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{
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"results": [
{
"id": "jvasp-50018",
"created_at": "2022-09-04T14:37:14.191467Z",
"updated_at": "2022-09-04T14:37:14.191492Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.053468 0.122237 -0.030804\n0.119727 5.497307 -0.026169\n-0.048703 -0.067037 6.071595\nLi Cu P O\n3 3 2 8\ndirect\n0.489797 0.156744 0.000774 Li\n0.985449 0.332203 0.750768 Li\n0.004813 0.850230 0.502469 Li\n0.523663 0.632457 0.758065 Cu\n0.523744 0.624142 0.240906 Cu\n0.952921 0.359593 0.249290 Cu\n0.008548 0.845719 0.994691 P\n0.486686 0.162100 0.504111 P\n0.882293 0.108194 0.984245 O\n0.314657 0.851977 0.000013 O\n0.920034 0.693540 0.789121 O\n0.374050 0.299988 0.712955 O\n0.794879 0.161457 0.508387 O\n0.386537 0.900457 0.501328 O\n0.378081 0.295466 0.291987 O\n0.916448 0.725738 0.210902 O\n",
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"volume": 168.5661646980206,
"volume_molar": 6.344557319905143,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
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{
"id": "jvasp-12461",
"created_at": "2022-09-04T14:37:27.952728Z",
"updated_at": "2022-09-04T14:37:27.952750Z",
"structure_string": "Sb4 Cl12\n1.0\n6.304463 -0.000000 0.000000\n0.000000 7.819758 0.000000\n0.000000 0.000000 9.093831\nSb Cl\n4 12\ndirect\n0.981231 0.026680 0.750000 Sb\n0.481231 0.473320 0.250000 Sb\n0.518768 0.526680 0.750000 Sb\n0.018769 0.973320 0.250000 Sb\n0.132947 0.180938 0.435456 Cl\n0.632947 0.319062 0.564544 Cl\n0.367053 0.680938 0.064544 Cl\n0.867052 0.819062 0.935456 Cl\n0.652203 0.059540 0.250000 Cl\n0.152204 0.440460 0.750000 Cl\n0.847796 0.559540 0.250000 Cl\n0.347796 0.940460 0.750000 Cl\n0.132947 0.180938 0.064544 Cl\n0.632947 0.319062 0.935456 Cl\n0.367053 0.680938 0.435456 Cl\n0.867052 0.819062 0.564544 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sb",
"Cl"
],
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"density": 3.3797319367070315,
"density_atomic": 0.035688779033663645,
"volume": 448.3201844733301,
"volume_molar": 16.87404535279725,
"formula_full": "Sb4 Cl12",
"formula_reduced": "SbCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.255622075625,
"spacegroup": 62
},
{
"id": "jvasp-59615",
"created_at": "2022-09-04T14:37:15.760508Z",
"updated_at": "2022-09-04T14:37:15.760526Z",
"structure_string": "Mn12 P4\n1.0\n4.192648 0.000000 1.488462\n2.096326 6.304891 0.744223\n-0.013036 0.000009 6.685801\nMn P\n12 4\ndirect\n0.341367 0.676073 0.616780 Mn\n0.041854 0.616780 0.323927 Mn\n0.982561 0.383220 0.676072 Mn\n0.634220 0.323927 0.383219 Mn\n0.930553 0.047184 0.607349 Mn\n0.462097 0.607350 0.952815 Mn\n0.022263 0.392650 0.047184 Mn\n0.585088 0.952816 0.392650 Mn\n0.132261 0.976879 0.186976 Mn\n0.680764 0.186977 0.023121 Mn\n0.890862 0.813023 0.976878 Mn\n0.296115 0.023121 0.813023 Mn\n0.203271 0.250347 0.330723 P\n0.466005 0.330723 0.749652 P\n0.546382 0.669277 0.250347 P\n0.784342 0.749653 0.669276 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "Mn-P",
"density": 7.353176303180815,
"density_atomic": 0.09046905028282552,
