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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3795",
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"results": [
{
"id": "jvasp-68154",
"created_at": "2022-09-04T14:35:51.756799Z",
"updated_at": "2022-09-04T14:35:51.756816Z",
"structure_string": "Ca1 Mn2 Be1\n1.0\n-1.997828 1.997828 4.030562\n1.997828 -1.997828 4.030562\n1.997828 1.997828 -4.030562\nCa Mn Be\n1 2 1\ndirect\n0.750000 0.250000 0.500001 Ca\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500001 Mn\n0.500000 0.500000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
"chemical_system": "Be-Ca-Mn",
"density": 4.102157193828374,
"density_atomic": 0.0621610301068598,
"volume": 64.34899796743521,
"volume_molar": 9.687968088121218,
"formula_full": "Ca1 Mn2 Be1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-116963",
"created_at": "2022-09-04T14:38:47.717465Z",
"updated_at": "2022-09-04T14:38:47.717488Z",
"structure_string": "Ca1 Mn28\n1.0\n7.054808 -0.000000 -2.494251\n-3.527404 6.109643 -2.494251\n-0.000000 -0.000000 7.482754\nCa Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Ca\n0.621422 0.621421 0.821240 Mn\n0.199819 0.000000 0.378579 Mn\n0.000000 0.199819 0.378579 Mn\n0.800181 0.800180 0.178760 Mn\n0.800181 0.178759 0.800181 Mn\n0.000000 0.378579 0.199819 Mn\n0.199819 0.378579 0.000000 Mn\n0.378579 0.000000 0.199819 Mn\n0.178760 0.800180 0.800181 Mn\n0.378579 0.199819 0.000000 Mn\n0.605849 0.287517 0.605848 Mn\n0.287518 0.605848 0.605848 Mn\n0.821241 0.621421 0.621421 Mn\n0.605849 0.605848 0.287518 Mn\n0.000000 0.681669 0.394151 Mn\n0.318331 0.318331 0.712482 Mn\n0.318331 0.712482 0.318331 Mn\n0.000000 0.394151 0.681669 Mn\n0.681669 0.394151 0.000000 Mn\n0.394152 0.000000 0.681669 Mn\n0.712483 0.318331 0.318331 Mn\n0.394152 0.681669 0.000000 Mn\n0.378004 0.378003 0.378003 Mn\n0.000000 0.000000 0.621996 Mn\n0.000000 0.621996 0.000000 Mn\n0.621997 0.000000 0.000000 Mn\n0.681669 0.000000 0.394151 Mn\n0.621422 0.821240 0.621421 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ca",
"Mn"
],
"chemical_system": "Ca-Mn",
"density": 8.126210290296271,
"density_atomic": 0.08991569328731767,
"volume": 322.52434408010464,
"volume_molar": 6.697541374403665,
"formula_full": "Ca1 Mn28",
"formula_reduced": "CaMn28",
"formula_anonymous": "AB28",
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"spacegroup": 217
},
{
"id": "jvasp-40365",
"created_at": "2022-09-04T14:37:50.932268Z",
"updated_at": "2022-09-04T14:37:50.932289Z",
"structure_string": "Ca1 Mg1 Tl2\n1.0\n0.000000 3.739681 3.739681\n3.739681 0.000000 3.739681\n3.739681 3.739681 0.000000\nCa Mg Tl\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750001 0.750001 0.750001 Mg\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Tl"
],
"chemical_system": "Ca-Mg-Tl",
"density": 7.511279202931382,
"density_atomic": 0.038240743023640125,
"volume": 104.60047801705191,
"volume_molar": 15.747970054549306,
"formula_full": "Ca1 Mg1 Tl2",
"formula_reduced": "CaMgTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-21041",
"created_at": "2022-09-04T14:38:32.056194Z",
"updated_at": "2022-09-04T14:38:32.056234Z",
"structure_string": "Ca4 Mg4 Sn4\n1.0\n4.681713 0.000000 0.000000\n0.000000 7.826301 0.000000\n0.000000 0.000000 8.763488\nCa Mg Sn\n4 4 4\ndirect\n0.749999 0.480103 0.683537 Ca\n0.749999 0.980103 0.816463 Ca\n0.250000 0.519897 0.316463 Ca\n0.250000 0.019897 0.183537 Ca\n0.749999 0.855560 0.436777 Mg\n0.250000 0.144440 0.563223 Mg\n0.250000 0.644439 0.936777 Mg\n0.749999 0.355560 0.063223 Mg\n0.749999 0.735434 0.116059 Sn\n0.250000 0.264565 0.883941 Sn\n0.749999 0.235435 0.383941 Sn\n0.250000 0.764565 0.616059 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 3.7874115512647104,
