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{
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"results": [
{
"id": "jvasp-10501",
"created_at": "2022-09-04T14:36:51.051831Z",
"updated_at": "2022-09-04T14:36:51.051843Z",
"structure_string": "Ba2 Mg1 B2 O6\n1.0\n4.872991 -0.010905 4.055829\n1.894721 4.489564 4.055829\n-0.016477 -0.010905 6.339993\nBa Mg B O\n2 1 2 6\ndirect\n0.776649 0.776651 0.776650 Ba\n0.223350 0.223351 0.223350 Ba\n0.000000 0.000000 0.000000 Mg\n0.410185 0.410186 0.410185 B\n0.589814 0.589815 0.589815 B\n0.292266 0.739971 0.739971 O\n0.739970 0.739971 0.292267 O\n0.739970 0.292268 0.739971 O\n0.260029 0.707733 0.260029 O\n0.260028 0.260030 0.707733 O\n0.707733 0.260030 0.260029 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.967015537548166,
"density_atomic": 0.0789847778780486,
"volume": 139.26734106898226,
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"formula_full": "Ba2 Mg1 B2 O6",
"formula_reduced": "Ba2Mg(BO3)2",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-46766",
"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
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"density_atomic": 0.08672475780453723,
"volume": 253.67611921827717,
"volume_molar": 6.943969533559119,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.6724923128526643,
"spacegroup": 5
},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Hg",
"S",
"F"
],
"chemical_system": "F-Hg-Ni-S",
"density": 7.0292411315570025,
"density_atomic": 0.07006113571613695,
"volume": 314.0114669156414,
"volume_molar": 8.595551154636707,
"formula_full": "Ni4 Hg4 S2 F12",
"formula_reduced": "Ni2Hg2SF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 0.0,
"spacegroup": 227
},
{
"id": "jvasp-9754",
"created_at": "2022-09-04T14:38:12.545389Z",
"updated_at": "2022-09-04T14:38:12.545424Z",
"structure_string": "Tl2 Sn1 As2 S6\n1.0\n3.377047 -5.849216 -0.000000\n3.377047 5.849216 0.000000\n0.000000 -0.000000 7.241297\nTl Sn As S\n2 1 2 6\ndirect\n0.666668 0.333333 0.611914 Tl\n0.333333 0.666668 0.388086 Tl\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666668 0.928537 As\n0.666668 0.333333 0.071463 As\n0.664516 0.776588 0.769024 S\n0.223413 0.887929 0.769024 S\n0.112072 0.335485 0.769024 S\n0.335485 0.223413 0.230977 S\n0.776588 0.112072 0.230977 S\n0.887929 0.664516 0.230977 S\n",
"nsites": 11,
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"elements": [
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"S"
],
"chemical_system": "As-S-Sn-Tl",
"density": 5.048267285557568,
"density_atomic": 0.03845134758520663,
"volume": 286.0757994404343,
"volume_molar": 15.661715747816586,
"formula_full": "Tl2 Sn1 As2 S6",
"formula_reduced": "Tl2Sn(AsS3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-117427",
"created_at": "2022-09-04T14:38:26.535229Z",
"updated_at": "2022-09-04T14:38:26.535250Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.2879282722460004,
"density_atomic": 0.09290574374298344,
"volume": 236.79913763847907,
"volume_molar": 6.481989721388795,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.390406422675026,
"spacegroup": 2
},
{
"id": "jvasp-45841",
"created_at": "2022-09-04T14:38:08.025914Z",
