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{
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"results": [
{
"id": "jvasp-42662",
"created_at": "2022-09-04T14:38:07.183970Z",
"updated_at": "2022-09-04T14:38:07.184000Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.879947 0.002648 -0.008752\n0.032937 5.446930 -0.002649\n0.060244 0.111986 8.787662\nMn O F\n8 13 3\ndirect\n0.750204 0.169099 0.006185 Mn\n0.268145 0.860198 0.004344 Mn\n0.264914 0.357663 0.247316 Mn\n0.747854 0.663267 0.247530 Mn\n0.246862 0.852620 0.498254 Mn\n0.746598 0.108585 0.501066 Mn\n0.229149 0.357530 0.754305 Mn\n0.743794 0.646838 0.748867 Mn\n0.425346 0.122485 0.883797 O\n0.414311 0.618274 0.864098 O\n0.913346 0.391631 0.864751 O\n0.076184 0.608608 0.630283 O\n0.573114 0.874646 0.614301 O\n0.071296 0.104903 0.617262 O\n0.084419 0.620856 0.135721 O\n0.421828 0.106863 0.382545 O\n0.419046 0.616777 0.367531 O\n0.588650 0.395110 0.137782 O\n0.589217 0.893707 0.113788 O\n0.086827 0.123642 0.117262 O\n0.924290 0.878229 0.383374 O\n0.565150 0.359824 0.622209 F\n0.917385 0.371858 0.374399 F\n0.932076 0.896798 0.883027 F\n",
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],
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"density_atomic": 0.10274588864580268,
"volume": 233.5859888538755,
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"formula_full": "Mn8 O13 F3",
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"formula_anonymous": "A3B8C13",
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"spacegroup": 1
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{
"id": "jvasp-44389",
"created_at": "2022-09-04T14:38:11.105912Z",
"updated_at": "2022-09-04T14:38:11.105937Z",
"structure_string": "Mn2 Fe3 Co3 O16\n1.0\n5.579642 -0.000484 0.001238\n-2.789367 4.859806 0.084478\n-0.002102 -0.153420 8.611279\nMn Fe Co O\n2 3 3 16\ndirect\n0.663880 0.327780 0.486887 Mn\n0.331811 0.663639 0.991007 Mn\n0.834254 0.668522 0.210402 Fe\n0.168510 0.832954 0.712284 Fe\n0.664424 0.832953 0.712287 Fe\n0.336293 0.169789 0.208614 Co\n0.833480 0.169790 0.208616 Co\n0.167042 0.334100 0.708842 Co\n0.166107 0.828067 0.101090 O\n0.334367 0.668752 0.600030 O\n0.480357 0.520035 0.838587 O\n0.039666 0.520040 0.838584 O\n0.833864 0.667751 0.598936 O\n0.166820 0.333665 0.100197 O\n0.959113 0.480262 0.340036 O\n-0.000523 -0.001039 0.317540 O\n0.832143 0.164515 0.600419 O\n-0.000549 -0.001083 0.820327 O\n0.482458 0.964937 0.842350 O\n0.670057 0.340139 0.099645 O\n0.520792 0.041593 0.337509 O\n0.332356 0.164517 0.600416 O\n0.521135 0.480266 0.340029 O\n0.661943 0.828071 0.101091 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"Co",
"O"
],
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"density": 5.049212203018993,
"density_atomic": 0.10275534981142555,
"volume": 233.5644814994479,
"volume_molar": 5.860659100525379,
"formula_full": "Mn2 Fe3 Co3 O16",
"formula_reduced": "Mn2Fe3Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy_above_hull": 3.51561623678161,
"spacegroup": 8
},
{
"id": "jvasp-94827",
"created_at": "2022-09-04T14:36:11.162480Z",
"updated_at": "2022-09-04T14:36:11.162502Z",
"structure_string": "Mg1 Mn2 O4\n1.0\n-1.435023 -2.502762 -0.000515\n0.102106 -0.057615 -5.165254\n3.934268 -2.256126 1.595704\nMg Mn O\n1 2 4\ndirect\n0.500002 0.499997 0.999988 Mg\n0.000000 0.000002 0.000007 Mn\n0.499999 -0.000006 0.499993 Mn\n0.499992 0.215189 0.227967 O\n-0.000007 0.232154 0.748925 O\n0.000008 0.767834 0.251071 O\n0.500007 0.784818 0.772041 O\n",
"nsites": 7,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O",
"density": 4.830755825407818,
"density_atomic": 0.10275597289241582,
"volume": 68.12256069366313,
"volume_molar": 5.860623563269752,
"formula_full": "Mg1 Mn2 O4",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5236025046798027,
"spacegroup": 10
},
{
"id": "jvasp-117421",
"created_at": "2022-09-04T14:38:27.381073Z",
