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{
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{
"id": "jvasp-49847",
"created_at": "2022-09-04T14:36:12.375595Z",
"updated_at": "2022-09-04T14:36:12.375620Z",
"structure_string": "Zn12 N8\n1.0\n3.400632 -0.000000 0.000000\n-0.000000 5.890641 0.000000\n0.000000 0.000000 12.043658\nZn N\n12 8\ndirect\n0.749999 0.583338 0.079202 Zn\n0.250000 0.083338 0.420798 Zn\n0.250000 0.416647 0.579198 Zn\n0.250000 0.750070 0.249993 Zn\n0.250000 0.416662 0.920798 Zn\n0.250000 0.083353 0.079198 Zn\n0.250000 0.749930 0.749993 Zn\n0.749999 0.249930 0.750007 Zn\n0.749999 0.583353 0.420802 Zn\n0.749999 0.250070 0.250007 Zn\n0.749999 0.916662 0.579202 Zn\n0.749999 0.916647 0.920802 Zn\n0.250000 0.749998 0.500003 N\n0.749999 0.583391 0.250001 N\n0.749999 0.249998 -0.000003 N\n0.749999 0.916609 0.750001 N\n0.749999 0.250002 0.499997 N\n0.250000 0.083391 0.249999 N\n0.250000 0.416609 0.749999 N\n0.250000 0.750002 0.000003 N\n",
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{
"id": "jvasp-88892",
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"updated_at": "2022-09-04T14:36:12.358173Z",
"structure_string": "Hf12 Al8\n1.0\n6.932613 0.000000 0.000000\n0.000000 7.537931 0.000000\n0.000000 -0.000000 7.537931\nHf Al\n12 8\ndirect\n0.500000 0.150970 0.849030 Hf\n0.750000 0.000000 0.500000 Hf\n0.250000 0.000000 0.500000 Hf\n0.000000 0.792291 0.207709 Hf\n0.500000 0.292291 0.292291 Hf\n0.500000 0.707709 0.707709 Hf\n0.000000 0.207709 0.792291 Hf\n0.000000 0.650970 0.650970 Hf\n0.500000 0.849030 0.150970 Hf\n0.750000 0.500000 0.000000 Hf\n0.000000 0.349030 0.349030 Hf\n0.250000 0.500000 0.000000 Hf\n0.795344 0.878389 0.878389 Al\n0.795344 0.121611 0.121611 Al\n0.295344 0.378389 0.621611 Al\n0.295344 0.621611 0.378389 Al\n0.204656 0.878389 0.878389 Al\n0.704656 0.621611 0.378389 Al\n0.704656 0.378389 0.621611 Al\n0.204656 0.121611 0.121611 Al\n",
"nsites": 20,
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],
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},
{
"id": "jvasp-92368",
"created_at": "2022-09-04T14:36:09.746412Z",
"updated_at": "2022-09-04T14:36:09.746434Z",
"structure_string": "Bi2 O3\n1.0\n4.335896 0.014163 -0.016719\n4.361564 7.607553 0.027177\n4.381334 5.114353 2.552122\nBi O\n2 3\ndirect\n0.944975 0.165144 -0.163576 Bi\n0.040253 0.434868 0.035142 Bi\n0.298877 0.071796 0.119018 O\n-0.007466 0.799986 0.935835 O\n0.686363 0.528204 0.752580 O\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.059802269237698456,
"volume": 83.6088674181627,
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"formula_full": "Bi2 O3",
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"formula_anonymous": "A2B3",
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"spacegroup": 12
},
{
"id": "jvasp-91416",
"created_at": "2022-09-04T14:36:17.267027Z",
"updated_at": "2022-09-04T14:36:17.267050Z",
