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{
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{
"id": "jvasp-44769",
"created_at": "2022-09-04T14:38:12.249540Z",
"updated_at": "2022-09-04T14:38:12.249563Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n-5.904245 -0.000313 0.000236\n2.951777 5.082692 -0.018585\n-0.000267 -0.151382 -9.656281\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.665953 0.331932 0.899900 Li\n0.997289 0.994588 0.991080 Li\n0.994767 0.989530 0.495086 Li\n0.333706 0.667434 0.404040 Li\n0.340119 0.175961 0.217436 Ti\n0.835820 0.175968 0.217436 Ti\n0.169706 0.339432 0.716496 Ti\n0.170278 0.830642 0.712324 Cr\n0.660345 0.830642 0.712323 Cr\n0.830299 0.660622 0.210971 Cr\n0.666277 0.332575 0.487996 W\n0.336176 0.672372 0.986519 W\n0.165924 0.331868 0.099219 O\n0.166206 0.834457 0.093361 O\n0.330343 0.660714 0.604646 O\n0.482455 0.519845 0.843322 O\n0.037363 0.519842 0.843321 O\n0.830892 0.661802 0.596588 O\n0.965385 0.488095 0.341728 O\n0.516907 0.033837 0.341919 O\n0.835257 0.167444 0.597369 O\n0.000368 0.000756 0.808108 O\n0.999604 0.999233 0.311312 O\n0.663453 0.326931 0.104058 O\n0.481735 0.963487 0.838816 O\n0.332174 0.167448 0.597372 O\n0.522685 0.488091 0.341729 O\n0.668232 0.834459 0.093359 O\n",
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"formula_full": "Li4 Ti3 Cr3 W2 O16",
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{
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"structure_string": "Sr2 Y1 Tl1 Cr2 O7\n1.0\n3.834749 0.000000 -0.000000\n0.000000 3.834749 -0.000000\n0.000000 0.000000 12.628830\nSr Y Tl Cr O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.194380 Sr\n0.500000 0.500000 0.805620 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.357324 Cr\n0.000000 0.000000 0.642676 Cr\n0.000000 0.500000 0.386705 O\n0.500000 0.000000 0.386705 O\n0.000000 0.500000 0.613295 O\n0.500000 0.000000 0.613295 O\n0.000000 0.000000 0.208089 O\n0.000000 0.000000 0.791911 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density_atomic": 0.07000133933378956,
"volume": 185.71073244772782,
"volume_molar": 8.60289362648397,
"formula_full": "Sr2 Y1 Tl1 Cr2 O7",
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"formula_anonymous": "ABC2D2E7",
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{
"id": "jvasp-10008",
"created_at": "2022-09-04T14:38:11.974248Z",
"updated_at": "2022-09-04T14:38:11.974276Z",
"structure_string": "K2 Na1 Ag3 C6 N6\n1.0\n6.806039 -0.006092 -0.002661\n-3.396967 5.897696 -0.002661\n0.000073 0.000126 8.764739\nK Na Ag C N\n2 1 3 6 6\ndirect\n0.666724 0.333277 0.500000 K\n0.333276 0.666725 0.500000 K\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500001 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.635927 0.000132 0.792004 C\n0.364073 0.999870 0.207996 C\n0.000131 0.635928 0.792004 C\n0.999869 0.364074 0.207996 C\n0.635626 0.635627 0.208183 C\n0.364374 0.364375 0.791818 C\n0.999809 0.294662 0.330231 N\n0.294661 0.999810 0.330231 N\n0.295048 0.295049 0.669506 N\n0.000191 0.705340 0.669770 N\n0.705339 0.000192 0.669770 N\n0.704952 0.704953 0.330494 N\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.05118947263204585,
"volume": 351.6348005650592,
"volume_molar": 11.764412583985079,
"formula_full": "K2 Na1 Ag3 C6 N6",
"formula_reduced": "K2NaAg3(CN)6",
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},
{
"id": "jvasp-11388",
"created_at": "2022-09-04T14:38:10.339469Z",
"updated_at": "2022-09-04T14:38:10.339488Z",
