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{
"id": "jvasp-98944",
"created_at": "2022-09-04T14:38:13.224458Z",
"updated_at": "2022-09-04T14:38:13.224487Z",
"structure_string": "Mo4 H24 N4 O12 F8\n1.0\n4.277241 6.830653 -1.817842\n-4.277241 6.830653 1.817842\n0.009967 0.000000 7.891781\nMo H N O F\n4 24 4 12 8\ndirect\n0.984886 0.716570 0.739157 Mo\n0.716571 0.984885 0.760843 Mo\n0.015114 0.283429 0.260843 Mo\n0.283429 0.015114 0.239157 Mo\n0.666754 0.751749 0.327416 H\n0.751749 0.666754 0.172584 H\n0.248251 0.333245 0.827416 H\n0.806579 0.076629 0.368703 H\n0.076629 0.806578 0.131297 H\n0.193421 0.923370 0.631297 H\n0.923371 0.193421 0.868703 H\n0.757969 0.133367 0.145248 H\n0.133367 0.757969 0.354752 H\n0.242031 0.866632 0.854752 H\n0.866632 0.242031 0.645248 H\n0.333245 0.248250 0.672584 H\n0.885669 0.706843 0.338702 H\n0.706843 0.885669 0.161298 H\n0.630739 0.528290 0.865647 H\n0.369261 0.471709 0.134353 H\n0.471709 0.369261 0.365647 H\n0.577922 0.407698 0.733353 H\n0.528291 0.630738 0.634353 H\n0.422078 0.592301 0.266647 H\n0.592301 0.422078 0.233353 H\n0.114331 0.293156 0.661298 H\n0.293157 0.114330 0.838702 H\n0.407699 0.577921 0.766647 H\n0.535498 0.535497 0.750000 N\n0.464502 0.464502 0.250000 N\n0.246535 0.246534 0.750000 N\n0.753465 0.753465 0.250000 N\n0.158093 0.811701 0.243478 O\n0.197834 0.048874 0.446096 O\n0.811701 0.158093 0.256522 O\n0.841907 0.188298 0.756522 O\n0.188299 0.841906 0.743478 O\n0.048874 0.197833 0.053904 O\n0.568874 0.888247 0.767485 O\n0.951126 0.802166 0.946096 O\n0.431126 0.111752 0.232515 O\n0.111752 0.431126 0.267485 O\n0.888248 0.568873 0.732515 O\n0.802166 0.951125 0.553904 O\n0.762198 0.491401 0.086613 F\n0.089309 0.662146 0.532530 F\n0.662146 0.089309 0.967470 F\n0.910690 0.337853 0.467470 F\n0.337854 0.910690 0.032530 F\n0.237802 0.508599 0.913387 F\n0.508599 0.237801 0.586613 F\n0.491401 0.762198 0.413387 F\n",
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"formula_full": "Mo4 H24 N4 O12 F8",
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{
"id": "jvasp-9895",
"created_at": "2022-09-04T14:38:33.530261Z",
"updated_at": "2022-09-04T14:38:33.530278Z",
"structure_string": "Mg2 Fe1 W1 O6\n1.0\n5.163219 -0.011782 -0.005711\n-2.571347 4.477563 0.008696\n-2.579818 -1.490964 4.659351\nMg Fe W O\n2 1 1 6\ndirect\n0.428095 0.704553 0.134628 Mg\n0.428391 0.204695 0.635071 Mg\n-0.001281 0.489885 0.490562 Fe\n0.017310 -0.000823 0.018458 W\n0.192915 0.902702 0.822105 O\n0.918407 0.103990 0.305678 O\n0.548896 0.627201 0.822121 O\n0.917418 0.271234 0.822121 O\n0.199713 0.795468 0.305675 O\n0.508224 0.385275 0.305669 O\n",
"nsites": 10,
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"density": 5.933008548069766,
"density_atomic": 0.09297479105467017,
"volume": 107.55603628213473,
"volume_molar": 6.477175900786825,
"formula_full": "Mg2 Fe1 W1 O6",
"formula_reduced": "Mg2FeWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-9896",
"created_at": "2022-09-04T14:38:18.128703Z",
"updated_at": "2022-09-04T14:38:18.128714Z",
"structure_string": "Ti1 Zn2 W1 O6\n1.0\n5.222283 0.363922 0.223446\n2.301970 4.706805 -0.037705\n2.301774 1.827745 4.653864\nTi Zn W O\n1 2 1 6\ndirect\n0.522242 0.482193 0.493569 Ti\n0.252714 0.212661 0.302180 Zn\n0.770210 0.730144 0.749681 Zn\n0.020751 -0.019299 -0.001946 W\n0.900843 0.607776 0.241877 O\n0.142932 0.355181 0.740835 O\n0.647851 0.229731 0.241861 O\n0.781271 0.102881 0.740862 O\n0.269808 0.860771 0.241872 O\n0.395226 0.741261 0.740858 O\n",
"nsites": 10,
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"elements": [
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"density": 6.963397197830743,
