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{
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"results": [
{
"id": "jvasp-116741",
"created_at": "2022-09-04T14:38:44.750276Z",
"updated_at": "2022-09-04T14:38:44.750295Z",
"structure_string": "Mg6 Fe4 N8\n1.0\n6.097328 0.002665 -0.031160\n-4.675093 5.926473 -0.000001\n0.004390 0.003463 5.090568\nMg Fe N\n6 4 8\ndirect\n0.229927 0.985878 0.048503 Mg\n0.770072 0.755950 0.451497 Mg\n0.770072 0.014121 0.951497 Mg\n0.229927 0.244048 0.548503 Mg\n-0.000000 0.604981 0.750000 Mg\n-0.000000 0.395018 0.250000 Mg\n0.594790 0.423554 0.106204 Fe\n0.405210 0.828764 0.393797 Fe\n0.594790 0.171234 0.606204 Fe\n0.405209 0.576444 0.893797 Fe\n0.312267 0.740744 0.052632 N\n0.212377 0.937982 0.516765 N\n0.787622 0.725604 0.983236 N\n0.787622 0.062016 0.483236 N\n0.212378 0.274394 0.016765 N\n0.687732 0.259254 0.947369 N\n0.312267 0.571522 0.552632 N\n0.687732 0.428476 0.447369 N\n",
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"density": 4.342873545719308,
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{
"id": "jvasp-112899",
"created_at": "2022-09-04T14:38:44.318584Z",
"updated_at": "2022-09-04T14:38:44.318602Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.905470 -0.000000 0.000000\n-0.000000 6.364881 2.190405\n0.000000 0.004895 6.848115\nEr Si Mo\n4 8 6\ndirect\n0.670163 0.439185 0.190644 Er\n0.170164 0.060816 0.809356 Er\n0.329836 0.560816 0.809356 Er\n0.829836 0.939185 0.190643 Er\n0.632157 0.628988 0.503846 Si\n0.132157 0.871013 0.496154 Si\n0.367843 0.371013 0.496154 Si\n0.867843 0.128988 0.503846 Si\n0.544096 0.865737 0.910605 Si\n0.955904 0.365737 0.910606 Si\n0.455904 0.134264 0.089394 Si\n0.044096 0.634264 0.089394 Si\n0.837249 0.748824 0.751526 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162751 0.251176 0.248473 Mo\n0.662751 0.248824 0.751527 Mo\n0.337249 0.751176 0.248473 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Er-Mo-Si",
"density": 8.108295713779803,
"density_atomic": 0.05981702008502329,
"volume": 300.9176982473381,
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"formula_full": "Er4 Si8 Mo6",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 14
},
{
"id": "jvasp-111853",
"created_at": "2022-09-04T14:38:41.652173Z",
"updated_at": "2022-09-04T14:38:41.652195Z",
"structure_string": "Sr6 Sc4 N8\n1.0\n7.285911 0.183323 -0.272547\n-6.010927 6.992506 -0.000001\n0.017314 0.014884 6.103301\nSr Sc N\n6 4 8\ndirect\n0.227906 0.973865 0.059777 Sr\n0.772093 0.745959 0.440222 Sr\n0.772093 0.026135 0.940222 Sr\n0.227905 0.254040 0.559777 Sr\n-0.000001 0.608473 0.750000 Sr\n-0.000000 0.391527 0.250000 Sr\n0.589257 0.410920 0.092581 Sc\n0.410742 0.821662 0.407419 Sc\n0.589256 0.178338 0.592581 Sc\n0.410742 0.589080 0.907418 Sc\n0.327761 0.739479 0.074460 N\n0.236744 0.934551 0.514107 N\n0.763254 0.697806 0.985892 N\n0.763255 0.065449 0.485892 N\n0.236744 0.302194 0.014107 N\n0.672238 0.260521 0.925540 N\n0.327760 0.588282 0.574460 N\n0.672238 0.411718 0.425540 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "N-Sc-Sr",
"density": 4.273023256692267,
"density_atomic": 0.05665252136049855,
"volume": 317.7263706492444,
"volume_molar": 10.629960706742681,
"formula_full": "Sr6 Sc4 N8",