"volume": 176.85606237691886,
"volume_molar": 6.65657563683216,
"formula_full": "Mn12 P4",
"formula_reduced": "Mn3P",
"formula_anonymous": "AB3",
"energy_above_hull": 3.8342618060344815,
"spacegroup": 82
},
{
"id": "jvasp-56763",
"created_at": "2022-09-04T14:37:08.851801Z",
"updated_at": "2022-09-04T14:37:08.851811Z",
"structure_string": "Tl4 Sb4 Se8\n1.0\n0.000000 9.241932 -0.000320\n4.146437 0.000000 0.000000\n0.000000 -4.312454 -12.090889\nTl Sb Se\n4 4 8\ndirect\n0.682783 0.246627 0.138784 Tl\n0.055335 0.241412 0.359360 Tl\n0.317218 0.746627 0.861216 Tl\n0.944665 0.741412 0.640640 Tl\n0.184854 0.246990 0.110255 Sb\n0.815146 0.746991 0.889745 Sb\n0.580272 0.240004 0.388891 Sb\n0.419728 0.740005 0.611109 Sb\n0.061025 0.245971 0.893471 Se\n0.345384 0.742199 0.393826 Se\n0.654616 0.242199 0.606174 Se\n0.790368 0.742180 0.388804 Se\n0.392857 0.746318 0.118559 Se\n0.209632 0.242179 0.611196 Se\n0.938975 0.745972 0.106529 Se\n0.607143 0.246318 0.881441 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Se"
],
"chemical_system": "Sb-Se-Tl",
"density": 6.939206450731914,
"density_atomic": 0.034531746590538,
"volume": 463.34175301703795,
"volume_molar": 17.439432854085982,
"formula_full": "Tl4 Sb4 Se8",
"formula_reduced": "TlSbSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-9734",
"created_at": "2022-09-04T14:37:06.337955Z",
"updated_at": "2022-09-04T14:37:06.337972Z",
"structure_string": "Tl6 P2 O8\n1.0\n4.202662 -7.279222 -0.000000\n4.202661 7.279223 -0.000000\n-0.000000 -0.000000 5.186964\nTl P O\n6 2 8\ndirect\n0.647045 0.910416 -0.003004 Tl\n0.263371 0.352955 -0.003004 Tl\n0.910416 0.263371 0.496995 Tl\n0.352955 0.089584 0.496995 Tl\n0.736629 0.647044 0.496995 Tl\n0.089584 0.736629 -0.003004 Tl\n0.666667 0.333333 0.014963 P\n0.333333 0.666667 0.514963 P\n0.473026 0.863977 0.421342 O\n0.863977 0.390951 0.921342 O\n0.609049 0.473026 0.921342 O\n0.390951 0.526974 0.421342 O\n0.666667 0.333333 0.319421 O\n0.526974 0.136023 0.921342 O\n0.333333 0.666667 0.819421 O\n0.136023 0.609049 0.421342 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Tl",
"density": 7.410271027624824,
"density_atomic": 0.05041587943566448,
"volume": 317.3603273234089,
"volume_molar": 11.944928517382765,
"formula_full": "Tl6 P2 O8",
"formula_reduced": "Tl3PO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.3536171625,
"spacegroup": 173
},
{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Ti",
"density": 3.4699656828899017,
"density_atomic": 0.08528036844607594,
"volume": 187.61645020468035,
"volume_molar": 7.0615792001507245,
"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2968218566666665,
"spacegroup": 15
},
{
"id": "jvasp-11006",
"created_at": "2022-09-04T14:37:08.644672Z",
"updated_at": "2022-09-04T14:37:08.644700Z",
"structure_string": "K4 Al4 O8\n1.0\n5.530595 -0.000000 0.000000\n0.000000 5.530595 -0.000000\n0.000000 -0.000000 7.783775\nK Al O\n4 4 8\ndirect\n0.727773 0.727773 0.000000 K\n0.772229 0.227772 0.250000 K\n0.227772 0.772229 0.750000 K\n0.272228 0.272228 0.500000 K\n0.710680 0.710680 0.500000 Al\n0.210680 0.789321 0.250000 Al\n0.789321 0.210680 0.750000 Al\n0.289321 0.289321 0.000000 Al\n0.908537 0.756449 0.324284 O\n0.091464 0.243552 0.824284 O\n0.756449 0.908537 0.675715 O\n0.256448 0.591465 0.074284 O\n0.743552 0.408536 0.574284 O\n0.243552 0.091464 0.175715 O\n0.408536 0.743552 0.425715 O\n0.591465 0.256448 0.925715 O\n",