"density_atomic": 0.03737170533933265,
"volume": 321.09853941747593,
"volume_molar": 16.114171685020406,
"formula_full": "Ca4 Mg4 Sn4",
"formula_reduced": "CaMgSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-78750",
"created_at": "2022-09-04T14:36:32.849701Z",
"updated_at": "2022-09-04T14:36:32.849731Z",
"structure_string": "Ca1 Mg1 Sn1\n1.0\n4.267120 -0.000000 2.463623\n1.422373 4.023079 2.463623\n-0.000000 -0.000000 4.927245\nCa Mg Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 3.5943739962940118,
"density_atomic": 0.035466936732556555,
"volume": 84.58582207485027,
"volume_molar": 16.97959089450212,
"formula_full": "Ca1 Mg1 Sn1",
"formula_reduced": "CaMgSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0849733333333333,
"spacegroup": 216
},
{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.003751229879091,
"density_atomic": 0.0809268519150431,
"volume": 345.99146435838577,
"volume_molar": 7.441461786159722,
"formula_full": "Ca4 Mg4 Si4 O16",
"formula_reduced": "CaMgSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4170902957142857,
"spacegroup": 62
},
{
"id": "jvasp-51974",
"created_at": "2022-09-04T14:37:37.024337Z",
"updated_at": "2022-09-04T14:37:37.024363Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n5.203492 0.000000 0.000000\n0.000000 6.798789 0.000000\n0.000000 0.000000 9.124987\nCa Mg Si O\n4 4 4 16\ndirect\n0.023107 0.750000 0.355001 Ca\n0.976893 0.250000 0.644999 Ca\n0.523106 0.250000 0.144999 Ca\n0.476893 0.750000 0.855001 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.968841 0.750000 0.680708 Si\n0.531159 0.750000 0.180708 Si\n0.468841 0.250000 0.819292 Si\n0.031159 0.250000 0.319292 Si\n0.313996 0.441842 0.881821 O\n0.441883 0.250000 0.638096 O\n0.058117 0.250000 0.138096 O\n0.313996 0.058158 0.881821 O\n0.813996 0.941842 0.618180 O\n0.941882 0.750000 0.861904 O\n0.269206 0.750000 0.620405 O\n0.186004 0.441842 0.381821 O\n0.769206 0.250000 0.879596 O\n0.686003 0.558158 0.118179 O\n0.186004 0.058158 0.381821 O\n0.230794 0.750000 0.120404 O\n0.686003 0.941842 0.118179 O\n0.730794 0.250000 0.379596 O\n0.813996 0.558158 0.618180 O\n0.558117 0.750000 0.361904 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.21936811016686,
"density_atomic": 0.08673598656236682,
"volume": 322.81871815531633,
"volume_molar": 6.943070573907437,
"formula_full": "Ca4 Mg4 Si4 O16",
"formula_reduced": "CaMgSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4227174385714283,
"spacegroup": 62
},
{
"id": "jvasp-57277",
"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 2.8329955609770483,
"density_atomic": 0.07878395997677567,
"volume": 253.85878046617228,
"volume_molar": 7.64386654564614,
"formula_full": "Ca2 Mg2 Si4 O12",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.022422767,
"spacegroup": 15
},
{
"id": "jvasp-88736",
"created_at": "2022-09-04T14:35:55.571582Z",
"updated_at": "2022-09-04T14:35:55.571608Z",
"structure_string": "Ca4 Mg4 Si8 O24\n1.0\n9.772219 0.000000 -0.516764\n0.000000 8.296041 0.000000\n0.309195 0.000000 5.371853\nCa Mg Si O\n4 4 8 24\ndirect\n0.730051 0.445647 0.600516 Ca\n0.269950 0.945647 0.899484 Ca\n0.269950 0.554353 0.399484 Ca\n0.730051 0.054353 0.100516 Ca\n0.233840 0.333521 0.879080 Mg\n0.766161 0.833521 0.620920 Mg\n0.766160 0.666479 0.120920 Mg\n0.233840 0.166479 0.379080 Mg\n0.036805 0.847696 0.271090 Si\n0.963196 0.347696 0.228911 Si\n0.036805 0.652304 0.771089 Si\n0.963196 0.152304 0.728911 Si\n0.499742 0.669944 0.964188 