"density_atomic": 0.09145605441233058,
"volume": 109.34213228699868,
"volume_molar": 6.584737116308467,
"formula_full": "Ti1 Zn2 W1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-98965",
"created_at": "2022-09-04T14:36:18.851612Z",
"updated_at": "2022-09-04T14:36:18.851639Z",
"structure_string": "Ba2 Li2 Sb2\n1.0\n4.905607 0.000000 -0.000000\n-2.452804 4.248381 0.000000\n0.000000 0.000000 9.146511\nBa Li Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333333 0.750000 Li\n0.333334 0.666667 0.250000 Li\n0.666668 0.333333 0.250000 Sb\n0.333334 0.666667 0.750000 Sb\n",
"nsites": 6,
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"elements": [
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"Sb"
],
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"density_atomic": 0.03147600304136329,
"volume": 190.62140742950342,
"volume_molar": 19.132482456829656,
"formula_full": "Ba2 Li2 Sb2",
"formula_reduced": "BaLiSb",
"formula_anonymous": "ABC",
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"spacegroup": 194
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{
"id": "jvasp-9897",
"created_at": "2022-09-04T14:38:07.793228Z",
"updated_at": "2022-09-04T14:38:07.793250Z",
"structure_string": "Mg2 Cr1 W1 O6\n1.0\n5.145280 0.019549 -0.003208\n2.555645 4.465785 -0.004330\n2.569871 1.497902 4.620340\nMg Cr W O\n2 1 1 6\ndirect\n0.288294 0.290794 0.145418 Mg\n0.789422 0.791926 0.642016 Mg\n0.496292 0.498771 0.521455 Cr\n0.994910 0.997403 0.025571 W\n0.370546 0.105410 0.813827 O\n0.611624 0.886058 0.306731 O\n0.102894 0.725516 0.813826 O\n0.722990 0.373045 0.813847 O\n0.208381 0.614132 0.306724 O\n0.883565 0.210871 0.306729 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.960274062050628,
"density_atomic": 0.09434700219415527,
"volume": 105.99170898319748,
"volume_molar": 6.382969908897717,
"formula_full": "Mg2 Cr1 W1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-98972",
"created_at": "2022-09-04T14:36:20.089938Z",
"updated_at": "2022-09-04T14:36:20.089961Z",
"structure_string": "Sr4 Si8\n1.0\n6.578242 0.000000 -0.000000\n-0.000000 6.578242 0.000000\n-0.000000 0.000000 6.578242\nSr Si\n4 8\ndirect\n0.875000 0.125000 0.625000 Sr\n0.125000 0.625000 0.875000 Sr\n0.625000 0.875000 0.125000 Sr\n0.375000 0.375000 0.375000 Sr\n0.673389 0.673389 0.673389 Si\n0.923389 0.576610 0.423390 Si\n0.576610 0.423390 0.923389 Si\n0.423390 0.923389 0.576610 Si\n0.076610 0.076610 0.076610 Si\n0.326610 0.173390 0.826610 Si\n0.826610 0.326610 0.173390 Si\n0.173390 0.826610 0.326610 Si\n",
"nsites": 12,
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"volume": 284.6620277887002,
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"formula_full": "Sr4 Si8",
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"formula_anonymous": "AB2",
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"spacegroup": 213
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{
"id": "jvasp-98974",
"created_at": "2022-09-04T14:36:22.539058Z",
"updated_at": "2022-09-04T14:36:22.539080Z",
"structure_string": "K12 Co2 Se8\n1.0\n10.121915 0.000000 -0.000000\n-5.060958 8.765836 0.000000\n0.000000 0.000000 7.821748\nK Co Se\n12 2 8\ndirect\n0.146416 0.853584 0.547690 K\n0.473356 0.526644 0.864979 K\n0.526643 0.053288 0.364979 K\n0.473356 0.946713 0.864979 K\n0.053288 0.526644 0.864979 K\n0.526643 0.473357 0.364979 K\n0.946712 0.473357 0.364979 K\n0.707167 0.853584 0.547690 K\n0.146416 0.292833 0.547690 K\n0.853583 0.707168 0.047690 K\n0.292833 0.146416 0.047690 K\n0.853583 0.146416 0.047690 K\n0.333333 0.666667 0.250372 Co\n0.666667 0.333333 0.750372 Co\n0.603348 0.801674 0.151339 Se\n0.333333 0.666667 0.567307 Se\n0.666667 0.333333 0.067307 Se\n0.198326 0.801674 0.151339 Se\n0.396652 0.198327 0.651339 Se\n0.801673 0.603348 0.651339 Se\n0.198326 0.396652 0.151339 Se\n0.801673 0.198327 0.651339 Se\n",
