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{
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"results": [
{
"id": "jvasp-21477",
"created_at": "2022-09-04T14:37:36.952330Z",
"updated_at": "2022-09-04T14:37:36.952340Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
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],
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"density": 2.691090274851956,
"density_atomic": 0.07928530126462613,
"volume": 353.15499283462344,
"volume_molar": 7.595532417667477,
"formula_full": "K4 Be4 P4 O16",
"formula_reduced": "KBePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
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{
"id": "jvasp-40692",
"created_at": "2022-09-04T14:38:30.770007Z",
"updated_at": "2022-09-04T14:38:30.770026Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.612330 -0.000000 0.000000\n-0.000000 6.239462 0.000000\n0.000000 0.000000 8.391250\nLi Mn P O\n4 4 4 16\ndirect\n0.750000 0.750028 0.916139 Li\n0.250000 0.749971 0.416139 Li\n0.750000 0.250029 0.583861 Li\n0.250000 0.249971 0.083861 Li\n0.250000 -0.000024 0.749984 Mn\n0.750000 0.500024 0.249984 Mn\n0.250000 0.499976 0.750016 Mn\n0.750000 0.000024 0.250016 Mn\n0.250000 0.250006 0.396181 P\n0.750000 0.249994 0.896181 P\n0.250000 0.750005 0.103819 P\n0.750000 0.749994 0.603819 P\n0.528156 0.249984 0.780941 O\n0.971844 0.249984 0.780941 O\n0.028156 0.250016 0.280941 O\n0.471844 0.250016 0.280941 O\n0.250000 0.453785 0.499022 O\n0.750000 0.453795 0.998997 O\n0.250000 0.546205 0.001003 O\n0.250000 0.953785 0.000978 O\n0.528156 0.749984 0.719059 O\n0.971844 0.749984 0.719059 O\n0.471844 0.750015 0.219059 O\n0.028156 0.750015 0.219059 O\n0.750000 0.046214 0.999022 O\n0.750000 0.953795 0.501003 O\n0.750000 0.546214 0.500978 O\n0.250000 0.046205 0.498997 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09528861789846282,
"volume": 293.8441192403074,
"volume_molar": 6.3198951698691275,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.545095248768473,
"spacegroup": 63
},
{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08047122690751302,
"volume": 347.95045479026794,
"volume_molar": 7.483595058046465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 66
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{
"id": "jvasp-47058",
"created_at": "2022-09-04T14:38:05.419969Z",
"updated_at": "2022-09-04T14:38:05.419992Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n-2.767532 4.634724 0.000000\n2.767532 0.000000 5.518389\n2.767532 4.634724 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.806525 0.250000 0.806525 Li\n0.556525 0.750000 0.556525 Li\n0.442892 0.250000 0.442891 Ni\n0.192892 0.750000 0.192892 Ni\n0.121659 0.250000 0.121658 P\n0.871658 0.750000 0.871658 P\n0.777687 0.104415 0.269979 O\n0.294773 0.088897 0.161484 O\n0.750383 0.588897 0.205876 O\n0.874394 0.604415 0.673271 O\n0.161484 0.411104 0.294773 O\n0.269979 0.395585 0.777686 O\n0.673272 0.895585 0.874393 O\n0.205876 0.911104 0.750382 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.7677439436274436,
"density_atomic": 0.09889383090005313,
"volume": 141.5659588933214,
"volume_molar": 6.089500937713967,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
},
{
"id": "jvasp-111768",
"created_at": "2022-09-04T14:38:41.304875Z",
"updated_at": "2022-09-04T14:38:41.304901Z",
"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Ti",
"density": 5.516844182726141,
"density_atomic": 0.04852643137272798,
"volume": 288.5025666212094,
"volume_molar": 12.41002189867286,
"formula_full": "Ti2 Cr2 Cu2 Se8",
"formula_reduced": "TiCrCuSe4",
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"spacegroup": 74
},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08305295331105557,
