455 O\n0.717831 0.048748 0.050493 O\n0.906527 0.929437 0.732025 O\n0.538952 0.372076 0.821869 O\n0.461049 0.627925 0.178132 O\n0.725164 0.072951 0.482547 O\n0.093474 0.070564 0.267976 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Bi-O-Sb",
"density": 8.610433970022356,
"density_atomic": 0.06627020882968988,
"volume": 331.9742066384394,
"volume_molar": 9.087251823027312,
"formula_full": "Bi6 Sb2 O14",
"formula_reduced": "Bi3SbO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.1966021363636363,
"spacegroup": 2
},
{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cd",
"Cl"
],
"chemical_system": "Al-Cd-Cl",
"density": 2.556422435346436,
"density_atomic": 0.03763271486329434,
"volume": 584.5977384283281,
"volume_molar": 16.002408494513876,
"formula_full": "Al4 Cd2 Cl16",
"formula_reduced": "Al2CdCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.1171488990909093,
"spacegroup": 7
},
{
"id": "jvasp-55279",
"created_at": "2022-09-04T14:38:14.986781Z",
"updated_at": "2022-09-04T14:38:14.986801Z",
"structure_string": "Sr6 Ho2 Rh2 O12\n1.0\n6.806285 -0.000847 -0.244596\n-0.253514 6.801563 -0.244596\n-0.000815 -0.000847 6.810679\nSr Ho Rh O\n6 2 2 12\ndirect\n0.750001 0.380257 0.119742 Sr\n0.119743 0.749999 0.380257 Sr\n0.380258 0.119742 0.750000 Sr\n0.880259 0.249999 0.619742 Sr\n0.250001 0.619742 0.880257 Sr\n0.619743 0.880257 0.249999 Sr\n0.250000 0.250000 0.250000 Ho\n0.750001 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Rh\n0.500001 0.499999 0.499999 Rh\n0.090513 0.292211 0.956534 O\n0.792212 0.590511 0.456533 O\n0.543467 0.207788 0.409488 O\n0.409489 0.543466 0.207788 O\n0.207789 0.409487 0.543466 O\n0.707790 0.043465 0.909488 O\n0.909489 0.707788 0.043465 O\n0.043467 0.909487 0.707788 O\n0.456535 0.792210 0.590511 O\n0.590513 0.456533 0.792211 O\n0.956535 0.090511 0.292211 O\n0.292212 0.956533 0.090511 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ho",
"Rh",
"O"
],
"chemical_system": "Ho-O-Rh-Sr",
"density": 6.6013084547801615,
"density_atomic": 0.06977812745379638,
"volume": 315.2850442220209,
"volume_molar": 8.630413253762882,
"formula_full": "Sr6 Ho2 Rh2 O12",
"formula_reduced": "Sr3HoRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6196116815151511,
"spacegroup": 167
},
{
"id": "jvasp-47015",
"created_at": "2022-09-04T14:38:04.911760Z",
"updated_at": "2022-09-04T14:38:04.911784Z",
"structure_string": "Li4 V4 F14\n1.0\n3.264916 6.072467 0.000000\n-3.960390 6.043279 -0.001705\n3.386526 2.093143 6.029604\nLi V F\n4 4 14\ndirect\n0.000000 0.500000 -0.000000 Li\n0.000001 0.499999 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.500001 -0.000001 0.500000 Li\n0.500001 0.500000 -0.000000 V\n0.500001 0.499999 0.499999 V\n0.500000 -0.000000 -0.000000 V\n0.000000 -0.000001 0.500000 V\n0.748406 0.170420 0.414247 F\n0.666927 0.670419 0.914248 F\n0.251596 0.085751 0.329579 F\n0.333075 0.585750 0.829578 F\n0.765028 0.584892 0.415107 F\n0.234974 0.415107 0.584892 F\n0.251596 0.829578 0.585750 F\n0.748406 0.914248 0.670420 F\n0.333075 0.329579 0.085752 F\n0.234974 0.084892 0.915107 F\n0.765028 0.915107 0.084892 F\n0.157463 0.750000 0.249999 F\n0.666927 0.414248 0.170420 F\n0.842539 0.249999 0.749999 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.1298352500602817,
"density_atomic": 0.08334802288362757,
"volume": 263.95347170642435,
"volume_molar": 7.225295275939841,
"formula_full": "Li4 V4 F14",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 0.7332836706818184,
"spacegroup": 74
}
]
}