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{
"id": "jvasp-35258",
"created_at": "2022-09-04T14:38:00.666812Z",
"updated_at": "2022-09-04T14:38:00.666848Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n5.647291 -0.000000 -2.516470\n0.000000 6.182812 -0.000000\n0.147831 -0.000000 7.926619\nK Cu Cl F\n4 2 4 4\ndirect\n0.122267 0.500000 0.244535 K\n0.622267 0.000000 0.244535 K\n0.877732 0.500000 0.755465 K\n0.377732 0.000000 0.755465 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.160030 0.000000 0.320060 Cl\n0.839969 0.000000 0.679941 Cl\n0.660030 0.500000 0.320060 Cl\n0.339970 0.500000 0.679941 Cl\n0.778319 0.221691 0.000000 F\n0.221681 0.778309 0.000000 F\n0.278319 0.278309 0.000000 F\n0.721681 0.721690 0.000000 F\n",
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"formula_full": "K4 Cu2 Cl4 F4",
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{
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"created_at": "2022-09-04T14:37:51.591537Z",
"updated_at": "2022-09-04T14:37:51.591560Z",
"structure_string": "Th2 Fe2 Si2 C1\n1.0\n0.000000 -3.988669 -0.000000\n4.227502 -1.994335 -3.499383\n4.283099 -1.994335 3.564185\nTh Fe Si C\n2 2 2 1\ndirect\n0.442297 0.816433 0.298969 Th\n0.557701 0.183566 0.701032 Th\n0.808174 0.308195 0.075456 Fe\n0.191824 0.691804 0.924545 Fe\n0.821978 0.625364 0.730678 Si\n0.178020 0.374635 0.269323 Si\n0.000000 0.000000 0.000000 C\n",
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"volume": 119.88264987085886,
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"formula_full": "Th2 Fe2 Si2 C1",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-12320",
"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
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"elements": [
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"N"
],
"chemical_system": "C-N-Pb-S",
"density": 4.0985673664057565,
"density_atomic": 0.05343038179281514,
"volume": 262.0232072135895,
"volume_molar": 11.271004544477737,
"formula_full": "Pb2 C4 S4 N4",
"formula_reduced": "PbC2(SN)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 15
},
{
"id": "jvasp-35457",
"created_at": "2022-09-04T14:37:31.926938Z",
"updated_at": "2022-09-04T14:37:31.926950Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n3.990864 0.000000 0.000000\n0.000000 3.990864 0.000000\n-1.995432 -1.995432 6.422503\nSr Cu O F\n2 1 2 2\ndirect\n0.365615 0.365615 0.731231 Sr\n0.634384 0.634384 0.268769 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.250000 0.749999 0.500000 F\n0.749999 0.250000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 5.012591894044191,
"density_atomic": 0.06843210003509023,
"volume": 102.29117616455696,
"volume_molar": 8.800169448127413,
"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0732315192857145,
"spacegroup": 139
},
{
"id": "jvasp-35403",
"created_at": "2022-09-04T14:37:30.148698Z",
"updated_at": "2022-09-04T14:37:30.148712Z",
"structure_string": "Y2 Re2 Si2 C1\n1.0\n0.000000 -3.995269 0.000000\n4.366733 -1.997635 -3.329377\n4.355413 -1.997635 3.624104\nY Re Si C\n2 2 2 1\ndirect\n0.427940 0.845087 0.299031 Y\n0.572058 0.154914 0.700967 Y\n0.793231 0.321134 0.092403 Re\n0.206767 0.678866 0.907596 Re\n0.857432 0.603464 0.681669 Si\n0.142566 0.396536 0.318329 Si\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 8.475361499356534,
"density_atomic": 0.0577740078321404,
"volume": 121.16175184415391,
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"formula_full": "Y2 Re2 Si2 C1",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"Cu",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.712175628308957,
"density_atomic": 0.03363890569272459,
"volume": 416.1847631989977,
"volume_molar": 17.902308758225942,
"formula_full": "Rb4 Cu2 Br4 Cl4",
"formula_reduced": "Rb2Cu(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
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{
"id": "jvasp-29750",
"created_at": "2022-09-04T14:37:13.087629Z",
"updated_at": "2022-09-04T14:37:13.087655Z",
"structure_string": "Hg1 C2 S2 N2\n1.0\n3.973256 -0.000332 -0.000016\n-1.987033 5.445417 -0.434872\n0.000029 0.074281 6.383516\nHg C S N\n1 2 2 2\ndirect\n0.002176 0.998920 -0.000555 Hg\n0.740306 0.474940 0.773638 C\n0.264436 0.522900 0.225238 C\n0.873898 0.742522 0.668476 S\n0.130876 0.255321 0.330403 S\n0.643251 0.280609 0.843183 N\n0.361456 0.717231 0.155694 N\n",
"nsites": 7,
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"elements": [
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"S",
