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{
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"results": [
{
"id": "jvasp-45885",
"created_at": "2022-09-04T14:38:02.501857Z",
"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
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{
"id": "jvasp-13380",
"created_at": "2022-09-04T14:38:03.957618Z",
"updated_at": "2022-09-04T14:38:03.957634Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 428.974360198473,
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"formula_full": "Rb8 Cd4 O8",
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"energy_above_hull": 0.0,
"spacegroup": 60
},
{
"id": "jvasp-32255",
"created_at": "2022-09-04T14:38:04.904811Z",
"updated_at": "2022-09-04T14:38:04.904838Z",
"structure_string": "K8 Cd4 O8\n1.0\n6.271806 0.000000 0.000000\n-0.000000 6.190319 0.000000\n0.000000 0.000000 9.959203\nK Cd O\n8 4 8\ndirect\n0.610841 0.398822 0.155422 K\n0.110841 0.101178 0.344578 K\n0.889160 0.398822 0.844578 K\n0.389159 0.601178 0.844578 K\n0.610841 0.898822 0.344578 K\n0.110841 0.601178 0.155422 K\n0.389159 0.101178 0.655421 K\n0.889160 0.898822 0.655421 K\n0.250000 0.543294 0.500000 Cd\n0.750001 0.456706 0.500000 Cd\n0.250000 0.043294 0.000000 Cd\n0.750001 0.956706 0.000000 Cd\n0.977648 0.701625 0.400161 O\n0.022353 0.298375 0.599838 O\n0.977648 0.201625 0.099838 O\n0.477647 0.798375 0.099838 O\n0.477647 0.298375 0.400161 O\n0.522353 0.701625 0.599838 O\n0.022353 0.798375 0.900161 O\n0.522353 0.201625 0.900161 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.8239878557067186,
"density_atomic": 0.05172491253520703,
"volume": 386.6608761568581,
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"formula_full": "K8 Cd4 O8",
"formula_reduced": "K2CdO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 60
},
{
"id": "jvasp-45789",
"created_at": "2022-09-04T14:38:04.967612Z",
"updated_at": "2022-09-04T14:38:04.967631Z",
"structure_string": "Li4 V4 F16\n1.0\n4.593774 0.000000 0.000000\n-0.000000 5.638171 0.000000\n0.000000 0.000000 10.063907\nLi V F\n4 4 16\ndirect\n0.000000 0.809653 0.250000 Li\n0.000000 0.190347 0.750000 Li\n0.500000 0.309653 0.250000 Li\n0.500000 0.690347 0.750000 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.768676 0.766375 0.421796 F\n0.768676 0.233625 0.921796 F\n0.731323 0.733625 0.921796 F\n0.731323 0.266375 0.421796 F\n0.722961 0.982737 0.659249 F\n0.722961 0.017263 0.159249 F\n0.277038 0.982737 0.840751 F\n0.231323 0.233625 0.578204 F\n0.268676 0.733625 0.578204 F\n0.268676 0.266375 0.078204 F\n0.777038 0.517263 0.159249 F\n0.231323 0.766375 0.078204 F\n0.222961 0.482737 0.840751 F\n0.222961 0.517263 0.340751 F\n0.277038 0.017263 0.340751 F\n0.777038 0.482737 0.659249 F\n",
"nsites": 24,
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"elements": [
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"V",
"F"
],
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"density": 3.411439697941539,
"density_atomic": 0.09207394642409482,
"volume": 260.66005566281933,
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"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
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"spacegroup": 60
},
{
"id": "jvasp-47067",
"created_at": "2022-09-04T14:38:06.576860Z",
"updated_at": "2022-09-04T14:38:06.576878Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.385341 0.000000 0.000000\n-0.000000 4.807796 0.000000\n0.000000 0.000000 14.252796\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.248329 Li\n0.000000 0.750001 0.751671 Li\n0.500000 0.750001 0.251671 Li\n0.500000 0.250000 0.748329 Li\n0.000000 0.750001 0.073779 Mn\n0.000000 0.250000 0.926221 Mn\n0.500000 0.750001 0.573779 Mn\n0.500000 0.250000 0.426221 Mn\n0.500000 0.250000 0.114544 P\n0.500000 0.750001 0.885456 P\n0.000000 0.250000 0.614544 P\n0.000000 0.750001 0.385456 P\n0.265652 0.588817 0.945867 O\n0.265652 0.088816 0.054133 O\n0.234348 0.588817 0.445867 O\n0.234348 0.088816 0.554133 O\n0.315600 0.961543 0.824572 O\n0.315600 0.461543 0.175429 O\n0.684399 0.538458 0.824572 O\n0.815600 0.038458 0.675429 O\n0.765652 0.411184 0.554133 O\n0.765652 0.911185 0.445867 O\n0.734347 0.911185 0.945867 O\n0.734347 0.411184 0.054133 O\n0.184399 0.961543 0.324571 O\n0.815600 0.538458 0.324571 O\n0.684399 0.038458 0.175429 O\n0.184399 0.461543 0.675429 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.0931769651598016,