"nsites": 16,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 2.7362106613088293,
"density_atomic": 0.067202587606508,
"volume": 238.08607034129344,
"volume_molar": 8.961173928690815,
"formula_full": "K4 Al4 O8",
"formula_reduced": "KAlO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6865794500000002,
"spacegroup": 92
},
{
"id": "jvasp-11157",
"created_at": "2022-09-04T14:37:15.133912Z",
"updated_at": "2022-09-04T14:37:15.133931Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.357971 0.000000 0.000000\n0.000000 6.601879 0.000000\n0.000000 0.000000 7.758645\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506593 0.843009 0.500000 Cd\n0.006593 0.156991 0.000000 Cd\n0.004706 0.671897 0.749198 Cu\n0.504706 0.328103 0.249198 Cu\n0.504706 0.328103 0.750802 Cu\n0.004706 0.671897 0.250802 Cu\n0.009428 0.176475 0.500000 Ge\n0.509428 0.823525 0.000000 Ge\n0.103856 0.843038 0.500000 S\n0.603855 0.156962 0.000000 S\n0.651409 0.204062 0.500000 S\n0.151409 0.795938 0.000000 S\n0.642151 0.654826 0.768337 S\n0.642151 0.654826 0.231664 S\n0.142151 0.345174 0.268337 S\n0.142151 0.345174 0.731664 S\n",
"nsites": 16,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Cd-Cu-Ge-S",
"density": 4.491148113427191,
"density_atomic": 0.04913013966283359,
"volume": 325.66567304313656,
"volume_molar": 12.257528273536913,
"formula_full": "Cd2 Cu4 Ge2 S8",
"formula_reduced": "CdCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.762973325,
"spacegroup": 31
},
{
"id": "jvasp-9427",
"created_at": "2022-09-04T14:37:08.317354Z",
"updated_at": "2022-09-04T14:37:08.317386Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.025917 0.000000 0.000000\n0.000000 5.311121 0.000000\n0.000000 0.000000 6.486314\nMg Si N\n4 4 8\ndirect\n0.988861 0.584446 0.877094 Mg\n0.488861 0.915554 0.377095 Mg\n0.488861 0.415554 0.122905 Mg\n0.988861 0.084446 0.622905 Mg\n-0.000019 0.070507 0.125429 Si\n0.499981 0.929492 0.874570 Si\n0.499981 0.429492 0.625429 Si\n-0.000019 0.570507 0.374570 Si\n0.409707 0.608854 0.845043 N\n0.909707 0.391146 0.154957 N\n0.909707 0.891146 0.345043 N\n0.409707 0.108854 0.654957 N\n0.347472 0.549409 0.404056 N\n0.347472 0.049409 0.095944 N\n0.847472 0.950591 0.904055 N\n0.847472 0.450591 0.595944 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-N-Si",
"density": 3.0845138644612518,
"density_atomic": 0.09241032673478014,
"volume": 173.1408227342425,
"volume_molar": 6.516740036298853,
"formula_full": "Mg4 Si4 N8",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.8091660374999994,
"spacegroup": 33
},
{
"id": "jvasp-10179",
"created_at": "2022-09-04T14:37:15.457808Z",
"updated_at": "2022-09-04T14:37:15.457827Z",