"updated_at": "2022-09-04T14:38:27.381097Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n5.218352 0.011899 -0.778855\n2.857840 4.368008 0.774255\n0.004848 -0.006262 5.128341\nLi Y Ni O\n3 1 2 6\ndirect\n0.195463 0.195662 0.499987 Li\n0.473606 0.473305 0.500126 Li\n0.808313 0.807892 0.500161 Li\n0.003606 0.003462 0.000139 Y\n0.336100 0.336159 -0.000036 Ni\n0.667442 0.667538 -0.000078 Ni\n0.292897 0.693041 0.765627 O\n0.087261 0.560502 0.230434 O\n0.428308 0.953727 0.230457 O\n0.953551 0.428087 0.769475 O\n0.560526 0.087240 0.769547 O\n0.692923 0.293389 0.234160 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density_atomic": 0.10276103396486783,
"volume": 116.7757810232095,
"volume_molar": 5.860334922339204,
"formula_full": "Li3 Y1 Ni2 O6",
"formula_reduced": "Li3Y(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.0230634375,
"spacegroup": 5
},
{
"id": "jvasp-43197",
"created_at": "2022-09-04T14:37:02.992721Z",
"updated_at": "2022-09-04T14:37:02.992744Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.753094 -0.026098 -0.018454\n2.853946 4.995375 -0.018454\n2.853946 1.647727 4.715835\nLi Mn Cr O\n2 1 3 8\ndirect\n0.121797 0.121797 0.121797 Li\n0.497026 0.497025 0.497028 Li\n0.879806 0.879804 0.879808 Mn\n0.013601 0.497859 0.497860 Cr\n0.497859 0.013600 0.497860 Cr\n0.497859 0.497859 0.013601 Cr\n0.259958 0.259957 0.259958 O\n0.250804 0.250803 0.716356 O\n0.250804 0.716354 0.250805 O\n0.716354 0.250803 0.250805 O\n0.262494 0.752520 0.752523 O\n0.752521 0.262493 0.752523 O\n0.752521 0.752520 0.262495 O\n0.746597 0.746596 0.746599 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.3003538411348305,
"density_atomic": 0.10276617436284058,
"volume": 136.2315965034336,
"volume_molar": 5.8600417864514345,
"formula_full": "Li2 Mn1 Cr3 O8",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.324044102955665,
"spacegroup": 160
},
{
"id": "jvasp-54730",
"created_at": "2022-09-04T14:37:08.484334Z",
"updated_at": "2022-09-04T14:37:08.484355Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.029885 -0.057740 -0.011849\n-0.067915 6.430280 0.119756\n0.005342 1.407262 7.536684\nMo H O\n2 8 10\ndirect\n0.041362 0.987346 0.280352 Mo\n0.894536 0.039759 0.773283 Mo\n0.973633 0.437782 0.261502 H\n0.772225 0.387733 0.582866 H\n0.286334 0.408617 0.543496 H\n0.012431 0.651039 0.717779 H\n0.291806 0.429981 0.028588 H\n0.766081 0.368881 0.096263 H\n0.573240 0.576535 0.906017 H\n0.495019 0.589473 0.403595 H\n0.970849 0.333453 0.670332 O\n0.963937 0.038895 0.001225 O\n0.977003 0.014922 0.504455 O\n0.507844 0.431749 -0.033089 O\n0.491965 0.441548 0.467444 O\n0.474573 0.013064 0.259420 O\n0.466860 0.043430 0.755234 O\n0.972506 0.716644 0.294287 O\n0.970603 0.332259 0.183648 O\n0.955814 0.736981 0.804997 O\n",
"nsites": 20,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.0714881857420226,
"density_atomic": 0.10277858336973389,
"volume": 194.5930693367542,
"volume_molar": 5.859334272331869,
"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
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"spacegroup": 1
},
{
"id": "jvasp-95007",
"created_at": "2022-09-04T14:36:21.041689Z",
"updated_at": "2022-09-04T14:36:21.041715Z",
"structure_string": "Cr2 H1 O4\n1.0\n2.449397 0.000000 4.086068\n-0.112973 2.952580 9.228862\n-0.112973 0.000000 9.228862\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000001 0.500000 -0.000000 Cr\n0.500002 0.500000 0.499999 H\n0.578966 0.000000 0.611943 O\n0.415781 0.500000 0.407438 O\n0.584223 0.500000 0.592561 O\n0.421037 0.000000 0.388056 O\n",
"nsites": 7,
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"elements": [
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"H",
"O"
],
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"density": 4.120421847158551,
"density_atomic": 0.1027802635344128,
"volume": 68.10646090293655,
"volume_molar": 5.859238488898865,
"formula_full": "Cr2 H1 O4",
"formula_reduced": "Cr2HO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.2957969714285715,
"spacegroup": 10
},
{
"id": "jvasp-101806",
"created_at": "2022-09-04T14:36:31.184489Z",
"updated_at": "2022-09-04T14:36:31.184516Z",