"volume": 337.1343086998062,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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"spacegroup": 7
},
{
"id": "jvasp-45855",
"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10147590800092392,
"volume": 137.96378151031212,
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"formula_full": "Li2 Co2 Cu2 O8",
"formula_reduced": "LiCoCuO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-43012",
"created_at": "2022-09-04T14:38:15.986912Z",
"updated_at": "2022-09-04T14:38:15.986927Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n5.671868 -0.000000 -0.000000\n2.835934 5.020256 -0.000451\n2.835934 1.672994 4.733292\nLi Cr Fe O\n2 2 2 8\ndirect\n0.123565 0.126435 0.126435 Li\n0.876434 0.873565 0.873565 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.255730 0.265172 0.265172 O\n0.261096 0.266240 0.711567 O\n0.261096 0.711568 0.266240 O\n0.713925 0.265172 0.265172 O\n0.286074 0.734828 0.734828 O\n0.738903 0.733760 0.288432 O\n0.738903 0.288432 0.733760 O\n0.744269 0.734828 0.734828 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 134.78112156688195,
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"formula_full": "Li2 Cr2 Fe2 O8",
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"spacegroup": 74
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{
"id": "jvasp-102679",
"created_at": "2022-09-04T14:36:52.559914Z",
"updated_at": "2022-09-04T14:36:52.559939Z",
"structure_string": "Sr1 Ce1 V1 O4\n1.0\n3.708763 0.058823 -5.751534\n-0.272392 3.699214 -5.751534\n-0.053788 -0.058823 6.843404\nSr Ce V O\n1 1 1 4\ndirect\n0.643760 0.643759 -0.000000 Sr\n0.356396 0.356396 -0.000000 Ce\n-0.002302 -0.002302 0.000000 V\n0.996610 0.496610 0.499999 O\n0.496610 0.996610 0.499999 O\n0.834749 0.834747 -0.000001 O\n0.174174 0.174173 -0.000000 O\n",
"nsites": 7,
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"formula_full": "Sr1 Ce1 V1 O4",
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"spacegroup": 107
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
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],
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"volume": 299.2633901078033,
"volume_molar": 6.436450926942795,
"formula_full": "Ca4 Mg4 Ni4 H16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-46518",
"created_at": "2022-09-04T14:38:15.417846Z",
"updated_at": "2022-09-04T14:38:15.417865Z",
"structure_string": "Li3 Al3 V3 O12\n1.0\n2.721706 -4.714132 0.000000\n2.721706 4.714132 -0.000000\n-0.000000 0.000000 12.090292\nLi Al V O\n3 3 3 12\ndirect\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.666667 Al\n0.500000 0.000001 0.000000 Al\n0.500001 0.500001 0.333333 Al\n0.000001 0.500000 0.166667 V\n0.500000 0.000001 0.500000 V\n0.500001 0.500001 0.833333 V\n0.815705 0.200244 0.076179 O\n0.799758 0.184296 0.590488 O\n0.384538 0.200243 0.923820 O\n0.384538 0.184296 0.409512 O\n0.615463 0.799758 0.923820 O\n0.184296 0.384538 0.257154 O\n0.184296 0.799758 0.076179 O\n0.200244 0.815705 0.590488 O\n0.799758 0.615463 0.742846 O\n0.200243 0.384538 0.742846 O\n0.615463 0.815706 0.409512 O\n0.815706 0.615463 0.257154 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Li-O-V",
"density": 2.390250469199454,
"density_atomic": 0.06768766918238595,
"volume": 310.2485320245705,
"volume_molar": 8.89695395445396,
"formula_full": "Li3 Al3 V3 O12",
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"spacegroup": 180
},
{
"id": "jvasp-117267",
"created_at": "2022-09-04T14:38:46.707863Z",
"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.152036407527575,
"density_atomic": 0.05961274479289089,
"volume": 234.84910900579047,
"volume_molar": 10.10210279852467,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.397371173928572,
"spacegroup": 12
}
]
}