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{
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{
"id": "jvasp-47885",
"created_at": "2022-09-04T14:37:06.193566Z",
"updated_at": "2022-09-04T14:37:06.193580Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.598137 0.000000 0.000000\n0.000000 5.885690 0.000000\n0.000000 0.000000 9.990649\nLi Co Si O\n4 4 4 16\ndirect\n0.019371 0.006527 0.220829 Li\n0.480629 0.006527 0.720829 Li\n0.519371 0.506527 0.279171 Li\n0.980630 0.506527 0.779171 Li\n-0.000002 0.256525 0.500002 Co\n0.500002 0.256525 0.000001 Co\n0.499998 0.756524 -0.000001 Co\n0.000002 0.756524 0.499999 Co\n0.922799 0.006529 0.912504 Si\n0.577202 0.006529 0.412504 Si\n0.422799 0.506529 0.587497 Si\n0.077202 0.506529 0.087497 Si\n0.778321 0.238887 0.852280 O\n0.782653 0.506531 0.581356 O\n0.717348 0.506531 0.081356 O\n0.721680 0.238887 0.352280 O\n0.721680 0.774172 0.352279 O\n0.760515 0.006531 0.561995 O\n0.239486 0.506531 0.438005 O\n0.221679 0.274172 0.147721 O\n0.278321 0.738887 0.647720 O\n0.282652 0.006531 0.918644 O\n0.217348 0.006531 0.418644 O\n0.221679 0.738887 0.147720 O\n0.778321 0.774172 0.852279 O\n0.260515 0.506531 0.938005 O\n0.278321 0.274172 0.647721 O\n0.739486 0.006531 0.061995 O\n",
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"O"
],
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"density_atomic": 0.1035583302348303,
"volume": 270.37902152831947,
"volume_molar": 5.815216164980751,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-11776",
"created_at": "2022-09-04T14:37:08.715284Z",
"updated_at": "2022-09-04T14:37:08.715301Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n5.189166 0.034760 0.000000\n-2.012398 4.783190 0.000000\n0.000000 -0.000000 6.298704\nLi Mn V O\n2 2 2 8\ndirect\n0.664490 0.335510 0.750000 Li\n0.335511 0.664489 0.250001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.355112 0.644888 0.750000 V\n0.644888 0.355113 0.250001 V\n0.276020 0.240027 0.250001 O\n0.239397 0.760603 0.526425 O\n0.760605 0.239396 0.026426 O\n0.760605 0.239396 0.473573 O\n0.723978 0.759972 0.750000 O\n0.239397 0.760603 0.973574 O\n0.240026 0.276020 0.750000 O\n0.759972 0.723979 0.250001 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.08929752329319036,
"volume": 156.77926423596128,
"volume_molar": 6.743905696272804,
"formula_full": "Li2 Mn2 V2 O8",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-42698",
"created_at": "2022-09-04T14:37:15.625402Z",
"updated_at": "2022-09-04T14:37:15.625425Z",
"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
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"density": 3.3148490364814482,
"density_atomic": 0.09141896101989354,
"volume": 153.1410972495463,
"volume_molar": 6.587408884125835,
"formula_full": "Li2 V2 P2 O8",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5571919571428574,
"spacegroup": 148
},
{
"id": "jvasp-42732",
"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07612381282496354,
"volume": 183.91091408139414,
"volume_molar": 7.910981513560156,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 20
},
{
"id": "jvasp-26279",
"created_at": "2022-09-04T14:37:06.538537Z",
"updated_at": "2022-09-04T14:37:06.538565Z",
"structure_string": "Li4 Fe4 As4 O16\n1.0\n4.915716 0.000000 0.000000\n-0.000000 6.058331 0.000000\n0.000000 0.000000 10.562130\nLi Fe As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.013686 0.750000 0.276473 Fe\n0.513686 0.250000 0.223527 Fe\n0.986315 0.250000 0.723527 Fe\n0.486315 0.750000 0.776473 Fe\n0.938460 0.750000 0.592553 As\n0.438460 0.250000 0.907447 As\n0.061541 0.250000 0.407447 As\n0.561541 0.750000 0.092553 As\n0.780389 0.971680 0.669281 O\n0.280389 0.028320 0.830719 O\n0.780389 0.528320 0.669281 O\n0.280389 0.471680 0.830719 O\n0.219612 0.028320 0.330719 O\n0.719612 0.971680 0.169281 O\n0.710302 0.750000 0.943340 O\n0.712425 0.250000 0.406685 O\n0.289699 0.250000 0.056660 O\n0.789699 0.750000 0.443340 O\n0.287574 0.750000 0.593315 O\n0.787576 0.250000 0.906685 O\n0.719612 0.528320 0.169281 O\n0.212426 0.750000 0.093315 O\n0.210301 0.250000 0.556660 O\n0.219612 0.471680 0.330719 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"As",
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],
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"density": 4.259267271949581,
"density_atomic": 0.08901572660746448,
"volume": 314.5511592965196,
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"formula_full": "Li4 Fe4 As4 O16",
"formula_reduced": "LiFeAsO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.408117321428572,
"spacegroup": 62
},
{
"id": "jvasp-10883",
"created_at": "2022-09-04T14:37:10.258477Z",
"updated_at": "2022-09-04T14:37:10.258497Z",
"structure_string": "K2 Tb2 Ge2 S8\n1.0\n0.000000 6.507711 0.019635\n6.669362 0.000000 0.000000\n0.000000 -2.614400 -8.140995\nTb K Ge S\n2 2 2 8\ndirect\n0.229570 0.363853 0.552256 Tb\n0.770429 0.863853 0.447743 Tb\n0.738220 0.877127 0.937123 K\n0.261779 0.377127 0.062876 K\n0.220696 0.897332 0.321114 Ge\n0.779304 0.397332 0.678885 Ge\n0.031919 0.637642 0.723356 S\n0.423353 0.900697 0.157176 S\n0.565992 0.464290 0.424193 S\n0.434007 0.964290 0.575806 S\n0.576647 0.400697 0.842823 S\n0.011693 0.624789 0.292680 S\n0.968080 0.137642 0.276643 S\n0.988307 0.124789 0.707319 S\n",
