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{
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"results": [
{
"id": "jvasp-22424",
"created_at": "2022-09-04T14:38:31.739066Z",
"updated_at": "2022-09-04T14:38:31.739092Z",
"structure_string": "Y8 C14\n1.0\n0.000000 3.708710 -0.002145\n13.737573 0.000000 0.000000\n0.000000 -1.640329 -6.249488\nY C\n8 14\ndirect\n0.366244 0.944564 0.738764 Y\n0.633756 0.444564 0.761237 Y\n0.633756 0.055435 0.261237 Y\n0.366244 0.555435 0.238764 Y\n0.056536 0.662785 0.661427 Y\n0.943464 0.162785 0.838574 Y\n0.943464 0.337215 0.338574 Y\n0.056536 0.837215 0.161427 Y\n0.266639 0.104647 0.549313 C\n0.733361 0.604647 0.950688 C\n0.733361 0.895353 0.450688 C\n0.266639 0.395353 0.049313 C\n0.622791 0.696555 0.954180 C\n0.377209 0.196555 0.545821 C\n0.469493 0.783940 0.923714 C\n0.530507 0.216059 0.076287 C\n0.530507 0.283940 0.576287 C\n0.377209 0.303445 0.045821 C\n0.000000 0.000000 0.000000 C\n-0.000000 0.500000 0.500000 C\n0.469493 0.716059 0.423714 C\n0.622792 0.803445 0.454180 C\n",
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{
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"created_at": "2022-09-04T14:37:46.393527Z",
"updated_at": "2022-09-04T14:37:46.393550Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n4.931920 0.000000 0.000000\n-0.000000 6.162467 0.000000\n0.000000 0.000000 10.478681\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.977085 0.250000 0.728616 Mn\n0.522915 0.250000 0.228616 Mn\n0.477085 0.750000 0.771384 Mn\n0.022915 0.750000 0.271384 Mn\n0.574641 0.750000 0.088977 V\n0.925360 0.750000 0.588977 V\n0.074641 0.250000 0.411023 V\n0.425360 0.250000 0.911022 V\n0.220497 0.750000 0.093990 O\n0.279503 0.750000 0.593990 O\n0.709639 0.750000 0.936083 O\n0.790361 0.750000 0.436083 O\n0.775078 0.526079 0.664034 O\n0.724922 0.526079 0.164034 O\n0.224922 0.473922 0.335966 O\n0.224922 0.026079 0.335966 O\n0.290361 0.250000 0.063917 O\n0.720497 0.250000 0.406009 O\n0.779503 0.250000 0.906009 O\n0.209639 0.250000 0.563917 O\n0.775078 0.973922 0.664034 O\n0.275078 0.026079 0.835966 O\n0.275078 0.473922 0.835966 O\n0.724922 0.973922 0.164034 O\n",
"nsites": 28,
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"O"
],
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"density_atomic": 0.08791860365802655,
"volume": 318.4763956091759,
"volume_molar": 6.849677439628225,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-107403",
"created_at": "2022-09-04T14:36:55.750614Z",
"updated_at": "2022-09-04T14:36:55.750632Z",
"structure_string": "K2 Ag1 As1 Br6\n1.0\n6.638407 -0.000000 3.832686\n2.212802 6.258751 3.832686\n-0.000000 -0.000000 7.665373\nK Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.754460 0.245540 0.245540 Br\n0.245540 0.245540 0.754460 Br\n0.245540 0.754460 0.754461 Br\n0.245540 0.754460 0.245540 Br\n0.754460 0.245540 0.754460 Br\n0.754460 0.754460 0.245540 Br\n",
"nsites": 10,
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"elements": [
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"Ag",
"As",
"Br"
],
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"density": 3.860439635630254,
"density_atomic": 0.031398952377333644,
"volume": 318.48196334151663,
"volume_molar": 19.17943212763773,
"formula_full": "K2 Ag1 As1 Br6",
"formula_reduced": "K2AgAsBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-110377",
"created_at": "2022-09-04T14:38:38.339393Z",
"updated_at": "2022-09-04T14:38:38.339403Z",