"structure_string": "H16 C18 S2\n1.0\n5.158720 -0.022413 0.574646\n0.445898 7.997617 0.835875\n-0.107830 -0.036115 8.471843\nH C S\n16 18 2\ndirect\n0.312125 0.193812 0.376539 H\n0.335033 0.493372 0.907047 H\n0.645420 0.303394 0.612001 H\n0.675881 0.604122 0.635751 H\n0.925539 0.057688 0.570879 H\n0.261033 0.761321 0.808563 H\n0.223452 0.030241 0.652958 H\n0.312255 0.193761 0.876569 H\n0.166161 0.770596 0.617403 H\n0.645265 0.303474 0.111995 H\n0.675755 0.604196 0.135750 H\n0.166034 0.770669 0.117394 H\n0.925290 0.057747 0.070885 H\n0.260922 0.761387 0.308552 H\n0.223261 0.030309 0.152895 H\n0.334935 0.493418 0.407016 H\n0.088380 0.748781 0.743855 C\n0.178448 0.451905 0.845808 C\n0.164036 0.282391 0.830151 C\n0.913430 0.899164 0.779405 C\n0.009722 0.570545 0.771595 C\n0.977019 0.226909 0.741999 C\n0.807889 0.514084 0.696004 C\n0.791769 0.343972 0.681903 C\n0.014142 0.054567 0.684900 C\n0.088266 0.748845 0.243847 C\n0.163909 0.282446 0.330124 C\n0.913307 0.899223 0.279410 C\n0.009613 0.570608 0.271580 C\n0.976873 0.226972 0.241982 C\n0.807766 0.514154 0.195994 C\n0.791630 0.344044 0.181892 C\n0.013963 0.054629 0.184883 C\n0.178340 0.451959 0.345780 C\n0.648720 0.895957 0.401863 S\n0.648802 0.895912 0.901820 S\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.10278210937851115,
"volume": 350.25550864522916,
"volume_molar": 5.8591332639637965,
"formula_full": "H16 C18 S2",
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"formula_anonymous": "AB8C9",
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"spacegroup": 1
},
{
"id": "jvasp-57818",
"created_at": "2022-09-04T14:37:09.276632Z",
"updated_at": "2022-09-04T14:37:09.276652Z",
"structure_string": "Li4 S2 O8\n1.0\n4.908933 0.005219 -0.000000\n-1.838187 4.551783 -0.000000\n-0.000000 -0.000000 6.093329\nLi S O\n4 2 8\ndirect\n0.499999 0.500000 0.000000 Li\n0.173785 0.826214 0.750000 Li\n0.499999 0.500000 0.500000 Li\n0.826214 0.173786 0.250000 Li\n0.146627 0.853371 0.250000 S\n0.853371 0.146628 0.750000 S\n0.745464 0.818269 0.750000 O\n0.181730 0.254535 0.750000 O\n0.748399 0.251601 0.947200 O\n0.254535 0.181730 0.250000 O\n0.748399 0.251601 0.552801 O\n0.818268 0.745464 0.250000 O\n0.251600 0.748399 0.052801 O\n0.251600 0.748399 0.447199 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.6806696154268406,
"density_atomic": 0.10278229974472611,
"volume": 136.2102233047024,
"volume_molar": 5.85912241208536,
"formula_full": "Li4 S2 O8",
"formula_reduced": "Li2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.8237305714285716,
"spacegroup": 63
},
{
"id": "jvasp-45178",
"created_at": "2022-09-04T14:37:59.212734Z",
"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
"nsites": 26,
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"elements": [
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"Fe",
"Si",
"B",
"O"
],
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"density": 2.987607084927368,
"density_atomic": 0.10278298775924667,
"volume": 252.9601499900061,
"volume_molar": 5.859083191963575,
"formula_full": "Li6 Fe2 Si2 B2 O14",
"formula_reduced": "Li3FeSiBO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.6605285525641023,
"spacegroup": 11
},
{
"id": "jvasp-48234",
"created_at": "2022-09-04T14:37:40.707352Z",
"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
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"density": 3.6823090238662903,
"density_atomic": 0.10278603981350203,
"volume": 272.4105340647817,
"volume_molar": 5.858909216588894,
"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-18892",
"created_at": "2022-09-04T14:36:20.711178Z",
"updated_at": "2022-09-04T14:36:20.711209Z",
"structure_string": "Cr2 H1 O4\n1.0\n0.000000 4.761273 -0.096136\n2.952662 0.000000 0.000000\n0.000000 -1.764143 -4.808347\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.802824 0.000000 0.612102 O\n0.230661 0.500000 0.907278 O\n0.769340 0.500000 0.092724 O\n0.197176 0.000000 0.387900 O\n",
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"elements": [
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],
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"density": 4.120899083463223,
"density_atomic": 0.10279216777018811,
"volume": 68.09857357663535,
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"formula_full": "Cr2 H1 O4",
"formula_reduced": "Cr2HO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.2957969714285715,
"spacegroup": 10
}
]
}