"updated_at": "2022-09-04T14:38:08.025933Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n5.244357 0.040848 0.083761\n-2.577595 -5.652878 -0.069956\n-2.487509 0.023467 -8.293953\nLi V C O\n4 2 4 12\ndirect\n0.213401 0.459738 0.167409 Li\n0.796386 0.960005 0.333312 Li\n0.509461 0.051880 0.667223 Li\n0.592335 0.552099 0.833119 Li\n0.866928 0.505880 0.500227 V\n0.116856 0.005968 0.000227 V\n0.840825 0.602948 0.199658 C\n0.391705 0.102832 0.300758 C\n-0.005727 0.908995 0.699690 C\n0.044507 0.408945 0.800780 C\n0.788145 0.908501 0.754775 O\n0.956669 0.862228 0.551582 O\n0.245821 0.954953 0.805736 O\n0.190236 0.454896 0.694788 O\n0.548958 0.149504 0.448852 O\n0.491202 0.056859 0.194627 O\n0.131101 0.103439 0.245782 O\n0.849630 0.649894 0.051529 O\n0.046565 0.556973 0.305537 O\n0.154650 0.362134 0.948895 O\n0.635365 0.603311 0.254971 O\n0.783375 0.408478 0.745609 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.51752442478324,
"density_atomic": 0.09022320825391394,
"volume": 243.83969962679336,
"volume_molar": 6.674713609221224,
"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-45808",
"created_at": "2022-09-04T14:38:08.030190Z",
"updated_at": "2022-09-04T14:38:08.030217Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.906680 4.870972 0.135227\n-2.906680 4.870972 -0.135227\n-0.168183 0.000000 9.269872\nLi Mn Si O\n4 2 4 12\ndirect\n0.598965 0.718746 0.880243 Li\n0.281254 0.401035 0.380243 Li\n0.718747 0.598964 0.619756 Li\n0.401035 0.281253 0.119756 Li\n0.252131 0.252130 0.750000 Mn\n0.747870 0.747869 0.250000 Mn\n0.136671 0.796773 0.632413 Si\n0.203227 0.863329 0.132413 Si\n0.796773 0.136670 0.867587 Si\n0.863329 0.203226 0.367587 Si\n0.761217 0.513087 0.417011 O\n0.486913 0.238782 0.917011 O\n0.000000 0.000000 0.000000 O\n0.120122 0.120122 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.368149 0.851449 0.704766 O\n0.513087 0.761217 0.082989 O\n0.238783 0.486912 0.582989 O\n0.148550 0.631851 0.204766 O\n0.851450 0.368148 0.795234 O\n0.879878 0.879877 0.750000 O\n0.631852 0.148550 0.295234 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7935965669080702,
"density_atomic": 0.0837412955031254,
"volume": 262.7138721442268,
"volume_molar": 7.1913632620780765,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-45900",
"created_at": "2022-09-04T14:38:05.142701Z",
"updated_at": "2022-09-04T14:38:05.142715Z",
"structure_string": "Li2 Fe1 C2 O6\n1.0\n4.941055 0.154657 0.201127\n-2.673726 -1.213924 -4.469202\n-2.295463 5.419934 -0.099010\nLi Fe C O\n2 1 2 6\ndirect\n0.500001 0.499999 0.500000 Li\n0.500003 0.000000 0.499999 Li\n0.000001 0.000000 -0.000001 Fe\n0.155965 0.577982 0.760116 C\n0.844038 0.422018 0.239883 C\n0.001139 0.710151 0.757663 O\n0.001124 0.290989 0.757663 O\n0.457373 0.728673 0.740557 O\n0.542631 0.271328 0.259442 O\n0.998881 0.709010 0.242336 O\n0.998864 0.289849 0.242336 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 2.6622488573480902,
"density_atomic": 0.09294421295816176,
"volume": 118.35056374033292,
"volume_molar": 6.479306853360336,
"formula_full": "Li2 Fe1 C2 O6",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.3073460454545454,
"spacegroup": 12
},
{
"id": "jvasp-46790",
"created_at": "2022-09-04T14:38:07.149167Z",
"updated_at": "2022-09-04T14:38:07.149195Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n5.090984 0.003029 0.000000\n-2.555784 4.402964 -0.000000\n0.000000 0.000000 9.987324\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147994 0.647993 0.750000 Li\n0.352006 0.852005 0.250000 Li\n0.647994 0.147994 0.750000 Li\n0.852005 0.352006 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.163623 0.836376 0.500000 Cr\n0.336377 0.663622 0.000000 Cr\n0.663622 0.336377 0.000000 Cr\n0.836377 0.163623 0.500000 Cr\n0.505946 0.165724 0.392588 O\n0.828949 0.828949 0.398959 O\n0.334276 0.994053 0.892588 O\n0.671051 0.671050 0.898959 O\n0.328949 0.328949 0.101041 O\n0.005946 0.665724 0.107412 O\n0.494054 0.834275 0.607412 O\n0.165724 0.505946 0.392588 O\n0.994053 0.334276 0.892588 O\n0.834275 0.494054 0.607412 O\n0.171051 0.171051 0.601041 O\n0.665724 0.005946 0.107412 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density": 3.8814968635770883,