"structure_string": "Rb2 Na1 Mo1 Br6\n1.0\n6.638464 0.000000 3.832719\n2.212821 6.258803 3.832719\n-0.000000 -0.000000 7.665437\nRb Na Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Mo\n0.760737 0.239262 0.239263 Br\n0.239262 0.239262 0.760738 Br\n0.239262 0.760737 0.760738 Br\n0.239262 0.760737 0.239263 Br\n0.760737 0.239262 0.760738 Br\n0.760737 0.760737 0.239263 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Br"
],
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"density_atomic": 0.031398159755545135,
"volume": 318.4900031675879,
"volume_molar": 19.179916297280602,
"formula_full": "Rb2 Na1 Mo1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-28727",
"created_at": "2022-09-04T14:37:30.038220Z",
"updated_at": "2022-09-04T14:37:30.038243Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.256783 0.000005 -0.000085\n-1.628388 2.820503 -0.000052\n-0.000901 -0.001368 34.673401\nMo Se S\n4 4 4\ndirect\n0.333309 0.666656 0.094797 Mo\n0.333351 0.666698 0.471703 Mo\n0.666647 0.333302 0.279756 Mo\n0.666690 0.333344 0.656662 Mo\n0.333366 0.666689 0.328749 Se\n0.666632 0.333311 0.422709 Se\n0.666725 0.333394 0.520681 Se\n0.333274 0.666606 0.230777 Se\n0.333390 0.666688 0.701214 S\n0.666609 0.333312 0.050244 S\n0.666673 0.333332 0.139406 S\n0.333325 0.666668 0.612052 S\n",
"nsites": 12,
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"S"
],
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"density": 4.316122694250217,
"density_atomic": 0.03767636809777639,
"volume": 318.50203737414444,
"volume_molar": 15.983867511782323,
"formula_full": "Mo4 Se4 S4",
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"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-106857",
"created_at": "2022-09-04T14:36:54.824392Z",
"updated_at": "2022-09-04T14:36:54.824413Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n6.825157 -0.076407 -2.249971\n-2.500536 6.547437 -1.591114\n0.278220 -0.297276 7.175856\nRb Bi F\n3 1 6\ndirect\n-0.000000 0.500000 0.000000 Rb\n0.500000 -0.000000 0.000000 Rb\n-0.000000 -0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.057456 0.761714 0.761699 F\n0.942544 0.238286 0.238302 F\n0.761878 0.761856 0.057315 F\n0.238122 0.238144 0.942686 F\n0.761278 0.057722 0.761313 F\n0.238722 0.942278 0.238688 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03139420361352991,
"volume": 318.5301377000153,
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"formula_full": "Rb3 Bi1 F6",
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"spacegroup": 166
},
{
"id": "jvasp-98230",
"created_at": "2022-09-04T14:38:08.020342Z",
"updated_at": "2022-09-04T14:38:08.020359Z",
"structure_string": "K4 B4 F16\n1.0\n5.389279 0.000000 0.000000\n0.000000 6.934380 0.000000\n0.000000 0.000000 8.524230\nK B F\n4 4 16\ndirect\n0.250000 0.161448 0.181709 K\n0.750000 0.661448 0.318291 K\n0.250000 0.338552 0.681709 K\n0.750000 0.838552 0.818291 K\n0.250000 0.688699 0.067475 B\n0.250000 0.811301 0.567475 B\n0.750000 0.188699 0.432525 B\n0.750000 0.311301 0.932525 B\n0.964078 0.191746 0.921100 F\n0.464078 0.691746 0.578900 F\n0.964078 0.308254 0.421100 F\n0.535922 0.191746 0.921100 F\n0.035922 0.808254 0.078900 F\n0.250000 0.943838 0.693595 F\n0.750000 0.056162 0.306405 F\n0.750000 0.443838 0.806405 F\n0.250000 0.556162 0.193595 F\n0.750000 0.092374 0.577789 F\n0.750000 0.407626 0.077789 F\n0.250000 0.592374 0.922211 F\n0.035922 0.691746 0.578900 F\n0.464078 0.808254 0.078900 F\n0.535922 0.308254 0.421100 F\n0.250000 0.907626 0.422211 F\n",
"nsites": 24,
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"elements": [
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],
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},
{
"id": "jvasp-117287",
