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{
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{
"id": "jvasp-106375",
"created_at": "2022-09-04T14:38:40.223907Z",
"updated_at": "2022-09-04T14:38:40.223940Z",
"structure_string": "Ca2 Ga2 Cu2\n1.0\n4.336700 0.008025 3.404636\n2.057073 3.817784 3.404636\n0.031441 0.018813 7.202522\nCa Ga Cu\n2 2 2\ndirect\n0.552723 0.552720 0.693335 Ca\n0.447278 0.447276 0.306667 Ca\n0.830493 0.830491 0.106847 Ga\n0.169507 0.169506 0.893155 Ga\n0.164349 0.164348 0.272130 Cu\n0.835652 0.835649 0.727872 Cu\n",
"nsites": 6,
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],
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"formula_full": "Ca2 Ga2 Cu2",
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"spacegroup": 12
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{
"id": "jvasp-15694",
"created_at": "2022-09-04T14:36:56.526935Z",
"updated_at": "2022-09-04T14:36:56.526959Z",
"structure_string": "Ca2 Ga2\n1.0\n3.797821 0.000000 -1.391130\n0.000000 4.410162 0.000000\n0.066543 -0.000000 6.061305\nCa Ga\n2 2\ndirect\n0.645568 0.250000 0.291136 Ca\n0.354431 0.750000 0.708863 Ca\n0.929919 0.250000 0.859839 Ga\n0.070080 0.750000 0.140160 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Ga",
"density": 3.577562897674658,
"density_atomic": 0.03924297111136623,
"volume": 101.9290814818415,
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"formula_full": "Ca2 Ga2",
"formula_reduced": "CaGa",
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"spacegroup": 63
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{
"id": "jvasp-113786",
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"structure_string": "Ca2 Ga1 Si1\n1.0\n5.916616 0.001346 0.000000\n-4.261171 4.104725 0.000000\n0.000000 0.000000 4.098433\nCa Ga Si\n2 1 1\ndirect\n0.360335 0.639664 0.500000 Ca\n0.640928 0.359073 0.000000 Ca\n0.069266 0.930733 0.500000 Ga\n0.929473 0.070529 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ca-Ga-Si",
"density": 2.9682784091554995,
"density_atomic": 0.040177429545736686,
"volume": 99.55838502427163,
"volume_molar": 14.988865211360995,
"formula_full": "Ca2 Ga1 Si1",
"formula_reduced": "Ca2GaSi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3068804412499999,
"spacegroup": 38
},
{
"id": "jvasp-109504",
"created_at": "2022-09-04T14:38:28.090583Z",
"updated_at": "2022-09-04T14:38:28.090609Z",
"structure_string": "Ca2 Ga1 Hg1\n1.0\n4.541788 -0.000000 2.622203\n1.513929 4.282039 2.622203\n-0.000000 -0.000000 5.244405\nCa Ga Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"Ca",
"Ga",
"Hg"
],
"chemical_system": "Ca-Ga-Hg",
"density": 5.705911181554406,
"density_atomic": 0.039218076704362725,
"volume": 101.99378287092364,
"volume_molar": 15.355522927339475,
"formula_full": "Ca2 Ga1 Hg1",
"formula_reduced": "Ca2GaHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-92360",
"created_at": "2022-09-04T14:36:00.572246Z",
"updated_at": "2022-09-04T14:36:00.572272Z",
"structure_string": "Ca2 Ga1 Cu2\n1.0\n3.951522 0.000000 -1.603258\n-1.071401 4.673695 -2.640664\n-0.019583 -0.033118 5.622986\nCa Ga Cu\n2 1 2\ndirect\n0.802163 0.302162 0.604324 Ca\n0.197838 0.697837 0.395676 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.737357 -0.000000 Cu\n0.500000 0.262642 -0.000000 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ga",
"Cu"
],
"chemical_system": "Ca-Cu-Ga",
"density": 4.452403535227308,
"density_atomic": 0.04840398601067705,
"volume": 103.29727801543223,
"volume_molar": 12.441414966675726,
"formula_full": "Ca2 Ga1 Cu2",
"formula_reduced": "Ca2GaCu2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-100030",
"created_at": "2022-09-04T14:36:36.010027Z",
"updated_at": "2022-09-04T14:36:36.010050Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n5.957486 0.009507 0.000000\n-4.632593 3.745772 0.000000\n0.000000 0.000000 4.659178\nCa Ga Ag\n2 1 1\ndirect\n0.357276 0.642724 0.000000 Ca\n0.645381 0.354620 0.500000 Ca\n0.928283 0.071718 0.500000 Ga\n0.069062 0.930938 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
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"density": 4.108403537784802,
"density_atomic": 0.038396358000354056,
"volume": 104.17654716010085,
"volume_molar": 15.68414577222264,
"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-59907",
"created_at": "2022-09-04T14:37:08.975200Z",
"updated_at": "2022-09-04T14:37:08.975210Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n6.882369 0.019978 0.012223\n3.423647 6.135918 0.017815\n3.425714 1.857738 5.846611\nCa Fe S\n2 4 8\ndirect\n0.999992 0.000015 0.000000 Ca\n0.000006 0.500004 0.499981 Ca\n0.499985 -0.000006 0.499999 Fe\n0.500006 0.000004 0.999980 Fe\n0.000026 0.999992 0.499998 Fe\n0.499995 0.500009 0.499999 Fe\n0.270483 0.760133 0.698910 S\n0.698947 0.761967 0.261951 S\n0.270492 0.198876 0.260143 S\n0.722910 0.238014 0.737998 S\n0.729526 0.801133 0.739819 S\n0.301048 0.238042 0.738028 S\n0.277109 0.761990 0.261978 S\n0.729512 0.239840 0.301134 S\n",