"structure_string": "Mn16 O24\n1.0\n7.729958 0.000000 -2.732953\n-3.864980 6.694341 -2.732953\n-0.000000 -0.000000 8.198860\nMn O\n16 24\ndirect\n0.500000 0.500000 0.500000 Mn\n0.965466 0.250000 0.215466 Mn\n0.750000 0.284535 0.534535 Mn\n0.284535 0.534535 0.750000 Mn\n0.250000 0.215465 0.965466 Mn\n0.534535 0.750000 0.284535 Mn\n0.034535 0.750000 0.784535 Mn\n0.250000 0.715465 0.465466 Mn\n0.215465 0.965465 0.250000 Mn\n0.715465 0.465465 0.250000 Mn\n0.750000 0.784535 0.034535 Mn\n0.465465 0.250000 0.715466 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.784535 0.034535 0.750000 Mn\n0.015975 0.954794 0.727491 O\n0.288484 0.772509 0.727304 O\n0.484025 0.211516 0.938819 O\n0.954794 0.727490 0.015975 O\n0.772697 0.545206 0.561181 O\n0.211516 0.938819 0.484026 O\n0.545206 0.561181 0.772697 O\n0.727491 0.015975 0.954794 O\n0.561181 0.772696 0.545207 O\n0.727304 0.288484 0.772510 O\n0.061181 0.515975 0.788484 O\n0.515975 0.788484 0.061181 O\n0.272510 0.984025 0.045206 O\n0.227303 0.454794 0.438819 O\n0.454794 0.438819 0.227304 O\n0.788485 0.061181 0.515975 O\n0.272697 0.711516 0.227491 O\n0.045206 0.272510 0.984025 O\n0.772510 0.727303 0.288485 O\n0.711516 0.227490 0.272697 O\n0.984025 0.045206 0.272510 O\n0.438819 0.227303 0.454794 O\n0.227490 0.272697 0.711516 O\n0.938819 0.484025 0.211516 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.943244127443794,
"density_atomic": 0.09428043019796768,
"volume": 424.26620154372443,
"volume_molar": 6.387476963517095,
"formula_full": "Mn16 O24",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.991132996551724,
"spacegroup": 206
},
{
"id": "jvasp-3150",
"created_at": "2022-09-04T14:36:12.346829Z",
"updated_at": "2022-09-04T14:36:12.346840Z",
"structure_string": "Ac2 O3\n1.0\n2.049563 -3.549946 0.000000\n2.049563 3.549946 0.000000\n0.000000 -0.000000 6.326209\nAc O\n2 3\ndirect\n0.666666 0.333332 0.755054 Ac\n0.333332 0.666666 0.244946 Ac\n0.666666 0.333332 0.355203 O\n0.333332 0.666666 0.644797 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"Ac",
"O"
],
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"density_atomic": 0.054314208341806273,
"volume": 92.05694334223486,
"volume_molar": 11.087597414845662,
"formula_full": "Ac2 O3",
"formula_reduced": "Ac2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.1389681,
"spacegroup": 164
},
{
"id": "jvasp-93296",
"created_at": "2022-09-04T14:36:12.615907Z",
"updated_at": "2022-09-04T14:36:12.615926Z",
"structure_string": "Ti2 Cu3\n1.0\n3.140705 0.000000 -0.000000\n0.000000 3.140705 -0.000000\n-1.570353 -1.570353 7.068587\nTi Cu\n2 3\ndirect\n0.604482 0.604482 0.208961 Ti\n0.395521 0.395521 0.791040 Ti\n0.000000 0.000000 0.000000 Cu\n0.795106 0.795106 0.590209 Cu\n0.204897 0.204897 0.409792 Cu\n",
"nsites": 5,
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"elements": [
"Ti",
"Cu"
],
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"density": 6.820131533534872,
"density_atomic": 0.07171055848835638,
"volume": 69.72473936054826,
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"formula_full": "Ti2 Cu3",
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"formula_anonymous": "A2B3",
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"spacegroup": 139
},
{
"id": "jvasp-85600",
"created_at": "2022-09-04T14:36:17.250828Z",
"updated_at": "2022-09-04T14:36:17.250854Z",
"structure_string": "Al4 O6\n1.0\n2.859638 -0.032401 0.058922\n0.045655 4.891539 0.491063\n-0.178072 0.677998 9.101188\nAl O\n4 6\ndirect\n0.692934 0.837052 0.948415 Al\n0.193277 0.085044 0.409301 Al\n0.693342 0.634289 0.229246 Al\n0.193005 0.386293 0.768357 Al\n0.693207 0.119391 0.545826 O\n0.693333 0.904906 0.341533 O\n0.192956 0.047297 0.880681 O\n0.692955 0.566439 0.836123 O\n0.193325 0.424045 0.296982 O\n0.693079 0.351948 0.631834 O\n",