"structure_string": "Ba4 Li1 Cu1 C2 O10\n1.0\n5.465344 -0.000000 -1.931802\n-0.682823 5.422521 -1.931802\n0.005554 0.006297 8.712732\nBa Li Cu C O\n4 1 1 2 10\ndirect\n0.618363 0.118363 0.236727 Ba\n0.381636 0.881637 0.763273 Ba\n0.118363 0.618363 0.236727 Ba\n0.881636 0.381637 0.763273 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.727111 0.727111 0.454222 C\n0.272888 0.272889 0.545778 C\n0.629103 0.629104 0.535084 O\n0.094019 0.370896 0.464916 O\n0.905980 0.905980 0.535084 O\n0.370895 0.094020 0.464916 O\n0.230804 0.230804 0.003620 O\n0.772815 0.772815 0.003621 O\n0.227184 0.769196 0.996380 O\n0.641829 0.641830 0.283659 O\n0.358170 0.358171 0.716341 O\n0.769195 0.227185 0.996380 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.166614146705236,
"density_atomic": 0.0696748135862306,
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"volume_molar": 8.64321043722192,
"formula_full": "Ba4 Li1 Cu1 C2 O10",
"formula_reduced": "Ba4LiCu(CO5)2",
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},
{
"id": "jvasp-108153",
"created_at": "2022-09-04T14:38:18.713082Z",
"updated_at": "2022-09-04T14:38:18.713107Z",
"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n5.425472 -0.000000 3.132397\n1.808491 5.115184 3.132397\n-0.000000 -0.000000 6.264795\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761110 0.761110 0.238890 O\n0.238890 0.761110 0.238890 O\n0.761110 0.238889 0.238890 O\n0.238889 0.238889 0.761110 O\n0.761110 0.238889 0.761110 O\n0.238890 0.761110 0.761111 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.387908946094525,
"density_atomic": 0.05751675139567158,
"volume": 173.86239238735152,
"volume_molar": 10.470237998269832,
"formula_full": "Ba1 Sr1 La1 Bi1 O6",
"formula_reduced": "BaSrLaBiO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
"updated_at": "2022-09-04T14:38:12.306970Z",
"structure_string": "Na6 Mn2 Si2 B2 O14\n1.0\n0.000000 5.223470 0.008154\n6.414811 0.000000 0.000000\n0.000000 -0.361133 -8.877264\nNa Mn Si B O\n6 2 2 2 14\ndirect\n0.229801 0.750000 0.081805 Na\n0.746694 0.989749 0.263160 Na\n0.746694 0.510250 0.263160 Na\n0.253307 0.489749 0.736840 Na\n0.253307 0.010251 0.736840 Na\n0.770200 0.250000 0.918196 Na\n0.215428 0.250000 0.332897 Mn\n0.784572 0.750000 0.667103 Mn\n0.721216 0.250000 0.571176 Si\n0.278785 0.750000 0.428824 Si\n0.278033 0.250000 0.067491 B\n0.721967 0.750000 0.932509 B\n0.528916 0.750000 0.817296 O\n0.785919 0.050128 0.683154 O\n0.785919 0.449871 0.683154 O\n0.412368 0.250000 0.519172 O\n0.106762 0.750000 0.577107 O\n0.893239 0.250000 0.422893 O\n0.684609 0.750000 0.080028 O\n0.214082 0.550128 0.316846 O\n0.214082 0.949871 0.316846 O\n0.471084 0.250000 0.182704 O\n0.038949 0.250000 0.134049 O\n0.961051 0.750000 0.865951 O\n0.587633 0.750000 0.480828 O\n0.315392 0.250000 0.919972 O\n",
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],
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"density_atomic": 0.08741356302286467,
"volume": 297.43668031469224,
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"formula_full": "Na6 Mn2 Si2 B2 O14",
"formula_reduced": "Na3MnSiBO7",
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},
{
"id": "jvasp-51719",
"created_at": "2022-09-04T14:38:12.938922Z",
"updated_at": "2022-09-04T14:38:12.938938Z",
"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.2200169032201784,
"density_atomic": 0.0702945984349764,
"volume": 113.80675298117144,
"volume_molar": 8.567003573639552,
"formula_full": "K1 P1 H2 S1 O3",
"formula_reduced": "KPH2SO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 2.1808355,
"spacegroup": 8