"nsites": 14,
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"elements": [
"Ca",
"Fe",
"S"
],
"chemical_system": "Ca-Fe-S",
"density": 3.779012010745043,
"density_atomic": 0.05688866680907376,
"volume": 246.09471069142714,
"volume_molar": 10.585835629108939,
"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1622359171428567,
"spacegroup": 74
},
{
"id": "jvasp-58482",
"created_at": "2022-09-04T14:37:59.574124Z",
"updated_at": "2022-09-04T14:37:59.574154Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n5.950471 -0.000000 -3.124074\n-1.640178 5.719960 -3.124073\n0.077733 0.103155 7.377075\nCa Fe S\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.791679 0.810502 0.583360 S\n0.727142 0.208321 0.916640 S\n0.189498 0.208321 0.916640 S\n0.208320 0.189499 0.416640 S\n0.208320 0.727143 0.416641 S\n0.272857 0.791680 0.083360 S\n0.791679 0.272858 0.583360 S\n0.810501 0.791680 0.083360 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Ca-Fe-S",
"density": 3.6481154407628233,
"density_atomic": 0.054918169934494894,
"volume": 254.9247365070408,
"volume_molar": 10.965661760366505,
"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-10643",
"created_at": "2022-09-04T14:37:28.440653Z",
"updated_at": "2022-09-04T14:37:28.440669Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n6.306736 -0.221863 -0.156881\n2.961229 5.128999 -0.000000\n2.961229 1.709667 4.835666\nCa Fe O\n2 4 8\ndirect\n0.986208 0.004598 0.004597 Ca\n0.118731 0.627090 0.627090 Ca\n0.280907 0.239698 0.239698 Fe\n0.616045 0.126996 0.628480 Fe\n0.616046 0.628480 0.126996 Fe\n0.616045 0.628480 0.628480 Fe\n0.423570 0.362596 0.362596 O\n0.423570 0.362596 0.851238 O\n0.423570 0.851238 0.362596 O\n0.943787 0.352071 0.352071 O\n0.395454 0.868182 0.868183 O\n0.802023 0.439410 0.879285 O\n0.802023 0.879285 0.439410 O\n0.802023 0.879285 0.879285 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Fe-O",
"density": 4.445639061185693,
"density_atomic": 0.08685622241314876,
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"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.36812506,
"spacegroup": 160
},
{
"id": "jvasp-10060",
"created_at": "2022-09-04T14:38:16.742685Z",
"updated_at": "2022-09-04T14:38:16.742711Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n6.105349 -0.032995 -0.086058\n3.024100 5.303884 -0.086058\n2.972883 1.716396 4.854698\nCa Fe O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.988354 0.988351 0.011647 Fe\n0.261648 0.261647 0.238352 Fe\n0.625001 0.624999 0.124999 Fe\n0.625000 0.625000 0.625000 Fe\n0.403458 0.403458 0.330367 O\n0.415280 0.855842 0.364438 O\n0.403457 0.403458 0.862717 O\n0.855843 0.415280 0.364438 O\n0.394158 0.834720 0.885561 O\n0.834720 0.394158 0.885561 O\n0.846543 0.846541 0.387282 O\n0.846542 0.846542 0.919632 O\n",
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],
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"density": 4.49234629175529,
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"volume": 159.51005766672353,
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"formula_full": "Ca2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-9964",
"created_at": "2022-09-04T14:37:17.375524Z",
"updated_at": "2022-09-04T14:37:17.375542Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n3.082061 0.000000 0.000000\n-1.541031 4.850193 -0.000000\n-0.000000 -0.000000 9.765646\nCa Fe O\n2 4 8\ndirect\n0.387240 0.774480 0.750000 Ca\n0.612760 0.225520 0.250000 Ca\n0.870502 0.741005 0.066188 Fe\n0.129498 0.258994 0.933812 Fe\n0.870502 0.741005 0.433812 Fe\n0.129498 0.258994 0.566188 Fe\n0.227831 0.455663 0.394585 O\n0.772168 0.544337 0.605415 O\n0.772168 0.544337 0.894586 O\n0.227831 0.455663 0.105415 O\n0.931353 0.862706 0.250000 O\n0.068647 0.137293 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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"formula_full": "Ca2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-11031",
"created_at": "2022-09-04T14:37:16.912841Z",
"updated_at": "2022-09-04T14:37:16.912859Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n2.926509 0.001814 0.002209\n1.458984 6.866941 -0.145194\n1.455620 2.486637 7.791117\nCa Fe O\n2 4 8\ndirect\n0.381097 0.086793 0.150834 Ca\n0.612913 0.947338 0.826790 Ca\n0.587353 0.625218 0.199985 Fe\n0.159711 0.216916 0.463563 Fe\n0.842695 0.801743 0.512764 Fe\n0.406351 0.402947 0.784224 Fe\n0.839169 0.589022 0.732535 O\n0.438419 0.752135 0.370912 O\n0.562529 0.289539 0.585328 O\n0.149406 0.432014 0.269056 O\n0.066338 0.807692 0.059567 O\n0.769978 0.104757 0.355140 O\n0.933643 0.223844 0.908714 O\n0.217157 0.945657 0.619929 O\n",
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"formula_full": "Ca2 Fe4 O8",
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