"volume": 300.50345546218495,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-55675",
"created_at": "2022-09-04T14:38:10.082494Z",
"updated_at": "2022-09-04T14:38:10.082517Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.540304 -0.000000 0.000000\n0.000000 6.765391 0.000000\n0.000000 0.000000 15.440093\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629433 Ba\n0.000000 0.250000 0.870567 Ba\n0.500000 0.250000 0.370567 Ba\n0.000000 0.750000 0.129433 Ba\n0.000000 0.750000 0.388880 Zn\n0.500000 0.250000 0.111120 Zn\n0.000000 0.250000 0.611120 Zn\n0.500000 0.750000 0.888880 Zn\n0.743193 0.595157 0.462367 Cl\n0.243194 0.404843 0.037632 Cl\n0.243194 0.904843 0.962367 Cl\n0.743193 0.095157 0.537632 Cl\n0.256806 0.404843 0.537632 Cl\n0.756806 0.595157 0.962367 Cl\n0.862438 0.987125 0.298549 Cl\n0.137562 0.012875 0.701451 Cl\n0.637561 0.487125 0.201451 Cl\n0.137562 0.512875 0.298549 Cl\n0.256806 0.904843 0.462367 Cl\n0.637561 0.987125 0.798549 Cl\n0.362438 0.512875 0.798549 Cl\n0.862438 0.487125 0.701451 Cl\n0.362438 0.012875 0.201451 Cl\n0.756806 0.095157 0.037632 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.3497937939509654,
"density_atomic": 0.03512938066879242,
"volume": 683.1888164006452,
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"spacegroup": 60
},
{
"id": "jvasp-29248",
"created_at": "2022-09-04T14:38:12.759651Z",
"updated_at": "2022-09-04T14:38:12.759674Z",
"structure_string": "Hg8 P12 Br4\n1.0\n7.977403 0.000000 0.000000\n-0.000000 8.123475 0.000000\n0.000000 0.000000 9.002102\nHg P Br\n8 12 4\ndirect\n0.601504 0.714055 0.172136 Hg\n0.398495 0.214054 0.327864 Hg\n0.898495 0.285946 0.172136 Hg\n0.398495 0.285946 0.827864 Hg\n0.101505 0.714055 0.827864 Hg\n0.601504 0.785946 0.672136 Hg\n0.898495 0.214054 0.672136 Hg\n0.101505 0.785946 0.327864 Hg\n0.750000 0.500000 0.321816 P\n0.078399 0.113482 0.011869 P\n0.250000 0.500000 0.678183 P\n0.250000 0.000000 0.178184 P\n0.078399 0.386518 0.511869 P\n0.421601 0.613482 0.511869 P\n0.921600 0.886519 0.988131 P\n0.421601 0.886519 0.011869 P\n0.921600 0.613482 0.488131 P\n0.578399 0.386518 0.488131 P\n0.750000 0.000000 0.821816 P\n0.578399 0.113482 0.988131 P\n0.250000 0.500000 0.112093 Br\n0.750000 0.500000 0.887907 Br\n0.750000 0.000000 0.387907 Br\n0.250000 0.000000 0.612093 Br\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.535482719954607,
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"volume": 583.374323018347,
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"formula_full": "Hg8 P12 Br4",
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"formula_anonymous": "AB2C3",
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"spacegroup": 60
},
{
"id": "jvasp-12557",
"created_at": "2022-09-04T14:38:14.207189Z",
"updated_at": "2022-09-04T14:38:14.207217Z",
"structure_string": "Mg4 H8\n1.0\n4.491378 -0.000000 0.000000\n-0.000000 4.926389 0.000000\n0.000000 0.000000 5.439535\nMg H\n4 8\ndirect\n0.500000 0.750000 0.834657 Mg\n0.000000 0.250000 0.665341 Mg\n0.500000 0.250000 0.165342 Mg\n0.000000 0.750000 0.334658 Mg\n0.728586 0.419255 0.889110 H\n0.228586 0.580745 0.610889 H\n0.771415 0.919255 0.610889 H\n0.271415 0.080745 0.889110 H\n0.728586 0.919255 0.110889 H\n0.228586 0.080745 0.389110 H\n0.771415 0.419255 0.389110 H\n0.271415 0.580745 0.110889 H\n",
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"density": 1.4525778226788544,
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"volume": 120.35664822883257,
"volume_molar": 6.04003897529862,
"formula_full": "Mg4 H8",
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"spacegroup": 60
},
{
"id": "jvasp-22464",
"created_at": "2022-09-04T14:38:16.169509Z",
"updated_at": "2022-09-04T14:38:16.169538Z",