"nsites": 10,
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"elements": [
"Al",
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],
"chemical_system": "Al-O",
"density": 2.6784356004761776,
"density_atomic": 0.07909824519262114,
"volume": 126.42505501415187,
"volume_molar": 7.613494768859663,
"formula_full": "Al4 O6",
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"formula_anonymous": "A2B3",
"energy_above_hull": 1.74152922,
"spacegroup": 10
},
{
"id": "jvasp-106072",
"created_at": "2022-09-04T14:36:17.730255Z",
"updated_at": "2022-09-04T14:36:17.730280Z",
"structure_string": "Ga2 S3\n1.0\n4.875664 -0.007327 -4.208594\n-0.443295 3.496787 -5.390769\n-0.041496 0.007327 6.440702\nGa S\n2 3\ndirect\n0.833054 0.841195 0.991862 Ga\n0.150668 0.158807 0.991862 Ga\n0.101843 0.338075 0.763768 S\n0.425692 0.661926 0.763768 S\n0.738737 -0.000000 0.738737 S\n",
"nsites": 5,
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"elements": [
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"S"
],
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"density": 3.577303887639528,
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"volume": 109.38156178028326,
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"formula_full": "Ga2 S3",
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"spacegroup": 44
},
{
"id": "jvasp-98869",
"created_at": "2022-09-04T14:36:16.944531Z",
"updated_at": "2022-09-04T14:36:16.944558Z",
"structure_string": "Ti8 Sn12\n1.0\n5.743740 -0.000027 -1.713446\n0.000060 7.047057 0.000127\n0.000070 0.000169 10.483863\nTi Sn\n8 12\ndirect\n0.081397 0.454264 0.161621 Ti\n0.587235 0.250368 0.673317 Ti\n0.913857 0.750340 0.326431 Ti\n0.413873 0.750386 0.326437 Ti\n0.581394 0.046472 0.161614 Ti\n0.087240 0.250370 0.673324 Ti\n0.919687 0.546473 0.838136 Ti\n0.419684 0.954265 0.838144 Ti\n0.270693 0.750340 0.040127 Sn\n0.776230 0.572931 0.551257 Sn\n0.730366 0.250411 0.959624 Sn\n0.379287 0.574368 0.757421 Sn\n0.121785 0.074359 0.242330 Sn\n0.879299 0.926386 0.757426 Sn\n0.276219 0.927783 0.551247 Sn\n0.724886 0.072922 0.448505 Sn\n0.230381 0.250355 0.959630 Sn\n0.224885 0.427791 0.448507 Sn\n0.770688 0.750391 0.040124 Sn\n0.621790 0.426367 0.242343 Sn\n",
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],
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"density": 7.072811315361236,
"density_atomic": 0.04713084614479745,
"volume": 424.35053974110974,
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"formula_full": "Ti8 Sn12",
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},
{
"id": "jvasp-99506",
"created_at": "2022-09-04T14:36:35.615269Z",
"updated_at": "2022-09-04T14:36:35.615294Z",
"structure_string": "Mo6 C4\n1.0\n3.067373 -0.000000 0.000000\n-1.533685 2.656423 0.000000\n-0.000000 -0.000000 14.508838\nMo C\n6 4\ndirect\n0.000000 0.000000 0.245804 Mo\n0.000000 0.000000 0.754196 Mo\n0.333332 0.666666 0.408451 Mo\n0.666665 0.333333 0.591550 Mo\n0.666665 0.333333 0.916454 Mo\n0.333332 0.666666 0.083546 Mo\n0.666665 0.333333 0.320189 C\n0.333332 0.666666 0.679811 C\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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],
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"volume": 118.22149685506626,
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"spacegroup": 164
