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{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
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"density": 4.302902676732136,
"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
"volume_molar": 17.394618376769234,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-103726",
"created_at": "2022-09-04T14:36:43.140641Z",
"updated_at": "2022-09-04T14:36:43.140656Z",
"structure_string": "Ba1 La1 Fe1 O4\n1.0\n3.868557 0.225011 -6.375269\n-0.111687 3.873485 -6.375269\n-0.206256 -0.225011 7.454344\nBa La Fe O\n1 1 1 4\ndirect\n0.645196 0.645195 -0.000001 Ba\n0.357274 0.357273 -0.000001 La\n0.987571 0.987569 -0.000002 Fe\n0.838511 0.838510 -0.000001 O\n0.193309 0.193309 -0.000000 O\n0.489068 0.989067 0.499998 O\n0.989069 0.489068 0.499999 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.4873282534064565,
"density_atomic": 0.06904580674135256,
"volume": 101.38197133711807,
"volume_molar": 8.721950027405864,
"formula_full": "Ba1 La1 Fe1 O4",
"formula_reduced": "BaLaFeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0092700671428565,
"spacegroup": 107
},
{
"id": "jvasp-47815",
"created_at": "2022-09-04T14:36:43.087370Z",
"updated_at": "2022-09-04T14:36:43.087381Z",
"structure_string": "Li1 Fe1 Si1 O4\n1.0\n-0.000000 4.429907 -0.000000\n2.214953 -2.214954 4.308982\n4.429907 0.000000 -0.000000\nLi Fe Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750001 0.500000 0.750000 Fe\n0.000000 0.000000 0.000000 Si\n0.347748 0.217635 0.084518 O\n0.697848 0.782365 0.347748 O\n0.869887 0.217635 0.697847 O\n0.084519 0.782365 0.869886 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.08278166217102753,
"volume": 84.55979037408004,
"volume_molar": 7.274728003840044,
"formula_full": "Li1 Fe1 Si1 O4",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.442975442857142,
"spacegroup": 82
},
{
"id": "jvasp-34833",
"created_at": "2022-09-04T14:37:02.406151Z",
"updated_at": "2022-09-04T14:37:02.406171Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.717460 -0.000000 0.000000\n0.000000 6.045039 0.000000\n0.000000 0.000000 9.962495\nLi Cu P 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\n0.037013 0.750000 0.282176 Cu\n0.462987 0.750000 0.782175 Cu\n0.962987 0.250000 0.717824 Cu\n0.537013 0.250000 0.217824 Cu\n0.079230 0.250000 0.405363 P\n0.420770 0.250000 0.905363 P\n0.920770 0.750000 0.594636 P\n0.579230 0.750000 0.094637 P\n0.301934 0.250000 0.051747 O\n0.698066 0.750000 0.948253 O\n0.246936 0.750000 0.598678 O\n0.718682 0.954548 0.164403 O\n0.753065 0.250000 0.401321 O\n0.253064 0.750000 0.098679 O\n0.218682 0.045452 0.335597 O\n0.218682 0.454548 0.335597 O\n0.781318 0.545452 0.664403 O\n0.281318 0.045452 0.835597 O\n0.781318 0.954548 0.664403 O\n0.718682 0.545452 0.164403 O\n0.198066 0.250000 0.551747 O\n0.746936 0.250000 0.901321 O\n0.281318 0.454548 0.835597 O\n0.801934 0.750000 0.448253 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.868319699875027,
"density_atomic": 0.09855588937696103,
"volume": 284.10275811021637,
"volume_molar": 6.110381427299838,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8274814214285715,
"spacegroup": 62
},
{
"id": "jvasp-105477",
"created_at": "2022-09-04T14:36:56.557734Z",
"updated_at": "2022-09-04T14:36:56.557764Z",
