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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=901",
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"results": [
{
"id": "jvasp-22085",
"created_at": "2022-09-04T14:37:42.172946Z",
"updated_at": "2022-09-04T14:37:42.172976Z",
"structure_string": "Ca6 Mn2 N6\n1.0\n5.000764 0.000000 -0.000000\n-0.000000 6.432094 -1.272898\n0.000000 -0.006212 6.556833\nCa Mn N\n6 2 6\ndirect\n0.250000 0.905901 0.670021 Ca\n0.749999 0.608032 0.391967 Ca\n0.749999 0.670022 0.905901 Ca\n0.250000 0.391968 0.608032 Ca\n0.749999 0.094099 0.329978 Ca\n0.250000 0.329978 0.094098 Ca\n0.749999 0.197100 0.802899 Mn\n0.250000 0.802899 0.197100 Mn\n0.749999 0.934440 0.681353 N\n0.250000 0.626047 0.373953 N\n0.749999 0.373953 0.626047 N\n0.250000 0.681353 0.934440 N\n0.250000 0.065560 0.318647 N\n0.749999 0.318646 0.065560 N\n",
"nsites": 14,
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"elements": [
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"formula_full": "Ca6 Mn2 N6",
"formula_reduced": "Ca3MnN3",
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{
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"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
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"density_atomic": 0.08541873668365413,
"volume": 257.554733939421,
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"formula_full": "Ca6 Mn2 Zn2 O12",
"formula_reduced": "Ca3MnZnO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-98004",
"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.214811128904916,
"density_atomic": 0.08903273511199043,
"volume": 269.56377303035157,
"volume_molar": 6.763962437439454,
"formula_full": "Ca6 Mn4 O14",
"formula_reduced": "Ca3Mn2O7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 63
},
{
"id": "jvasp-9072",
"created_at": "2022-09-04T14:37:05.384207Z",
"updated_at": "2022-09-04T14:37:05.384233Z",
"structure_string": "Ca6 N4\n1.0\n5.437737 -0.006232 3.662536\n1.945718 5.077716 3.662536\n-0.009073 -0.006232 6.556147\nCa N\n6 4\ndirect\n0.750000 0.450446 0.049554 Ca\n0.049554 0.750001 0.450446 Ca\n0.450446 0.049555 0.750000 Ca\n0.950446 0.250001 0.549554 Ca\n0.250000 0.549555 0.950446 Ca\n0.549555 0.950447 0.250000 Ca\n0.853962 0.853962 0.853961 N\n0.646040 0.646040 0.646039 N\n0.146040 0.146040 0.146040 N\n0.353961 0.353961 0.353961 N\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-N",
"density": 2.7148407061829323,
"density_atomic": 0.05514144895378043,
"volume": 181.35178145902552,
"volume_molar": 10.921259550230099,
"formula_full": "Ca6 N4",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
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"spacegroup": 167
},
{
"id": "jvasp-11110",
"created_at": "2022-09-04T14:38:32.968493Z",
"updated_at": "2022-09-04T14:38:32.968520Z",
"structure_string": "Ca6 N4\n1.0\n1.945429 -3.369582 0.000000\n1.945429 3.369582 0.000000\n0.000000 0.000000 12.768970\nCa N\n6 4\ndirect\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.333333 0.666667 0.412375 Ca\n0.666667 0.333333 0.912375 Ca\n0.666667 0.333333 0.587625 Ca\n0.333333 0.666667 0.087625 Ca\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ca-N",
"density": 2.9409585334058437,
"density_atomic": 0.059734154742726184,
"volume": 167.40841220688233,
"volume_molar": 10.081570227179476,
"formula_full": "Ca6 N4",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.7478655520000002,
"spacegroup": 194
},
{
"id": "jvasp-9089",
"created_at": "2022-09-04T14:37:05.733167Z",
"updated_at": "2022-09-04T14:37:05.733189Z",