"created_at": "2022-09-04T14:38:26.292913Z",
"updated_at": "2022-09-04T14:38:26.292940Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
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],
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"density_atomic": 0.08789254594512272,
"volume": 318.5708150664142,
"volume_molar": 6.851708179849553,
"formula_full": "Li4 V4 Si4 O16",
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"spacegroup": 7
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{
"id": "jvasp-50215",
"created_at": "2022-09-04T14:36:56.900578Z",
"updated_at": "2022-09-04T14:36:56.900606Z",
"structure_string": "Ba6 Hf1 O8\n1.0\n0.000000 5.420750 5.420750\n5.420750 0.000000 5.420750\n5.420750 5.420750 -0.000000\nBa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.801277 0.198723 0.198723 O\n0.250000 0.250000 0.250000 O\n0.198723 0.801277 0.198723 O\n0.198723 0.198723 0.801277 O\n0.801277 0.801277 0.198723 O\n0.801277 0.198723 0.801277 O\n0.750000 0.750000 0.750000 O\n0.198723 0.801277 0.801277 O\n",
"nsites": 15,
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],
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"density_atomic": 0.04708505997577198,
"volume": 318.57238809334376,
"volume_molar": 12.789918422316427,
"formula_full": "Ba6 Hf1 O8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 225
},
{
"id": "jvasp-91248",
"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.779741954973137,
"density_atomic": 0.0878894019702128,
"volume": 318.5822109642943,
"volume_molar": 6.851953278782127,
"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-108696",
"created_at": "2022-09-04T14:38:11.509696Z",
"updated_at": "2022-09-04T14:38:11.509720Z",
"structure_string": "Yb2 Tl2 Br6\n1.0\n7.274570 0.034543 0.000000\n-6.069962 4.009505 0.000000\n-0.000000 -0.000000 10.845157\nYb Tl Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.256504 0.743494 0.250000 Tl\n0.743494 0.256504 0.750000 Tl\n0.635954 0.364044 0.048689 Br\n0.364044 0.635954 0.951311 Br\n0.364044 0.635954 0.548689 Br\n0.635954 0.364044 0.451311 Br\n0.937570 0.062428 0.250000 Br\n0.062428 0.937570 0.750000 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
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],
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"density": 6.4330173742538985,
"density_atomic": 0.03138739280727458,
"volume": 318.5992561217867,
"volume_molar": 19.186495663966912,
"formula_full": "Yb2 Tl2 Br6",
"formula_reduced": "YbTlBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-116532",
"created_at": "2022-09-04T14:38:50.793771Z",
"updated_at": "2022-09-04T14:38:50.793799Z",
"structure_string": "Pr4 Zn12\n1.0\n4.606100 0.000000 0.000000\n0.000000 6.644152 0.000000\n0.000000 0.000000 10.411293\nPr Zn\n4 12\ndirect\n0.250000 0.260043 0.648622 Pr\n0.250000 0.760042 0.851377 Pr\n0.750000 0.739957 0.351377 Pr\n0.750000 0.239957 0.148623 Pr\n0.250000 0.549171 0.125286 Zn\n0.250000 0.049171 0.374713 Zn\n0.750000 0.450829 0.874713 Zn\n0.750000 0.950829 0.625286 Zn\n0.250000 0.930395 0.138576 Zn\n0.250000 0.430395 0.361424 Zn\n0.750000 0.069604 0.861424 Zn\n0.750000 0.569604 0.638576 Zn\n0.250000 0.242032 0.950237 Zn\n0.250000 0.742032 0.549763 Zn\n0.750000 0.757968 0.049763 Zn\n0.750000 0.257968 0.450237 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.028050750463403,
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"volume": 318.62334345983766,
"volume_molar": 11.99246639835605,
"formula_full": "Pr4 Zn12",
"formula_reduced": "PrZn3",
"formula_anonymous": "AB3",
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"spacegroup": 62
}
]
}