},
{
"id": "jvasp-39527",
"created_at": "2022-09-04T14:37:37.267588Z",
"updated_at": "2022-09-04T14:37:37.267611Z",
"structure_string": "Ge12 N8\n1.0\n7.097918 0.000000 0.000000\n0.000000 7.097918 0.000000\n-0.000000 -0.000000 7.097918\nGe N\n12 8\ndirect\n0.823699 0.823699 0.500000 Ge\n0.176301 0.500000 0.176301 Ge\n0.823699 0.500000 0.823699 Ge\n0.823699 0.500000 0.176301 Ge\n0.500000 0.823699 0.823699 Ge\n0.500000 0.176301 0.176301 Ge\n0.176301 0.500000 0.823699 Ge\n0.500000 0.823699 0.176301 Ge\n0.823699 0.176301 0.500000 Ge\n0.176301 0.823699 0.500000 Ge\n0.176301 0.176301 0.500000 Ge\n0.500000 0.176301 0.823699 Ge\n0.722581 0.277419 0.277419 N\n0.722583 0.722583 0.277417 N\n0.277417 0.277417 0.277417 N\n0.277417 0.722583 0.722583 N\n0.722583 0.277417 0.722583 N\n0.277419 0.277419 0.722581 N\n0.722581 0.722581 0.722581 N\n0.277419 0.722581 0.277419 N\n",
"nsites": 20,
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"elements": [
"Ge",
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],
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"density": 4.5680796669890436,
"density_atomic": 0.05592900103647711,
"volume": 357.5962314605963,
"volume_molar": 10.767474205506259,
"formula_full": "Ge12 N8",
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"spacegroup": 221
},
{
"id": "jvasp-22737",
"created_at": "2022-09-04T14:37:37.982750Z",
"updated_at": "2022-09-04T14:37:37.982769Z",
"structure_string": "Si24 Os16\n1.0\n5.662492 0.000000 0.000000\n0.000000 9.057985 0.000000\n0.000000 0.000000 11.318249\nSi Os\n24 16\ndirect\n0.601913 0.107392 0.370242 Si\n0.554212 0.205986 0.074173 Si\n0.054213 0.294014 0.425827 Si\n0.945787 0.205986 0.925827 Si\n0.445787 0.294014 0.574173 Si\n0.945787 0.705986 0.574173 Si\n0.054213 0.794015 0.074173 Si\n0.554212 0.705986 0.425827 Si\n0.907965 0.563971 0.318488 Si\n0.407965 0.936030 0.181512 Si\n0.592034 0.563971 0.681512 Si\n0.092034 0.936030 0.818488 Si\n0.445787 0.794015 0.925827 Si\n0.592034 0.063971 0.818488 Si\n0.092034 0.436030 0.681512 Si\n0.101913 0.392608 0.129758 Si\n0.898086 0.107392 0.629758 Si\n0.398087 0.892608 0.629758 Si\n0.398087 0.392608 0.870242 Si\n0.101913 0.892608 0.370242 Si\n0.601913 0.607393 0.129758 Si\n0.907965 0.063971 0.181512 Si\n0.407965 0.436030 0.318488 Si\n0.898086 0.607393 0.870242 Si\n0.738996 0.813277 0.755424 Os\n0.761003 0.313277 0.255424 Os\n0.238996 0.686724 0.744576 Os\n0.238996 0.186723 0.755424 Os\n0.738996 0.313277 0.744576 Os\n0.261003 0.186723 0.244576 Os\n0.750000 0.963376 0.000000 Os\n0.250000 0.076176 0.500000 Os\n0.250000 0.036624 0.000000 Os\n0.750000 0.463376 0.500000 Os\n0.750000 0.423824 0.000000 Os\n0.250000 0.576177 0.000000 Os\n0.750000 0.923824 0.500000 Os\n0.261003 0.686724 0.255424 Os\n0.250000 0.536625 0.500000 Os\n0.761003 0.813277 0.244576 Os\n",
"nsites": 40,
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"elements": [
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"Os"
],
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"density": 10.634295750863089,
"density_atomic": 0.06890354217818681,
"volume": 580.5216790823133,
"volume_molar": 8.739958164163097,
"formula_full": "Si24 Os16",
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"formula_anonymous": "A2B3",
"energy_above_hull": 4.472429160000001,
"spacegroup": 60
}
]
}