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{
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{
"id": "jvasp-122514",
"created_at": "2022-09-04T14:38:54.266052Z",
"updated_at": "2022-09-04T14:38:54.266081Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n12.328053 0.000000 0.000000\n-0.000000 4.810471 2.045614\n-0.000000 -0.005842 6.699575\nTb Mo O F\n4 4 16 4\ndirect\n0.551286 0.638501 0.699983 Tb\n0.448713 0.361500 0.300015 Tb\n0.948713 0.638501 0.199984 Tb\n0.051286 0.361500 0.800015 Tb\n0.143964 0.075747 0.371464 Mo\n0.356036 0.075747 0.871464 Mo\n0.856036 0.924253 0.628534 Mo\n0.643964 0.924253 0.128535 Mo\n0.434209 0.306224 0.961694 O\n0.654838 0.238979 0.907319 O\n0.277016 0.189770 0.293349 O\n0.934209 0.693777 0.538305 O\n0.930450 0.995162 0.835771 O\n0.569550 0.995162 0.335771 O\n0.845162 0.238979 0.407319 O\n0.565791 0.693777 0.038305 O\n0.722984 0.810231 0.706649 O\n0.154838 0.761021 0.592679 O\n0.222984 0.189770 0.793349 O\n0.777016 0.810230 0.206650 O\n0.065791 0.306223 0.461694 O\n0.345162 0.761021 0.092680 O\n0.430450 0.004839 0.664227 O\n0.069550 0.004838 0.164227 O\n0.900076 0.449995 0.964751 F\n0.400076 0.550005 0.535247 F\n0.099924 0.550005 0.035248 F\n0.599923 0.449995 0.464751 F\n",
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],
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"formula_full": "Tb4 Mo4 O16 F4",
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{
"id": "jvasp-107779",
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"updated_at": "2022-09-04T14:38:49.385434Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n6.533161 -0.025085 2.832818\n5.621509 3.328883 2.832818\n-0.023709 -0.006444 5.952851\nTi Cr Ag S\n1 1 1 4\ndirect\n0.248054 0.248057 0.781975 Ti\n0.752208 0.752210 0.229526 Cr\n0.499114 0.499116 0.504638 Ag\n0.365959 0.365962 0.978874 S\n0.632693 0.632693 0.023397 S\n0.852322 0.852324 0.477016 S\n0.149643 0.149644 0.504577 S\n",
"nsites": 7,
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],
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"density": 4.273835693362149,
"density_atomic": 0.0536214720369349,
"volume": 130.5447190106669,
"volume_molar": 11.230838190812632,
"formula_full": "Ti1 Cr1 Ag1 S4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 8
},
{
"id": "jvasp-119280",
"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
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"density_atomic": 0.10202997525680459,
"volume": 274.4291560350312,
"volume_molar": 5.9023250224677195,
"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 24
},
{
"id": "jvasp-48086",
"created_at": "2022-09-04T14:38:29.515373Z",
"updated_at": "2022-09-04T14:38:29.515386Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.007176 0.000132 0.012442\n-0.000131 5.385507 0.000427\n-0.141160 -0.000530 6.254042\nLi Co Si O\n2 2 2 8\ndirect\n0.997910 0.664818 0.738128 Li\n0.497912 0.335183 0.238124 Li\n0.997930 0.171021 0.989221 Co\n0.497925 0.828979 0.489220 Co\n0.990662 0.671327 0.236579 Si\n0.490664 0.328674 0.736575 Si\n0.663245 0.666246 0.263499 O\n0.624998 0.213580 0.958420 O\n0.559683 0.166747 0.519402 O\n0.607469 0.613477 0.708089 O\n0.163247 0.333756 0.763499 O\n0.124997 0.786421 0.458424 O\n0.059685 0.833251 0.019407 O\n0.107470 0.386527 0.208091 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.1103851937955924,
"density_atomic": 0.08300866524038046,
"volume": 168.6570909128358,
"volume_molar": 7.254833868922958,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
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{
"id": "jvasp-48079",
"created_at": "2022-09-04T14:38:20.052487Z",
"updated_at": "2022-09-04T14:38:20.052508Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.007816 0.058042\n5.385238 0.000000 0.000000\n0.000000 -4.809225 -6.309934\nLi Co Si O\n2 2 2 8\ndirect\n0.269339 0.335184 0.738310 Li\n0.269340 0.664816 0.238310 Li\n0.018246 0.171036 -0.012766 Co\n0.018245 0.828965 0.487233 Co\n0.763607 0.671311 0.739848 Si\n0.763607 0.328689 0.239848 Si\n0.409316 0.666204 0.712909 O\n0.676139 0.213587 0.018000 O\n0.049798 0.166767 0.457052 O\n0.908915 0.613493 0.268329 O\n0.409316 0.333797 0.212910 O\n0.676139 0.786414 0.517999 O\n0.049797 0.833234 0.957051 O\n0.908915 0.386508 0.768328 O\n",
"nsites": 14,
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"density_atomic": 0.08300484464995085,
"volume": 168.66485394968197,
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"formula_full": "Li2 Co2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-48228",
"created_at": "2022-09-04T14:38:11.226148Z",