"formula_reduced": "Sr3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.031383603333333,
"spacegroup": 15
},
{
"id": "jvasp-119354",
"created_at": "2022-09-04T14:38:47.392677Z",
"updated_at": "2022-09-04T14:38:47.392705Z",
"structure_string": "Mn6 O4 F8\n1.0\n5.336534 -0.017237 1.955472\n1.522850 5.114667 1.955472\n-0.009860 -0.007328 7.723273\nMn O F\n6 4 8\ndirect\n0.669535 0.642647 0.842806 Mn\n0.309494 0.350070 0.670077 Mn\n0.649930 0.690506 0.329922 Mn\n0.357353 0.330464 0.157194 Mn\n0.018998 0.981002 0.500000 Mn\n0.013065 0.986935 -0.000000 Mn\n0.314870 0.685130 -0.000000 O\n0.709702 0.290298 -0.000000 O\n0.364093 0.987784 0.325001 O\n0.012216 0.635907 0.674999 O\n0.775800 0.768093 0.037062 F\n0.621180 0.034598 0.671791 F\n0.965400 0.378819 0.328209 F\n0.898632 0.899866 0.302385 F\n0.558227 0.570542 0.625153 F\n0.231906 0.224199 0.962937 F\n0.100133 0.101367 0.697614 F\n0.429458 0.441772 0.374846 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.290642898131739,
"density_atomic": 0.08524344496373457,
"volume": 211.15993150743503,
"volume_molar": 7.064637946720738,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.981284428237548,
"spacegroup": 5
},
{
"id": "jvasp-112562",
"created_at": "2022-09-04T14:38:41.502439Z",
"updated_at": "2022-09-04T14:38:41.502455Z",
"structure_string": "Rb4 Pd6 S8\n1.0\n13.374567 -0.085731 4.709317\n12.328629 5.189562 1.535395\n-0.001456 0.007343 6.244712\nRb Pd S\n4 6 8\ndirect\n0.078222 0.078222 0.921778 Rb\n0.921778 0.921778 0.078222 Rb\n0.171778 0.171778 0.328222 Rb\n0.328222 0.328222 0.171778 Rb\n0.999538 0.999537 0.500462 Pd\n0.250463 0.250462 0.749537 Pd\n0.500463 0.500462 0.999537 Pd\n0.750000 0.749999 0.749999 Pd\n0.500000 0.500000 0.500000 Pd\n0.749537 0.749537 0.250462 Pd\n0.972155 0.646427 0.859848 S\n0.603573 0.277846 0.728431 S\n0.728431 0.390151 0.603573 S\n0.277846 0.603573 0.390151 S\n0.390151 0.728431 0.277845 S\n0.646428 0.972154 0.521568 S\n0.521569 0.859848 0.646426 S\n0.859849 0.521568 0.972154 S\n",
"nsites": 18,
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"elements": [
"Rb",
"Pd",
"S"
],
"chemical_system": "Pd-Rb-S",
"density": 4.664381309022204,
"density_atomic": 0.04087699218805155,
"volume": 440.34551067731076,
"volume_molar": 14.732348046293602,
"formula_full": "Rb4 Pd6 S8",
"formula_reduced": "Rb2Pd3S4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.3169019,
"spacegroup": 70
},
{
"id": "jvasp-101705",
"created_at": "2022-09-04T14:36:36.312694Z",
"updated_at": "2022-09-04T14:36:36.312722Z",
"structure_string": "Na2 Mn3 Te4\n1.0\n7.992843 0.032908 3.826497\n6.741026 4.294788 3.826497\n0.024061 0.007067 7.781267\nNa Mn Te\n2 3 4\ndirect\n0.237382 0.237383 0.767272 Na\n0.744631 0.744633 0.246269 Na\n0.573335 0.573337 0.770069 Mn\n0.940193 0.940195 0.709031 Mn\n0.447644 0.447645 0.237279 Mn\n0.869536 0.869538 0.458004 Te\n0.384428 0.384429 0.952326 Te\n0.117536 0.117537 0.536861 Te\n0.620519 0.620520 0.051893 Te\n",
"nsites": 9,
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"elements": [
"Na",
"Mn",
"Te"
],
"chemical_system": "Mn-Na-Te",
"density": 4.519822646805024,
"density_atomic": 0.033967446300392,
"volume": 264.9595710083197,
"volume_molar": 17.72915369245907,