"structure_string": "Ca6 P6\n1.0\n3.813874 -6.605824 0.000000\n3.813874 6.605824 -0.000000\n-0.000000 0.000000 5.723078\nCa P\n6 6\ndirect\n0.356561 0.356561 0.500000 Ca\n0.643438 -0.000000 0.500000 Ca\n-0.000000 0.643438 0.500000 Ca\n0.690892 0.690892 0.000000 Ca\n0.309107 -0.000000 0.000000 Ca\n-0.000000 0.309107 0.000000 Ca\n0.666666 0.333333 0.203752 P\n0.666666 0.333333 0.796249 P\n0.333333 0.666666 0.796249 P\n0.333333 0.666666 0.203752 P\n0.000000 0.000000 0.698165 P\n0.000000 0.000000 0.301836 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "Ca-P",
"density": 2.4548343974111146,
"density_atomic": 0.04161292520460879,
"volume": 288.3719407130493,
"volume_molar": 14.471803485069648,
"formula_full": "Ca6 P6",
"formula_reduced": "CaP",
"formula_anonymous": "AB",
"energy_above_hull": 0.2305379599999999,
"spacegroup": 189
},
{
"id": "jvasp-98227",
"created_at": "2022-09-04T14:35:49.887183Z",
"updated_at": "2022-09-04T14:35:49.887209Z",
"structure_string": "Ca6 Ru4 O14\n1.0\n5.185529 -0.000000 -1.425853\n0.000000 5.589149 -0.000000\n0.000013 0.000000 10.142316\nCa Ru O\n6 4 14\ndirect\n0.733206 0.811584 0.000000 Ca\n0.266794 0.311584 0.000000 Ca\n0.933102 0.690942 0.377882 Ca\n0.066898 0.190942 0.622119 Ca\n0.444780 0.190942 0.377882 Ca\n0.555220 0.690942 0.622119 Ca\n0.850976 0.249823 0.197588 Ru\n0.346612 0.749823 0.197588 Ru\n0.653388 0.249823 0.802413 Ru\n0.149023 0.749823 0.802412 Ru\n0.522517 0.772758 0.398177 O\n0.477483 0.272758 0.601824 O\n0.065295 0.953142 0.235764 O\n0.843831 0.226278 0.000000 O\n0.156169 0.726278 0.000000 O\n0.365994 0.050355 0.840469 O\n0.634006 0.550355 0.159531 O\n0.474474 0.550355 0.840469 O\n0.525525 0.050355 0.159531 O\n0.829531 0.953142 0.764237 O\n0.170468 0.453142 0.235764 O\n0.934704 0.453142 0.764237 O\n0.124340 0.772758 0.601824 O\n0.875660 0.272758 0.398177 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ca-O-Ru",
"density": 4.90752669245554,
"density_atomic": 0.08164605330012627,
"volume": 293.9517469604729,
"volume_molar": 7.375911653516125,
"formula_full": "Ca6 Ru4 O14",
"formula_reduced": "Ca3Ru2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.3082822300000005,
"spacegroup": 36
},
{
"id": "jvasp-49721",
"created_at": "2022-09-04T14:37:16.875427Z",
"updated_at": "2022-09-04T14:37:16.875436Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.1421160086633595,
"density_atomic": 0.08571438360594634,
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"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-51910",
"created_at": "2022-09-04T14:37:16.900736Z",
"updated_at": "2022-09-04T14:37:16.900762Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.355092 0.006478 -0.267286\n-0.279036 6.348967 -0.267286\n0.006193 0.006478 6.360708\nCa Sc Co O\n6 2 2 12\ndirect\n0.749999 0.380415 0.119585 Ca\n0.119585 0.750000 0.380414 Ca\n0.380414 0.119586 0.750000 Ca\n0.619584 0.880415 0.249999 Ca\n0.880414 0.250001 0.619585 Ca\n0.249999 0.619586 0.880414 Ca\n0.250000 0.250000 0.250000 Sc\n0.749999 0.750001 0.749999 Sc\n0.499999 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.456847 0.791250 0.588060 O\n0.411939 0.543153 0.208750 O\n0.208750 0.411940 0.543152 O\n0.588060 0.456848 0.791249 O\n0.708750 0.043153 0.911939 O\n0.956847 0.088061 0.291249 O\n0.291249 0.956848 0.088060 O\n0.911939 0.708751 0.043151 O\n0.043151 0.911940 0.708750 O\n0.088060 0.291250 0.956848 O\n0.543152 0.208751 0.411939 O\n0.791249 0.588061 0.456847 O\n",
"nsites": 22,
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"elements": [