"updated_at": "2022-09-04T14:38:11.226186Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 5.553274 -0.000405\n5.553291 0.000000 0.000000\n0.000000 -0.000580 -7.817569\nLi Co Si O\n4 4 4 16\ndirect\n0.770245 0.000001 0.749999 Li\n0.229754 0.000001 0.250000 Li\n0.000000 0.229754 0.500000 Li\n0.000000 0.770246 0.000000 Li\n0.500000 0.241856 0.500000 Co\n0.758144 0.500001 0.750000 Co\n0.241855 0.500001 0.250000 Co\n0.500000 0.758147 -0.000000 Co\n0.255202 0.744801 0.624999 Si\n0.744798 0.744801 0.375000 Si\n0.255198 0.255203 0.874999 Si\n0.744801 0.255203 0.125000 Si\n0.006901 0.737376 0.739200 O\n0.993098 0.737376 0.260800 O\n0.502272 0.738812 0.753654 O\n0.497728 0.738812 0.246345 O\n0.261189 0.502274 0.003655 O\n0.738810 0.502274 -0.003655 O\n0.261189 0.497729 0.496345 O\n0.262626 0.993098 0.510800 O\n0.497727 0.261191 0.253655 O\n0.502272 0.261191 0.746345 O\n0.993096 0.262627 0.239199 O\n0.006904 0.262627 0.760801 O\n0.737374 0.006904 0.010800 O\n0.737374 0.993098 0.489199 O\n0.738810 0.497729 0.503654 O\n0.262625 0.006904 0.989200 O\n",
"nsites": 28,
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],
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"density": 4.3518860705374625,
"density_atomic": 0.11614132381870487,
"volume": 241.0855936488863,
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-47130",
"created_at": "2022-09-04T14:38:11.238972Z",
"updated_at": "2022-09-04T14:38:11.238995Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n2.825960 4.129216 -0.000000\n-2.825960 4.129216 -0.000000\n0.000000 0.000000 6.199725\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.183107 0.183107 0.250000 Fe\n0.816894 0.816894 0.750001 Fe\n0.146017 0.146017 0.750001 P\n0.853984 0.853984 0.250000 P\n0.188173 0.748805 0.250000 O\n0.251196 0.811828 0.750001 O\n0.256536 0.256536 0.547875 O\n0.256536 0.256536 0.952127 O\n0.743465 0.743465 0.047874 O\n0.743465 0.743465 0.452126 O\n0.748805 0.188173 0.250000 O\n0.811828 0.251196 0.750001 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.62103477025067,
"density_atomic": 0.09675914055654487,
"volume": 144.68917271767796,
"volume_molar": 6.22384688967006,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-44767",
"created_at": "2022-09-04T14:38:07.740561Z",
"updated_at": "2022-09-04T14:38:07.740588Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.839708 -0.239325 -0.090237\n0.207213 5.840936 0.090237\n-3.007133 -2.818431 4.145023\nLi V Fe O\n2 2 2 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500001 0.000000 Li\n0.376928 0.626928 0.750000 V\n0.623072 0.373072 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000001 0.499999 Fe\n0.253576 0.255769 0.502193 O\n0.261916 0.752920 0.508997 O\n0.743923 0.752920 0.991002 O\n0.746424 0.248617 0.002193 O\n0.253575 0.751382 -0.002193 O\n0.256077 0.247080 0.008997 O\n0.738084 0.247080 0.491002 O\n0.746424 0.744231 0.497806 O\n",
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"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
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"spacegroup": 74
},
{
"id": "jvasp-55472",
"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5588172241472984,
"density_atomic": 0.08676842256864503,
"volume": 322.6980411894475,
"volume_molar": 6.940475096496895,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-109131",
"created_at": "2022-09-04T14:38:20.101921Z",
"updated_at": "2022-09-04T14:38:20.101943Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n3.375458 0.021935 7.771981\n1.632530 2.954496 7.771981\n0.036907 0.021935 8.473255\nYb Ga Co O\n1 1 1 4\ndirect\n0.998487 0.998492 0.998483 Yb\n0.784918 0.784923 0.784915 Ga\n0.213786 0.213787 0.213785 Co\n0.711941 0.711945 0.711938 O\n0.284169 0.284170 0.284168 O\n0.868344 0.868349 0.868341 O\n0.133551 0.133551 0.133550 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.31095261510292,
"density_atomic": 0.0842762727957646,
"volume": 83.06015166289832,
"volume_molar": 7.145713212298883,
"formula_full": "Yb1 Ga1 Co1 O4",
"formula_reduced": "YbGaCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6082368464285717,
"spacegroup": 160
},
{
"id": "jvasp-40672",
"created_at": "2022-09-04T14:38:02.650852Z",
"updated_at": "2022-09-04T14:38:02.650873Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.004806 -0.000000 0.000000\n0.000000 6.328723 0.000000\n0.000000 0.000000 9.336023\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.527097 0.250000 0.146795 Mn\n0.027096 0.750000 0.353205 Mn\n0.972905 0.250000 0.646795 Mn\n0.472904 0.750000 0.853205 Mn\n0.460058 0.250000 0.820081 P\n0.960058 0.750000 0.679918 P\n0.039943 0.250000 0.320081 P\n0.539943 0.750000 0.179918 P\n0.328587 0.447386 0.889031 O\n0.894957 0.750000 0.844041 O\n0.394957 0.250000 0.655959 O\n0.828587 0.552614 0.610969 O\n0.828587 0.947385 0.610969 O\n0.265397 0.750000 0.651526 O\n0.734603 0.250000 0.348474 O\n0.671414 0.947385 0.110970 O\n0.171413 0.052614 0.389030 O\n0.605044 0.750000 0.344041 O\n0.105043 0.250000 0.155959 O\n0.671414 0.552614 0.110970 O\n0.328587 0.052614 0.889031 O\n0.234603 0.750000 0.151526 O\n0.171413 0.447386 0.389030 O\n0.765398 0.250000 0.848474 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09468752898061362,
"volume": 295.7094804505114,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-117418",
"created_at": "2022-09-04T14:38:26.549355Z",
"updated_at": "2022-09-04T14:38:26.549385Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 133.88919281280064,
"volume_molar": 5.759282609724755,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}