"formula_full": "Na2 Mn3 Te4",
"formula_reduced": "Na2Mn3Te4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.931243421200511,
"spacegroup": 8
},
{
"id": "jvasp-18422",
"created_at": "2022-09-04T14:36:21.944615Z",
"updated_at": "2022-09-04T14:36:21.944644Z",
"structure_string": "Li3 Cu2 O4\n1.0\n2.728708 0.016324 -4.479346\n-0.329241 3.408865 -3.972644\n-0.052147 -0.023644 10.496863\nLi Cu O\n3 2 4\ndirect\n0.285271 0.785273 0.750001 Li\n0.283616 0.783617 0.250001 Li\n0.710658 0.210658 0.750000 Li\n0.005266 0.505268 0.750000 Cu\n0.998887 0.498886 0.250000 Cu\n0.342769 0.363008 0.986283 O\n0.635042 0.608403 0.983677 O\n0.641049 0.667692 0.516324 O\n0.390442 0.370206 0.513717 O\n",
"nsites": 9,
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"elements": [
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"Cu",
"O"
],
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"density": 3.6422902942425597,
"density_atomic": 0.09315607643651917,
"volume": 96.61205521180375,
"volume_molar": 6.464571062204153,
"formula_full": "Li3 Cu2 O4",
"formula_reduced": "Li3(CuO2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.273589433333333,
"spacegroup": 5
},
{
"id": "jvasp-101761",
"created_at": "2022-09-04T14:36:40.021950Z",
"updated_at": "2022-09-04T14:36:40.021976Z",
"structure_string": "Fe4 Se3 N2\n1.0\n4.875413 -0.023642 4.264936\n1.125014 3.091598 -0.000000\n0.078723 -0.028647 8.718593\nFe Se N\n4 3 2\ndirect\n0.390793 0.804603 0.635425 Fe\n0.609205 0.195397 0.364577 Fe\n0.552072 0.723964 0.151719 Fe\n0.447926 0.276036 0.848282 Fe\n0.000000 0.000000 0.000000 Se\n0.770124 0.614937 0.785820 Se\n0.229874 0.385063 0.214181 Se\n0.434543 0.782728 0.406863 N\n0.565455 0.217272 0.593138 N\n",
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"elements": [
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],
"chemical_system": "Fe-N-Se",
"density": 6.214423345062426,
"density_atomic": 0.0689812693569137,
"volume": 130.4701998658998,
"volume_molar": 8.730110095308685,
"formula_full": "Fe4 Se3 N2",
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"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.697758733333333,
"spacegroup": 12
},
{
"id": "jvasp-28507",
"created_at": "2022-09-04T14:36:22.284557Z",
"updated_at": "2022-09-04T14:36:22.284586Z",
"structure_string": "Te4 Mo3 S2\n1.0\n3.433622 0.000000 0.000000\n-1.716811 2.973684 0.000000\n0.000000 0.000000 21.158747\nTe Mo S\n4 3 2\ndirect\n0.666593 0.333183 0.945949 Te\n0.666599 0.333197 0.571677 Te\n0.666599 0.333197 0.122288 Te\n0.666593 0.333183 0.748015 Te\n0.333271 0.666543 0.034063 Mo\n0.333271 0.666543 0.659902 Mo\n0.666778 0.333557 0.346982 Mo\n0.333446 0.666895 0.417544 S\n0.333446 0.666895 0.276421 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 6.6281971933072965,
"density_atomic": 0.041658656980616694,
"volume": 216.041530195935,
"volume_molar": 14.455916720507899,
"formula_full": "Te4 Mo3 S2",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 187
},
{
"id": "jvasp-42679",
"created_at": "2022-09-04T14:36:35.690296Z",
"updated_at": "2022-09-04T14:36:35.690318Z",