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"density": 4.141943829501862,
"density_atomic": 0.08571082063700325,
"volume": 256.6770430675601,
"volume_molar": 7.026114923697405,
"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
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"spacegroup": 167
},
{
"id": "jvasp-117268",
"created_at": "2022-09-04T14:38:47.125318Z",
"updated_at": "2022-09-04T14:38:47.125345Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.348228 0.007231 -0.266467\n-0.278189 6.342134 -0.266467\n0.006913 0.007231 6.353814\nCa Sc Co O\n6 2 2 12\ndirect\n0.380221 0.749999 0.119778 Ca\n0.750000 0.119778 0.380221 Ca\n0.119778 0.380221 0.749999 Ca\n0.880221 0.619778 0.249999 Ca\n0.250000 0.880221 0.619778 Ca\n0.619778 0.250000 0.880220 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.749999 0.749999 Sc\n0.500000 0.500000 0.499999 Co\n0.000000 0.000000 0.000000 Co\n0.791525 0.456830 0.587850 O\n0.543169 0.412148 0.208475 O\n0.412149 0.208475 0.543169 O\n0.456830 0.587851 0.791524 O\n0.043169 0.708475 0.912148 O\n0.087851 0.956830 0.291524 O\n0.956831 0.291524 0.087851 O\n0.708475 0.912148 0.043169 O\n0.912149 0.043169 0.708474 O\n0.291524 0.087851 0.956830 O\n0.208475 0.543169 0.412148 O\n0.587851 0.791524 0.456830 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density": 4.15533099674854,
"density_atomic": 0.08598784638576999,
"volume": 255.85011050632323,
"volume_molar": 7.003478995139242,
"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.8249207645454544,
"spacegroup": 167
},
{
"id": "jvasp-13367",
"created_at": "2022-09-04T14:36:59.793448Z",
"updated_at": "2022-09-04T14:36:59.793475Z",
"structure_string": "Ca6 Si2 O10\n1.0\n3.615073 -6.261491 -0.000000\n3.615073 6.261491 0.000000\n-0.000000 -0.000000 5.489152\nCa Si O\n6 2 10\ndirect\n0.151207 0.848792 0.231556 Ca\n0.697586 0.848792 0.231556 Ca\n0.848792 0.697586 0.731556 Ca\n0.151207 0.302413 0.231556 Ca\n0.302413 0.151207 0.731556 Ca\n0.848792 0.151207 0.731556 Ca\n0.333333 0.666667 0.765643 Si\n0.666667 0.333333 0.265644 Si\n0.666667 0.333333 0.570471 O\n0.791040 0.582080 0.165681 O\n0.208959 0.417919 0.665680 O\n0.333333 0.666667 0.070471 O\n0.208959 0.791040 0.665680 O\n0.000000 0.000000 0.973516 O\n0.000000 0.000000 0.473516 O\n0.417919 0.208959 0.165681 O\n0.582080 0.791040 0.665680 O\n0.791040 0.208959 0.165681 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 3.0513098186642944,
"density_atomic": 0.07243399190616948,
"volume": 248.50211242419283,
"volume_molar": 8.31397055653241,
"formula_full": "Ca6 Si2 O10",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
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"spacegroup": 186
},
{
"id": "jvasp-104633",
"created_at": "2022-09-04T14:36:44.213664Z",
"updated_at": "2022-09-04T14:36:44.213681Z",
"structure_string": "Ca6 Si2 O2\n1.0\n5.754947 -0.004043 -3.301665\n-1.921320 5.409524 -3.326559\n0.007913 0.004043 6.634783\nCa Si O\n6 2 2\ndirect\n0.792421 0.250000 0.542420 Ca\n0.207578 0.749999 0.457578 Ca\n0.271648 0.271647 0.499999 Ca\n0.728353 0.228353 -0.000000 Ca\n0.728352 0.728352 0.499999 Ca\n0.271648 0.771647 -0.000000 Ca\n0.748843 0.750000 -0.001157 Si\n0.251157 0.250000 0.001157 Si\n-0.000000 0.499999 0.499999 O\n0.500000 0.000000 0.499999 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 2.6395750344319846,
"density_atomic": 0.048369032440652104,
"volume": 206.74385025728625,
"volume_molar": 12.4504056751374,
"formula_full": "Ca6 Si2 O2",
"formula_reduced": "Ca3SiO",
"formula_anonymous": "ABC3",
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"spacegroup": 74
}
]
}