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{
"id": "jvasp-94993",
"created_at": "2022-09-04T14:36:13.550645Z",
"updated_at": "2022-09-04T14:36:13.550666Z",
"structure_string": "Li1 Cu1 P1 O4\n1.0\n4.965129 -0.000000 -0.000001\n-2.482564 3.313126 2.482565\n0.000001 -0.000000 4.965129\nLi Cu P O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.750001 0.500001 0.750000 P\n0.698111 0.763105 0.435553 O\n0.801344 0.236896 0.698110 O\n0.435553 0.236896 0.064995 O\n0.064995 0.763105 0.801344 O\n",
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{
"id": "jvasp-47499",
"created_at": "2022-09-04T14:36:31.833432Z",
"updated_at": "2022-09-04T14:36:31.833458Z",
"structure_string": "Li3 Fe3 P3 O12\n1.0\n2.606321 -4.514281 0.000000\n2.606321 4.514281 -0.000000\n-0.000000 0.000000 12.971233\nLi Fe P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n-0.000000 0.500000 0.666667 Fe\n0.500000 0.500000 0.333333 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 -0.000000 0.500000 P\n0.780697 0.598066 0.766816 O\n0.817369 0.598066 0.233184 O\n0.401933 0.219302 0.899851 O\n0.401933 0.182631 0.433483 O\n0.598066 0.817369 0.433483 O\n0.219302 0.817369 0.566517 O\n0.219302 0.401933 0.766816 O\n0.182631 0.401933 0.233184 O\n0.817369 0.219302 0.100149 O\n0.182631 0.780697 0.100149 O\n0.598066 0.780697 0.899851 O\n0.780697 0.182631 0.566517 O\n",
"nsites": 21,
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"O"
],
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"density_atomic": 0.06880049235019278,
"volume": 305.2303738338169,
"volume_molar": 8.753048930736504,
"formula_full": "Li3 Fe3 P3 O12",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 180
},
{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "H-O-Rb-Se",
"density": 3.4068516905959405,
"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
"volume_molar": 9.620668697647748,
"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.901786766666667,
"spacegroup": 1
},
{
"id": "jvasp-43243",
"created_at": "2022-09-04T14:36:30.477504Z",
"updated_at": "2022-09-04T14:36:30.477523Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.537627 0.005059 0.018925\n-1.199800 4.945327 0.016942\n-1.700142 -0.418284 7.156113\nLi Co P O\n2 2 2 8\ndirect\n0.734246 0.710253 0.986491 Li\n0.265755 0.289748 0.013507 Li\n0.964139 0.769157 0.584884 Co\n0.035862 0.230844 0.415114 Co\n0.345145 0.812821 0.254880 P\n0.654856 0.187181 0.745119 P\n0.149556 0.615748 0.371285 O\n0.318443 0.088689 0.619353 O\n0.646258 0.329642 0.924824 O\n0.197641 0.057982 0.210814 O\n0.802360 0.942019 0.789185 O\n0.353743 0.670360 0.075175 O\n0.681558 0.911313 0.380645 O\n0.850445 0.384254 0.628714 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.3214491567807514,
"density_atomic": 0.08704974082287231,
"volume": 160.82758969365594,
"volume_molar": 6.918045594476581,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-48293",
"created_at": "2022-09-04T14:36:15.770647Z",
"updated_at": "2022-09-04T14:36:15.770673Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.189895 0.000043 -0.000355\n-2.594975 -4.494699 0.000272\n-0.005392 0.003632 -9.308958\nLi Fe Si O\n2 2 2 8\ndirect\n0.999895 0.999902 0.210551 Li\n0.000124 0.999940 0.710542 Li\n0.333196 0.666619 0.132441 Fe\n0.666718 0.333324 0.632440 Fe\n0.333447 0.666709 0.762493 Si\n0.666602 0.333370 0.262493 Si\n0.627681 0.655984 0.702630 O\n0.028637 0.372342 0.702403 O\n0.333390 0.667210 0.936701 O\n0.655953 0.028390 0.202626 O\n0.344000 0.971354 0.702196 O\n0.666716 0.333944 0.436701 O\n0.971344 0.627446 0.202354 O\n0.372317 0.343773 0.202249 O\n",
"nsites": 14,
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"density": 2.368567008843596,
"density_atomic": 0.06447180717247214,
"volume": 217.14917905973715,
"volume_molar": 9.34073515868701,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
"nsites": 28,
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],
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"density": 3.866232831302469,
"density_atomic": 0.0921346612584981,
"volume": 303.9030004293569,
"volume_molar": 6.536238021328313,
"formula_full": "Na4 Co4 P4 O16",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
"nsites": 28,
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"elements": [
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"B",
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],
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"density": 3.3866507682701865,
"density_atomic": 0.11321944291810526,
"volume": 247.30734649748428,
"volume_molar": 5.318998755678369,
"formula_full": "Mg4 Al4 B4 O16",
"formula_reduced": "MgAlBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 3.308892450526412,
"density_atomic": 0.08178130826495658,
"volume": 513.5647850475518,
"volume_molar": 7.363712916513097,
"formula_full": "Li6 Al6 Ge6 O24",
"formula_reduced": "LiAlGeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.983373870522438,
"density_atomic": 0.04538315815589415,
"volume": 308.4844812233885,
"volume_molar": 13.269549772877307,
"formula_full": "Dy2 Mg2 Mn2 S8",
"formula_reduced": "DyMgMnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8182818273399015,
"spacegroup": 15
},
{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.775485203630009,
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"volume": 344.43438168894806,
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"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
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"spacegroup": 74
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{
"id": "jvasp-121337",
"created_at": "2022-09-04T14:38:53.013183Z",
"updated_at": "2022-09-04T14:38:53.013212Z",
"structure_string": "Ba4 Na4 P4 O16\n1.0\n5.427865 0.000000 0.000000\n0.000000 7.858168 0.000000\n-0.000000 0.000000 10.053323\nBa Na P O\n4 4 4 16\ndirect\n0.250000 0.973634 0.189434 Ba\n0.749999 0.026367 0.810566 Ba\n0.749999 0.526367 0.689434 Ba\n0.250000 0.473633 0.310566 Ba\n0.250000 0.617748 0.944312 Na\n0.749999 0.382253 0.055687 Na\n0.749999 0.882253 0.444313 Na\n0.250000 0.117747 0.555687 Na\n0.250000 0.253463 0.930135 P\n0.749999 0.746538 0.069865 P\n0.749999 0.246538 0.430135 P\n0.250000 0.753463 0.569865 P\n0.749999 0.710172 0.916806 O\n0.250000 0.289828 0.083193 O\n0.250000 0.057809 0.904864 O\n0.749999 0.942191 0.095136 O\n0.749999 0.442191 0.404864 O\n0.250000 0.557809 0.595135 O\n0.515240 0.663920 0.129546 O\n0.984759 0.163920 0.370454 O\n0.484759 0.836080 0.629546 O\n0.015240 0.336080 0.870454 O\n0.515240 0.163920 0.370454 O\n0.984759 0.663920 0.129546 O\n0.749999 0.210172 0.583193 O\n0.015240 0.836080 0.629546 O\n0.484759 0.336080 0.870454 O\n0.250000 0.789828 0.416806 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9543921026743116,
"density_atomic": 0.06529772467664506,
"volume": 428.8051404341615,
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"formula_full": "Ba4 Na4 P4 O16",
"formula_reduced": "BaNaPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.424003860554188,
"spacegroup": 2
}
]
}