"structure_string": "Fe6 O4 F8\n1.0\n0.000000 5.679586 0.033408\n4.729530 0.000000 0.000000\n0.000000 -0.515693 -7.817317\nFe O F\n6 4 8\ndirect\n0.227146 0.488031 0.496352 Fe\n0.574650 0.491375 0.851482 Fe\n0.898018 0.534077 0.178187 Fe\n0.772855 0.988031 0.503648 Fe\n0.425351 0.991375 0.148518 Fe\n0.101983 0.034077 0.821813 Fe\n0.619565 0.697208 0.067482 O\n0.957046 0.703872 0.397645 O\n0.042955 0.203872 0.602355 O\n0.380437 0.197208 0.932518 O\n0.452940 0.802653 0.400954 F\n0.709601 0.200403 0.271929 F\n0.881187 0.290960 0.945243 F\n0.547061 0.302653 0.599046 F\n0.212688 0.291422 0.261045 F\n0.290401 0.700403 0.728071 F\n0.118815 0.790960 0.054757 F\n0.787313 0.791422 0.738955 F\n",
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],
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"density_atomic": 0.08575287115546194,
"volume": 209.90550820587316,
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"formula_full": "Fe6 O4 F8",
"formula_reduced": "Fe3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.7094382922222222,
"spacegroup": 4
},
{
"id": "jvasp-48398",
"created_at": "2022-09-04T14:36:19.002902Z",
"updated_at": "2022-09-04T14:36:19.002928Z",
"structure_string": "Co6 O8 F4\n1.0\n4.426111 -0.067511 -0.071745\n0.391357 5.231681 -0.099842\n0.465147 0.518374 7.290231\nCo O F\n6 8 4\ndirect\n0.474412 0.484695 0.991195 Co\n0.525590 0.181970 0.342138 Co\n0.500001 0.833332 0.666666 Co\n0.000001 0.333332 0.666667 Co\n0.985331 0.651994 0.331435 Co\n0.014671 0.014671 0.001898 Co\n0.184282 0.299413 0.897000 O\n0.303102 0.800674 0.899086 O\n0.310403 0.469574 0.234397 O\n0.318535 0.139429 0.569358 O\n0.689600 0.197094 0.098936 O\n0.681465 0.527234 0.763974 O\n0.815721 0.367253 0.436333 O\n0.696899 0.865989 0.434246 O\n0.200744 0.971157 0.245345 F\n0.798300 0.019358 0.761067 F\n0.799258 0.695510 0.087988 F\n0.201700 0.647308 0.572266 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"F"
],
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"density": 5.465823659472113,
"density_atomic": 0.1062589741030157,
"volume": 169.39745703312929,
"volume_molar": 5.667418503553092,
"formula_full": "Co6 O8 F4",
"formula_reduced": "Co3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.376073029444444,
"spacegroup": 2
},
{
"id": "jvasp-43558",
"created_at": "2022-09-04T14:36:22.238192Z",
"updated_at": "2022-09-04T14:36:22.238207Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.000000 4.508370 0.027274\n4.525682 0.000000 0.000000\n0.000000 -4.529861 -8.860467\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.305744 0.018839 0.341824 Mn\n0.694257 0.981161 0.658177 Mn\n0.305744 0.481161 0.841824 Mn\n0.694257 0.518839 0.158177 Mn\n0.000000 0.500000 0.500000 Mn\n0.295797 0.802749 0.501204 O\n0.977047 0.819539 0.167564 O\n0.022954 0.319540 0.332437 O\n0.704205 0.302749 0.998797 O\n0.295796 0.697250 0.001203 O\n0.022954 0.180460 0.832437 O\n0.704204 0.197250 0.498797 O\n0.977047 0.680460 0.667564 O\n0.371775 0.294282 0.666652 F\n0.371775 0.205718 0.166652 F\n0.628226 0.705717 0.333349 F\n0.628226 0.794282 0.833349 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.916589038013373,
"density_atomic": 0.09987518387070421,
"volume": 180.2249498063736,
"volume_molar": 6.029666756655092,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.6879895876819924,
"spacegroup": 14
}
]
}