"nsites": 14,
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"elements": [
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"K",
"Ge",
"S"
],
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"density": 3.753183944687832,
"density_atomic": 0.03966057518681861,
"volume": 352.9953848136063,
"volume_molar": 15.184199249842166,
"formula_full": "K2 Tb2 Ge2 S8",
"formula_reduced": "KTbGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
"nsites": 28,
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"elements": [
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"Mo",
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],
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"density": 5.338113126322255,
"density_atomic": 0.05643097567498481,
"volume": 496.1813908954275,
"volume_molar": 10.67169349451731,
"formula_full": "Tb4 Mo4 Br4 O16",
"formula_reduced": "TbMoBrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-56681",
"created_at": "2022-09-04T14:38:33.417231Z",
"updated_at": "2022-09-04T14:38:33.417248Z",
"structure_string": "K2 Ni2 As2 O8\n1.0\n4.859726 -0.000883 8.767925\n2.266687 4.298728 8.767925\n-0.001464 -0.000883 10.024642\nK Ni As O\n2 2 2 8\ndirect\n0.711246 0.711247 0.711242 K\n0.288755 0.288755 0.288754 K\n0.165391 0.165391 0.165390 Ni\n0.834611 0.834611 0.834606 Ni\n0.560439 0.560439 0.560436 As\n0.439563 0.439563 0.439560 As\n0.876164 0.536779 0.212177 O\n0.212180 0.876165 0.536776 O\n0.380435 0.380435 0.380433 O\n0.463222 0.787821 0.123834 O\n0.123837 0.463223 0.787819 O\n0.536779 0.212181 0.876161 O\n0.787821 0.123837 0.463220 O\n0.619567 0.619567 0.619563 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.752140375404853,
"density_atomic": 0.0668205065750802,
"volume": 209.5165199663588,
"volume_molar": 9.012414105591166,
"formula_full": "K2 Ni2 As2 O8",
"formula_reduced": "KNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-111547",
"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05173316718305218,
"volume": 270.6194258407285,
"volume_molar": 11.640773391451777,
"formula_full": "Mg2 Cr2 Ga2 S8",
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"spacegroup": 74
},
{
"id": "jvasp-119348",
"created_at": "2022-09-04T14:38:31.147495Z",
"updated_at": "2022-09-04T14:38:31.147525Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n4.913067 -0.007566 -2.829625\n-1.636060 4.638568 -2.819939\n-0.016893 0.007566 5.669631\nLi Co Ni O\n2 2 2 8\ndirect\n0.128882 0.878882 0.250000 Li\n0.871119 0.121118 0.750000 Li\n0.000000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000001 Co\n0.500001 0.500000 0.500000 Ni\n0.500000 -0.000000 -0.000001 Ni\n0.263517 0.292335 0.528818 O\n0.263309 0.736502 0.526807 O\n0.709695 0.736502 0.973193 O\n0.263518 0.734701 0.971182 O\n0.736484 0.265300 0.028817 O\n0.736693 0.263499 0.473193 O\n0.290307 0.263499 0.026806 O\n0.736484 0.707665 0.471182 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.852458515929358,
"density_atomic": 0.10847989077496568,
"volume": 129.05617714016756,
"volume_molar": 5.551389033468452,
"formula_full": "Li2 Co2 Ni2 O8",
"formula_reduced": "LiCoNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.183956757142857,
"spacegroup": 74
},
{
"id": "jvasp-112600",
"created_at": "2022-09-04T14:38:41.247188Z",
"updated_at": "2022-09-04T14:38:41.247215Z",
"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
"nsites": 28,
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"elements": [
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"Y",
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],
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"density": 3.750812049127399,
"density_atomic": 0.07758649887357746,
"volume": 360.8875307754809,
"volume_molar": 7.761841103067065,
"formula_full": "Ca4 Y4 B4 O16",
"formula_reduced": "CaYBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-47734",
"created_at": "2022-09-04T14:38:34.100098Z",
"updated_at": "2022-09-04T14:38:34.100119Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n1.727488 4.398083 2.370389\n6.884505 -3.757771 2.370389\n1.727488 4.398083 -2.370389\nLi Co Si O\n2 2 2 8\ndirect\n0.779175 0.131071 0.576222 Li\n-0.054849 0.631071 0.910247 Li\n0.294755 0.492997 0.034480 Co\n0.041483 0.992998 0.787753 Co\n0.431513 0.253394 0.358317 Si\n0.604925 0.753394 0.684905 Si\n0.458024 0.300459 0.056449 O\n0.786448 0.154008 0.220305 O\n0.181851 0.123077 0.500392 O\n0.295517 0.430097 0.663971 O\n0.255991 0.800459 0.758483 O\n0.566297 0.654009 0.940456 O\n0.877316 0.623077 0.304928 O\n0.733874 0.930098 0.725614 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.009359085703707,
"density_atomic": 0.08031252252343796,
"volume": 174.31901726053144,
"volume_molar": 7.4983832791984995,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4456305,
"spacegroup": 9
}
]
}