},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
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"spacegroup": 1
},
{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.090278450661784,
"density_atomic": 0.07447867824391995,
"volume": 322.2398754365547,
"volume_molar": 8.085724534849163,
"formula_full": "Na4 Mn2 As2 C2 O14",
"formula_reduced": "Na2MnAsCO7",
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"spacegroup": 11
},
{
"id": "jvasp-44783",
"created_at": "2022-09-04T14:38:08.939646Z",
"updated_at": "2022-09-04T14:38:08.939671Z",
"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n5.819213 0.001316 -0.000446\n-2.909545 -5.040913 0.005644\n-0.048175 0.017256 -9.463685\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.659706 0.329859 0.103751 Li\n0.001270 0.000640 0.005410 Li\n0.004019 0.002046 0.505126 Li\n0.328117 0.664065 0.607425 Li\n0.669425 0.334745 0.505439 Ti\n0.335250 0.667621 0.002489 Ti\n0.172868 0.821171 0.283211 V\n0.348967 0.174472 0.780811 V\n0.172855 0.351723 0.283207 V\n0.662777 0.831407 0.286702 Cr\n0.827331 0.658566 0.785616 Cr\n0.827330 0.168773 0.785615 Cr\n0.666356 0.833181 0.903832 O\n0.167465 0.833968 0.902214 O\n0.335011 0.667522 0.401262 O\n0.479576 0.519772 0.160758 O\n0.479575 0.959824 0.160755 O\n0.334581 0.167313 0.400849 O\n0.515497 0.034868 0.657926 O\n0.957286 0.478645 0.661979 O\n0.837214 0.169935 0.403409 O\n0.005174 0.002602 0.193865 O\n0.003656 0.001832 0.693348 O\n0.659245 0.329629 0.897567 O\n0.029257 0.514640 0.156025 O\n0.837219 0.667328 0.403419 O\n0.515495 0.480632 0.657929 O\n0.167463 0.333495 0.902217 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 4.117667422673557,
"density_atomic": 0.10087456469082524,
"volume": 277.57244936638284,
"volume_molar": 5.969929861365466,
"formula_full": "Li4 Ti2 V3 Cr3 O16",
"formula_reduced": "Li4Ti2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 6.328287481376859,
"density_atomic": 0.08527555914032568,
"volume": 199.35372070707334,
"volume_molar": 7.061977453692483,
"formula_full": "Li1 Sb1 Te2 W1 O12",
"formula_reduced": "LiSbTe2WO12",
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},
{
"id": "jvasp-45078",
"created_at": "2022-09-04T14:38:08.433428Z",
"updated_at": "2022-09-04T14:38:08.433453Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n0.000000 5.282388 -0.002550\n6.621327 0.000000 0.000000\n0.000000 -0.077293 -9.002156\nNa Mn P C O\n6 2 2 2 14\ndirect\n-0.000040 0.513567 0.999952 Na\n0.560739 0.763701 0.836402 Na\n0.500109 0.513412 0.500065 Na\n0.499892 0.013412 0.499935 Na\n0.439262 0.263701 0.163599 Na\n0.000041 0.013567 0.000049 Na\n0.979963 0.263456 0.704567 Mn\n0.020038 0.763456 0.295433 Mn\n0.984093 0.263470 0.342675 P\n0.015908 0.763470 0.657325 P\n0.502719 0.263477 0.850410 C\n0.497282 0.763477 0.149590 C\n0.072620 0.450419 0.251038 O\n0.072867 0.076514 0.251129 O\n0.443192 0.763338 0.288982 O\n0.696382 0.263390 0.364561 O\n0.127414 0.263578 0.494837 O\n0.872587 0.763579 0.505164 O\n0.680849 0.263519 0.950776 O\n0.556809 0.263337 0.711019 O\n0.927134 0.576514 0.748871 O\n0.927381 0.950419 0.748962 O\n0.265802 0.263562 0.892937 O\n0.734199 0.763562 0.107063 O\n0.303619 0.763390 0.635439 O\n0.319152 0.763519 0.049225 O\n",
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],
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"volume": 314.8644788023957,
"volume_molar": 7.292916198738705,
"formula_full": "Na6 Mn2 P2 C2 O14",
"formula_reduced": "Na3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.4899972493368714,
"spacegroup": 11
}
]
}