"nsites": 22,
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"elements": [
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"density": 2.916052397069623,
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"volume": 694.0006016042249,
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"formula_full": "K12 Co2 Se8",
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},
{
"id": "jvasp-98977",
"created_at": "2022-09-04T14:35:44.934183Z",
"updated_at": "2022-09-04T14:35:44.934208Z",
"structure_string": "Sn8 S12\n1.0\n3.821539 -0.000000 0.000000\n0.000000 8.992395 0.000000\n0.000000 0.000000 14.072419\nSn S\n8 12\ndirect\n0.250000 0.012893 0.330709 Sn\n0.250000 0.512893 0.169291 Sn\n0.750000 0.487107 0.830709 Sn\n0.250000 0.666284 0.551308 Sn\n0.750000 0.333716 0.448692 Sn\n0.250000 0.166284 0.948692 Sn\n0.750000 0.833717 0.051308 Sn\n0.750000 0.987107 0.669291 Sn\n0.250000 0.788892 0.713308 S\n0.750000 0.211109 0.286693 S\n0.750000 0.982406 0.892386 S\n0.250000 0.159890 0.506420 S\n0.750000 0.840111 0.493581 S\n0.250000 0.659890 0.993581 S\n0.750000 0.340110 0.006420 S\n0.250000 0.517594 0.392386 S\n0.750000 0.482406 0.607614 S\n0.250000 0.017594 0.107614 S\n0.750000 0.711109 0.213307 S\n0.250000 0.288892 0.786693 S\n",
"nsites": 20,
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"elements": [
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"density": 4.582180880487367,
"density_atomic": 0.04135686084200611,
"volume": 483.59569833902924,
"volume_molar": 14.561406831640662,
"formula_full": "Sn8 S12",
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"spacegroup": 62
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{
"id": "jvasp-98982",
"created_at": "2022-09-04T14:35:47.597211Z",
"updated_at": "2022-09-04T14:35:47.597231Z",
"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
"nsites": 24,
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"elements": [
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"density": 6.0056168928875575,
"density_atomic": 0.05591902044126207,
"volume": 429.1920675758234,
"volume_molar": 10.76939601673767,
"formula_full": "Ba8 Zn4 O12",
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"spacegroup": 15
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{
"id": "jvasp-98983",
"created_at": "2022-09-04T14:35:51.190264Z",
"updated_at": "2022-09-04T14:35:51.190290Z",
"structure_string": "Tb8 Si4 Se4 O16\n1.0\n6.061404 0.000000 0.000000\n0.000000 6.982388 0.000000\n0.000000 0.000000 10.848455\nTb Si Se O\n8 4 4 16\ndirect\n0.131841 0.028470 0.250000 Tb\n0.868159 0.528470 0.250000 Tb\n0.868159 0.971530 0.750000 Tb\n0.607384 0.250000 0.000000 Tb\n0.607384 0.250000 0.500000 Tb\n0.392616 0.750000 0.000000 Tb\n0.392616 0.750000 0.500000 Tb\n0.131841 0.471530 0.750000 Tb\n0.111873 0.250000 0.500000 Si\n0.888127 0.750000 0.500000 Si\n0.888127 0.750000 0.000000 Si\n0.111873 0.250000 0.000000 Si\n0.422628 0.377035 0.250000 Se\n0.422628 0.122965 0.750000 Se\n0.577371 0.877036 0.250000 Se\n0.577371 0.622965 0.750000 Se\n0.275195 0.068829 0.467799 O\n0.945268 0.259463 0.379383 O\n0.945268 0.240537 0.620618 O\n0.945268 0.240537 0.879383 O\n0.945268 0.259463 0.120617 O\n0.054732 0.759463 0.120617 O\n0.054732 0.759463 0.379383 O\n0.275195 0.068829 0.032201 O\n0.275195 0.431171 0.967799 O\n0.724804 0.568830 0.467799 O\n0.724804 0.931171 0.532201 O\n0.724804 0.931171 0.967799 O\n0.724804 0.568830 0.032201 O\n0.275195 0.431171 0.532201 O\n0.054732 0.740537 0.879383 O\n0.054732 0.740537 0.620618 O\n",