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],
"chemical_system": "C-Hg-N-S",
"density": 3.8049108659988615,
"density_atomic": 0.050637263193965776,
"volume": 138.2381186990011,
"volume_molar": 11.892705845756753,
"formula_full": "Hg1 C2 S2 N2",
"formula_reduced": "HgC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.036558728571428,
"spacegroup": 12
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{
"id": "jvasp-35497",
"created_at": "2022-09-04T14:37:31.638062Z",
"updated_at": "2022-09-04T14:37:31.638090Z",
"structure_string": "Y2 Fe2 Si2 C1\n1.0\n-0.000000 -3.921889 -0.000000\n4.098355 -1.960945 -3.364814\n4.100721 -1.960945 3.395791\nY Fe Si C\n2 2 2 1\ndirect\n0.440345 0.825206 0.294101 Y\n0.559652 0.174794 0.705900 Y\n0.800031 0.305831 0.094106 Fe\n0.199966 0.694169 0.905895 Fe\n0.836318 0.609538 0.717822 Si\n0.163679 0.390461 0.282179 Si\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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],
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"density": 5.464276666214111,
"density_atomic": 0.06439955075585761,
"volume": 108.69641042275902,
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"formula_full": "Y2 Fe2 Si2 C1",
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{
"id": "jvasp-51412",
"created_at": "2022-09-04T14:37:13.219170Z",
"updated_at": "2022-09-04T14:37:13.219199Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n4.491826 0.000313 -0.000003\n-2.245641 3.889566 -0.000000\n0.000381 0.000219 6.974195\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333367 0.666684 0.251798 Zn\n0.666634 0.333317 0.748203 Zn\n0.333330 0.666665 0.749102 P\n0.666671 0.333335 0.250899 P\n0.333263 0.666631 0.526388 O\n0.666739 0.333369 0.473613 O\n",
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"elements": [
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"density_atomic": 0.057446346341301496,
"volume": 121.85283217859403,
"volume_molar": 10.483070105487867,
"formula_full": "Ca1 Zn2 P2 O2",
"formula_reduced": "CaZn2(PO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.0491113171428572,
"spacegroup": 164
},
{
"id": "jvasp-57437",
"created_at": "2022-09-04T14:37:28.044373Z",
"updated_at": "2022-09-04T14:37:28.044391Z",
"structure_string": "Y4 C2 N4 O4\n1.0\n1.856669 -3.215845 -0.000000\n1.856669 3.215845 -0.000000\n-0.000000 -0.000000 16.456862\nY C N O\n4 2 4 4\ndirect\n0.333334 0.666667 0.411193 Y\n0.666667 0.333334 0.911193 Y\n0.333334 0.666667 0.088807 Y\n0.666667 0.333334 0.588807 Y\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.000000 0.000000 0.675032 N\n0.000000 0.000000 0.175032 N\n0.000000 0.000000 0.824968 N\n0.000000 0.000000 0.324968 N\n0.333334 0.666667 0.948403 O\n0.666667 0.333334 0.051597 O\n0.666667 0.333334 0.448403 O\n0.333334 0.666667 0.551597 O\n",
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"elements": [
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],
"chemical_system": "C-N-O-Y",
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"density_atomic": 0.07123959114674552,
"volume": 196.51993750443597,
"volume_molar": 8.453362327129405,
"formula_full": "Y4 C2 N4 O4",
"formula_reduced": "Y2C(NO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 194
},
{
"id": "jvasp-35407",
"created_at": "2022-09-04T14:37:30.733161Z",
"updated_at": "2022-09-04T14:37:30.733178Z",
"structure_string": "Nd2 Re2 Si2 C1\n1.0\n0.000000 -4.077708 -0.000000\n4.426449 -2.038854 -3.436929\n4.410579 -2.038854 3.750722\nNd Re Si C\n2 2 2 1\ndirect\n0.428203 0.840653 0.302940 Nd\n0.571796 0.159348 0.697060 Nd\n0.796179 0.319261 0.088380 Re\n0.203819 0.680739 0.911620 Re\n0.850510 0.601146 0.697832 Si\n0.149488 0.398855 0.302167 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"density": 9.347828053990312,
"density_atomic": 0.05404862520874242,
"volume": 129.51300746254213,
"volume_molar": 11.14207944557656,
"formula_full": "Nd2 Re2 Si2 C1",
"formula_reduced": "Nd2Re2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-56203",
"created_at": "2022-09-04T14:37:29.349225Z",
"updated_at": "2022-09-04T14:37:29.349247Z",
"structure_string": "Ba1 Li2 Mg2 Ge2\n1.0\n4.456258 0.012031 7.984281\n2.086598 3.937573 7.984281\n0.019931 0.012031 9.143663\nBa Li Mg Ge\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.570368 0.570366 0.570367 Li\n0.429633 0.429632 0.429633 Li\n0.136093 0.136093 0.136093 Mg\n0.863908 0.863906 0.863907 Mg\n0.756968 0.756966 0.756967 Ge\n0.243033 0.243033 0.243033 Ge\n",
"nsites": 7,
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}