"structure_string": "Mn8 N4\n1.0\n4.375035 -0.000000 0.000000\n0.000000 4.810284 0.000000\n0.000000 0.000000 5.537777\nMn N\n8 4\ndirect\n0.249423 0.083191 0.879150 Mn\n0.749423 0.916808 0.620850 Mn\n0.250578 0.583191 0.620850 Mn\n0.750578 0.416808 0.879150 Mn\n0.249423 0.583191 0.120850 Mn\n0.749423 0.416808 0.379150 Mn\n0.250578 0.083191 0.379150 Mn\n0.750578 0.916808 0.120850 Mn\n0.500001 0.749999 0.866215 N\n0.000000 0.250000 0.633786 N\n0.500001 0.250000 0.133786 N\n0.000000 0.749999 0.366215 N\n",
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],
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"volume": 116.54340777147594,
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"formula_full": "Mn8 N4",
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"spacegroup": 60
},
{
"id": "jvasp-20166",
"created_at": "2022-09-04T14:38:17.332839Z",
"updated_at": "2022-09-04T14:38:17.332861Z",
"structure_string": "Mo8 C4\n1.0\n4.748845 -0.000000 0.000000\n0.000000 5.234906 0.000000\n0.000000 0.000000 6.075019\nMo C\n8 4\ndirect\n0.244718 0.079678 0.878354 Mo\n0.744719 0.920323 0.621647 Mo\n0.255282 0.579679 0.621647 Mo\n0.755283 0.420322 0.878354 Mo\n0.244718 0.579679 0.121647 Mo\n0.744719 0.420322 0.378354 Mo\n0.255282 0.079678 0.378354 Mo\n0.755283 0.920323 0.121647 Mo\n0.500000 0.750001 0.877040 C\n0.000000 0.250000 0.622960 C\n0.500000 0.250000 0.122960 C\n0.000000 0.750001 0.377040 C\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.967305853359289,
"density_atomic": 0.07945783418110336,
"volume": 151.02349722557423,
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"formula_full": "Mo8 C4",
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"spacegroup": 60
},
{
"id": "jvasp-119751",
"created_at": "2022-09-04T14:38:26.574496Z",
"updated_at": "2022-09-04T14:38:26.574516Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.616217 -0.000000 0.000000\n0.000000 5.711959 0.000000\n-0.000000 -0.000000 9.918404\nLi Mn F\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.293488 0.750000 Mn\n-0.000000 0.706512 0.250000 Mn\n0.500000 0.793488 0.750000 Mn\n0.500000 0.206512 0.250000 Mn\n0.760886 0.033125 0.671812 F\n0.760886 0.966875 0.171812 F\n0.739115 0.466875 0.171812 F\n0.739115 0.533125 0.671812 F\n0.705725 0.221122 0.409676 F\n0.705725 0.778878 0.909676 F\n0.294275 0.221122 0.090324 F\n0.239114 0.966875 0.328188 F\n0.260886 0.466875 0.328188 F\n0.260886 0.533125 0.828187 F\n0.794276 0.278878 0.909676 F\n0.239114 0.033125 0.828187 F\n0.205725 0.278878 0.590324 F\n0.205725 0.721122 0.090324 F\n0.294275 0.778878 0.590324 F\n0.794276 0.721122 0.409676 F\n",
"nsites": 24,
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"volume": 261.52492825488815,
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"formula_full": "Li4 Mn4 F16",
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{
"id": "jvasp-12008",
"created_at": "2022-09-04T14:38:32.640331Z",
"updated_at": "2022-09-04T14:38:32.640360Z",
"structure_string": "Zn8 As4 O16\n1.0\n4.404019 0.000000 -0.026622\n0.000000 4.384244 0.000000\n0.094041 0.000000 16.403662\nZn As O\n8 4 16\ndirect\n0.015475 0.258164 0.935817 Zn\n-0.015475 0.758164 0.564183 Zn\n-0.015475 0.741835 0.064183 Zn\n0.015475 0.241835 0.435817 Zn\n0.484388 0.741828 0.935816 Zn\n0.515612 0.241829 0.564184 Zn\n0.515612 0.258171 0.064184 Zn\n0.484388 0.758170 0.435816 Zn\n0.249937 0.000552 0.221203 As\n0.750063 0.500551 0.278797 As\n0.750063 0.999447 0.778797 As\n0.249937 0.499448 0.721203 As\n0.552794 0.201947 0.698766 O\n0.447206 0.701946 0.801234 O\n0.052821 0.202854 0.301254 O\n0.947179 0.702854 0.198747 O\n0.947179 0.797145 0.698746 O\n0.052821 0.297146 0.801253 O\n-0.013646 0.744552 0.436417 O\n0.486413 0.744492 0.563538 O\n0.013646 0.255447 0.563583 O\n-0.013646 0.755447 0.936417 O\n0.513587 0.255507 0.436461 O\n0.486414 0.755506 0.063539 O\n0.552794 0.298053 0.198766 O\n0.513587 0.244493 0.936462 O\n0.013646 0.244552 0.063583 O\n0.447206 0.798052 0.301234 O\n",
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"formula_reduced": "Zn2AsO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2713480785714284,
"spacegroup": 60
}
]
}