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"elements": [
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"density": 7.072590563313916,
"density_atomic": 0.06969552229926913,
"volume": 459.13996974717514,
"volume_molar": 8.640642269873844,
"formula_full": "Tb8 Si4 Se4 O16",
"formula_reduced": "Tb2SiSeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 57
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{
"id": "jvasp-98990",
"created_at": "2022-09-04T14:35:56.248150Z",
"updated_at": "2022-09-04T14:35:56.248176Z",
"structure_string": "Ti8 Si14 Ni8\n1.0\n4.797573 -0.000007 1.336673\n2.398778 8.930420 0.668319\n0.001911 -0.000018 9.271093\nTi Si Ni\n8 14 8\ndirect\n0.310245 0.189756 0.189756 Ti\n0.500000 0.810242 0.189758 Ti\n0.865959 0.268086 -0.000001 Ti\n0.134041 0.731914 0.000001 Ti\n0.865959 -0.000001 0.268086 Ti\n0.689755 0.810244 0.810244 Ti\n0.500000 0.189757 0.810242 Ti\n0.134041 0.000001 0.731913 Ti\n0.714072 0.285935 0.285935 Si\n0.906413 0.593579 0.593580 Si\n0.500000 0.406420 0.593580 Si\n0.750857 -0.000000 -0.000000 Si\n0.093587 0.406420 0.406420 Si\n0.285928 0.714065 0.714065 Si\n0.500000 0.593580 0.406420 Si\n0.296222 0.407559 -0.000002 Si\n0.703778 0.592441 0.000001 Si\n0.703778 0.000001 0.592440 Si\n0.000000 0.285938 0.714062 Si\n0.000000 0.714062 0.285938 Si\n0.249143 -0.000000 -0.000000 Si\n0.296222 -0.000002 0.407559 Si\n0.398709 0.499992 0.202642 Ni\n0.101292 0.797358 0.500005 Ni\n0.398709 0.202642 0.499992 Ni\n0.601291 0.500007 0.797358 Ni\n0.101292 0.500005 0.797358 Ni\n0.898708 0.202641 0.499994 Ni\n0.601291 0.797358 0.500007 Ni\n0.898708 0.499994 0.202642 Ni\n",
"nsites": 30,
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"elements": [
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"volume": 397.19122196647317,
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"formula_full": "Ti8 Si14 Ni8",
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{
"id": "jvasp-98991",
"created_at": "2022-09-04T14:35:59.091372Z",
"updated_at": "2022-09-04T14:35:59.091399Z",
"structure_string": "Ho8 Si4 Se4 O16\n1.0\n6.014057 0.000000 0.000000\n0.000000 6.918050 0.000000\n0.000000 0.000000 10.782173\nHo Si Se O\n8 4 4 16\ndirect\n0.132779 0.473336 0.250000 Ho\n0.867221 0.973336 0.250000 Ho\n0.867221 0.526664 0.750000 Ho\n0.392586 0.750000 0.000000 Ho\n0.392586 0.750000 0.500000 Ho\n0.607415 0.250000 0.000000 Ho\n0.607415 0.250000 0.500000 Ho\n0.132779 0.026664 0.750000 Ho\n0.112084 0.250000 0.000000 Si\n0.887916 0.750000 0.000000 Si\n0.887916 0.750000 0.500000 Si\n0.112084 0.250000 0.500000 Si\n0.423653 0.127262 0.250000 Se\n0.423653 0.372738 0.750000 Se\n0.576347 0.627262 0.250000 Se\n0.576347 0.872738 0.750000 Se\n0.276827 0.432752 0.031947 O\n0.944172 0.242060 0.121355 O\n0.944172 0.257940 0.878645 O\n0.944172 0.257940 0.621354 O\n0.944172 0.242060 0.378645 O\n0.055828 0.742060 0.378645 O\n0.055828 0.742060 0.121355 O\n0.276827 0.432752 0.468053 O\n0.276827 0.067248 0.531946 O\n0.723174 0.932752 0.031947 O\n0.723174 0.567248 0.968053 O\n0.723174 0.567248 0.531946 O\n0.723174 0.932752 0.468053 O\n0.276827 0.067248 0.968053 O\n0.055828 0.757940 0.621354 O\n0.055828 0.757940 0.878645 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ho",
"Si",
"Se",
"O"
],
"chemical_system": "Ho-O-Se-Si",
"density": 7.416616634450724,
"density_atomic": 0.07133332140990542,
"volume": 448.5982058246968,
"volume_molar": 8.4422548129993,
"formula_full": "Ho8 Si4 Se4 O16",
"formula_reduced": "Ho2SiSeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.0699758875,
"spacegroup": 57
}
]
}