Si\n0.499741 0.830056 0.464188 Si\n0.500259 0.330056 0.035812 Si\n0.500259 0.169944 0.535812 Si\n0.370452 0.310276 0.560996 O\n0.902159 0.271092 0.961225 O\n0.097842 0.771092 0.538775 O\n0.128574 0.352986 0.216545 O\n0.871426 0.852986 0.283456 O\n0.871426 0.647014 0.783455 O\n0.128575 0.147014 0.716545 O\n0.370452 0.189724 0.060996 O\n0.629549 0.689724 0.439005 O\n0.629549 0.810276 0.939004 O\n0.385876 0.490782 0.029005 O\n0.117975 0.010872 0.214943 O\n0.614124 0.509217 0.970995 O\n0.385876 0.009217 0.529005 O\n0.587494 0.273598 0.298382 O\n0.412507 0.773598 0.201619 O\n0.412507 0.726402 0.701619 O\n0.587494 0.226402 0.798381 O\n0.902158 0.228908 0.461225 O\n0.882026 0.510872 0.285058 O\n0.882026 0.989128 0.785057 O\n0.117975 0.489128 0.714942 O\n0.614124 0.990782 0.470995 O\n0.097842 0.728908 0.038775 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.292759466971724,
"density_atomic": 0.09156972698170464,
"volume": 436.82558983704166,
"volume_molar": 6.576562973921726,
"formula_full": "Ca4 Mg4 Si8 O24",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.022734767,
"spacegroup": 14
},
{
"id": "jvasp-21060",
"created_at": "2022-09-04T14:37:38.382918Z",
"updated_at": "2022-09-04T14:37:38.382946Z",
"structure_string": "Ca4 Mg4 Si4\n1.0\n4.421945 -0.000000 0.000000\n0.000000 7.452786 0.000000\n0.000000 0.000000 8.296266\nCa Mg Si\n4 4 4\ndirect\n0.250000 0.019385 0.180820 Ca\n0.750001 0.980616 0.819180 Ca\n0.250000 0.519385 0.319180 Ca\n0.750001 0.480616 0.680820 Ca\n0.750001 0.855349 0.436294 Mg\n0.250000 0.644652 0.936294 Mg\n0.750001 0.355348 0.063706 Mg\n0.250000 0.144652 0.563706 Mg\n0.250000 0.269398 0.884922 Si\n0.750001 0.230602 0.384922 Si\n0.250000 0.769399 0.615079 Si\n0.750001 0.730602 0.115078 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mg",
"Si"
],
"chemical_system": "Ca-Mg-Si",
"density": 2.2464059754237176,
"density_atomic": 0.04389010201132853,
"volume": 273.4101642530397,
"volume_molar": 13.720954119554378,
"formula_full": "Ca4 Mg4 Si4",
"formula_reduced": "CaMgSi",
"formula_anonymous": "ABC",
"energy_above_hull": 0.3752726899999998,
"spacegroup": 62
},
{
"id": "jvasp-2994",
"created_at": "2022-09-04T14:36:38.523805Z",
"updated_at": "2022-09-04T14:36:38.523831Z",
"structure_string": "Ca1 Mg2 Sb2\n1.0\n2.331295 -4.037921 0.000000\n2.331295 4.037921 0.000000\n0.000000 0.000000 7.541484\nCa Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.368473 Mg\n0.333334 0.666668 0.631527 Mg\n0.333334 0.666668 0.243201 Sb\n0.666668 0.333334 0.756799 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sb"
],
"chemical_system": "Ca-Mg-Sb",
"density": 3.885235285033992,
"density_atomic": 0.035215036634095316,
"volume": 141.98480188883244,
"volume_molar": 17.101049255105256,
"formula_full": "Ca1 Mg2 Sb2",
"formula_reduced": "Ca(MgSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0709681439999997,
"spacegroup": 164
},
{
"id": "jvasp-106119",
"created_at": "2022-09-04T14:35:48.276742Z",
"updated_at": "2022-09-04T14:35:48.276758Z",
"structure_string": "Ca1 Mg1 S2\n1.0\n3.692719 0.002653 5.551865\n1.679714 3.288577 5.551865\n0.004331 0.002653 6.667786\nCa Mg S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500002 Mg\n0.243155 0.243155 0.243156 S\n0.756845 0.756844 0.756847 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Mg-S",
"density": 2.6399945663857247,
"density_atomic": 0.04948423549338713,
"volume": 80.83382435067716,
"volume_molar": 12.169816710222337,
"formula_full": "Ca1 Mg1 S2",
"formula_reduced": "CaMgS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1314098674999999,
"spacegroup": 166
}
]
}