"density_atomic": 0.09823736646183573,
"volume": 223.94737147749973,
"volume_molar": 6.130193608497784,
"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.996172193939393,
"spacegroup": 64
},
{
"id": "jvasp-45901",
"created_at": "2022-09-04T14:38:07.287382Z",
"updated_at": "2022-09-04T14:38:07.287414Z",
"structure_string": "Li4 Co4 Sn2 O12\n1.0\n5.142150 -0.012633 -0.000000\n2.547113 4.426697 -0.000000\n-0.000000 -0.000000 9.829995\nLi Co Sn O\n4 4 2 12\ndirect\n0.500000 0.170643 0.750000 Li\n0.499999 0.329357 0.250000 Li\n0.499999 0.670644 0.750000 Li\n0.499999 0.829358 0.250000 Li\n0.328153 0.335923 0.000000 Co\n0.328152 0.835923 0.500000 Co\n0.671847 0.164078 0.500000 Co\n0.671846 0.664078 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.640650 0.354381 0.893955 O\n0.640650 0.004969 0.106045 O\n0.359349 0.645620 0.106045 O\n0.359349 0.495032 0.606046 O\n0.359349 0.145620 0.393955 O\n-0.000000 0.146283 0.602549 O\n0.359348 0.995034 0.893955 O\n-0.000001 0.646284 0.897452 O\n-0.000000 0.353717 0.102548 O\n0.640650 0.504968 0.393955 O\n-0.000001 0.853718 0.397452 O\n0.640650 0.854381 0.606046 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.1349277655745285,
"density_atomic": 0.09818188280251332,
"volume": 224.07392659449826,
"volume_molar": 6.133657848172619,
"formula_full": "Li4 Co4 Sn2 O12",
"formula_reduced": "Li2Co2SnO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.364874045454545,
"spacegroup": 64
},
{
"id": "jvasp-112765",
"created_at": "2022-09-04T14:38:42.232116Z",
"updated_at": "2022-09-04T14:38:42.232135Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.332028 -0.009484 -0.005323\n-2.613236 4.647761 -0.005445\n0.000311 0.000843 9.937691\nLi Ni Bi O\n4 4 2 12\ndirect\n0.650190 0.151673 0.749958 Li\n0.848300 0.349837 0.250045 Li\n0.153487 0.652004 0.749985 Li\n0.348016 0.846489 0.250017 Li\n0.837553 0.162429 0.499998 Ni\n0.333810 0.666207 -0.000001 Ni\n0.662457 0.337563 -0.000002 Ni\n0.166174 0.833802 0.499998 Ni\n0.996889 0.003134 0.000006 Bi\n0.503113 0.496868 0.500004 Bi\n0.970162 0.343145 0.886780 O\n0.656866 0.029857 0.113219 O\n0.029877 0.657664 0.109296 O\n0.843723 0.470734 0.613235 O\n0.529247 0.156266 0.386765 O\n0.145798 0.132258 0.600793 O\n0.867713 0.854172 0.399207 O\n0.631404 0.644928 0.899198 O\n0.355102 0.368624 0.100800 O\n0.157093 0.529311 0.390691 O\n0.342346 0.970141 0.890703 O\n0.470671 0.842894 0.609310 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.888747373348221,
"density_atomic": 0.08942016184026227,
"volume": 246.02952563763188,
"volume_molar": 6.734656520481127,
"formula_full": "Li4 Ni4 Bi2 O12",
"formula_reduced": "Li2Ni2BiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 20
},
{
"id": "jvasp-57109",
"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Ge-K-Pb-S",
"density": 3.4771162595903227,
"density_atomic": 0.036968201982759664,
"volume": 595.1060322127603,
"volume_molar": 16.29005587777426,
"formula_full": "K4 Ge4 Pb2 S12",
"formula_reduced": "K2Ge2PbS6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.176514429090909,
"spacegroup": 15
}
]
}