"structure_string": "Mg4 Ge4 N8\n1.0\n5.224429 0.000000 0.000000\n0.000000 5.550308 0.000000\n0.000000 0.000000 6.649657\nMg Ge N\n4 4 8\ndirect\n0.000646 0.584811 0.876558 Mg\n0.500646 0.915189 0.376558 Mg\n0.500646 0.415189 0.123442 Mg\n0.000646 0.084811 0.623443 Mg\n0.007417 0.074106 0.125784 Ge\n0.507417 0.925894 0.874217 Ge\n0.507417 0.425894 0.625784 Ge\n0.007417 0.574106 0.374216 Ge\n0.403727 0.599396 0.857723 N\n0.903727 0.400605 0.142278 N\n0.903727 0.900605 0.357722 N\n0.403727 0.099395 0.642278 N\n0.368211 0.561585 0.391921 N\n0.368211 0.061584 0.108080 N\n0.868211 0.938416 0.891921 N\n0.868211 0.438416 0.608080 N\n",
"nsites": 16,
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"elements": [
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"Ge",
"N"
],
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"density": 4.304467022479305,
"density_atomic": 0.08297835540501988,
"volume": 192.82136795678238,
"volume_molar": 7.257483871071856,
"formula_full": "Mg4 Ge4 N8",
"formula_reduced": "MgGeN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3809478749999995,
"spacegroup": 33
},
{
"id": "jvasp-50514",
"created_at": "2022-09-04T14:37:06.207946Z",
"updated_at": "2022-09-04T14:37:06.207963Z",
"structure_string": "Rb8 Sn2 O6\n1.0\n3.327176 9.650835 -0.147444\n-3.327176 9.650835 0.147444\n-2.598005 0.000000 6.475796\nRb Sn O\n8 2 6\ndirect\n0.597698 0.721870 0.808945 Rb\n0.457609 0.486858 0.721543 Rb\n0.037016 0.062904 0.741994 Rb\n0.347855 0.233119 0.880270 Rb\n0.278131 0.402302 0.308944 Rb\n0.513142 0.542391 0.221543 Rb\n0.937096 0.962985 0.241994 Rb\n0.766882 0.652145 0.380270 Rb\n0.875244 0.846894 0.722052 Sn\n0.153106 0.124756 0.222052 Sn\n0.165463 0.684899 0.947042 O\n0.033681 0.647635 0.542416 O\n0.315101 0.834537 0.447042 O\n0.352366 0.966319 0.042415 O\n0.708776 0.150796 0.528426 O\n0.849205 0.291224 0.028426 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"O"
],
"chemical_system": "O-Rb-Sn",
"density": 4.134896629707812,
"density_atomic": 0.0391693875776412,
"volume": 408.4822610076542,
"volume_molar": 15.374610460944707,
"formula_full": "Rb8 Sn2 O6",
"formula_reduced": "Rb4SnO3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.385944025,
"spacegroup": 9
},
{
"id": "jvasp-42357",
"created_at": "2022-09-04T14:37:10.018563Z",
"updated_at": "2022-09-04T14:37:10.018591Z",
"structure_string": "Li6 Co2 O4 F4\n1.0\n0.000000 4.925338 0.055101\n5.732091 0.000000 0.000000\n0.000000 -1.582596 -4.685153\nLi Co O F\n6 2 4 4\ndirect\n0.250000 0.114177 0.500000 Li\n0.250000 0.642567 0.500000 Li\n0.250000 0.364462 0.000000 Li\n0.750000 0.357433 0.500000 Li\n0.750000 0.885823 0.500000 Li\n0.750000 0.635538 0.000000 Li\n0.250000 0.887445 0.000000 Co\n0.750000 0.112554 0.000000 Co\n0.001756 0.887288 0.223829 O\n0.498243 0.887288 0.776171 O\n0.501756 0.112712 0.223829 O\n0.998243 0.112712 0.776171 O\n0.006459 0.624925 0.749947 F\n0.506459 0.375075 0.749947 F\n0.493540 0.624925 0.250053 F\n0.993540 0.375075 0.250053 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.774179361569702,
"density_atomic": 0.12142031903044187,
"volume": 131.77366134237025,
"volume_molar": 4.959747106652026,
"formula_full": "Li6 Co2 O4 F4",
"formula_reduced": "Li3Co(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.155272308125,
"spacegroup": 13
}
]
}