"structure_string": "In1 Ga1 Cu1 O4\n1.0\n3.359633 0.023887 7.911246\n1.629520 2.938090 7.911246\n0.040235 0.023887 8.594959\nIn Ga Cu O\n1 1 1 4\ndirect\n-0.000045 -0.000045 -0.000045 In\n0.212012 0.212012 0.212012 Ga\n0.785430 0.785432 0.785430 Cu\n0.874468 0.874470 0.874468 O\n0.133266 0.133266 0.133266 O\n0.706087 0.706089 0.706087 O\n0.288781 0.288782 0.288781 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cu-Ga-In-O",
"density": 6.224901989676877,
"density_atomic": 0.08408317875471943,
"volume": 83.25089635847173,
"volume_molar": 7.1621230895269745,
"formula_full": "In1 Ga1 Cu1 O4",
"formula_reduced": "InGaCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.1400538207142858,
"spacegroup": 160
},
{
"id": "jvasp-47823",
"created_at": "2022-09-04T14:36:44.285380Z",
"updated_at": "2022-09-04T14:36:44.285390Z",
"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.690915 -4.660802 -0.000000\n2.690915 4.660802 0.000000\n-0.000000 -0.000000 12.099466\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000001 0.500000 0.833333 Fe\n0.500001 0.500001 0.166667 Fe\n0.500000 0.000001 0.500000 Fe\n0.000001 0.500000 0.333333 Si\n0.500001 0.500001 0.666667 Si\n0.500000 0.000001 0.000000 Si\n0.815008 0.605752 0.258763 O\n0.790746 0.605752 0.741237 O\n0.394249 0.184993 0.074570 O\n0.394249 0.209256 0.592096 O\n0.605752 0.790746 0.592096 O\n0.209256 0.815008 0.925431 O\n0.209256 0.394249 0.741237 O\n0.184993 0.394249 0.258763 O\n0.790746 0.184994 0.925431 O\n0.184994 0.790746 0.407904 O\n0.605752 0.815008 0.074570 O\n0.815008 0.209256 0.407904 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.542016085033479,
"density_atomic": 0.06919304805466162,
"volume": 303.49869806877524,
"volume_molar": 8.703389905937641,
"formula_full": "Li3 Fe3 Si3 O12",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4433225857142857,
"spacegroup": 181
},
{
"id": "jvasp-106783",
"created_at": "2022-09-04T14:36:48.564899Z",
"updated_at": "2022-09-04T14:36:48.564915Z",
"structure_string": "Lu1 Ga1 Co1 O4\n1.0\n3.339729 0.008249 7.985831\n1.609290 2.926439 7.985831\n0.013911 0.008249 8.656044\nLu Ga Co O\n1 1 1 4\ndirect\n0.998906 0.998908 0.998905 Lu\n0.213706 0.213707 0.213706 Ga\n0.783551 0.783553 0.783551 Co\n0.705767 0.705768 0.705766 O\n0.290083 0.290083 0.290083 O\n0.878248 0.878249 0.878247 O\n0.136136 0.136136 0.136136 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Lu",
"Ga",
"Co",
"O"
],
"chemical_system": "Co-Ga-Lu-O",
"density": 7.263193316497728,
"density_atomic": 0.08328685751824595,
"volume": 84.04687376356449,
"volume_molar": 7.230601489173376,
"formula_full": "Lu1 Ga1 Co1 O4",
"formula_reduced": "LuGaCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9195261392857148,
"spacegroup": 160
},
{
"id": "jvasp-106732",
"created_at": "2022-09-04T14:36:50.281365Z",
"updated_at": "2022-09-04T14:36:50.281390Z",
"structure_string": "Sr1 La1 Ga1 O4\n1.0\n3.730521 0.020784 -5.787105\n-0.305893 3.718017 -5.787105\n-0.019038 -0.020784 6.885275\nSr La Ga O\n1 1 1 4\ndirect\n0.642266 0.642266 -0.000001 Sr\n0.358267 0.358266 -0.000000 La\n0.006809 0.006809 -0.000000 Ga\n0.994482 0.494482 0.499999 O\n0.494482 0.994483 0.500001 O\n0.834398 0.834398 -0.000001 O\n0.169297 0.169297 -0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sr",
"density": 6.3201104784417685,
"density_atomic": 0.07395616127930597,
"volume": 94.65066708321304,
"volume_molar": 8.142852002900108,
"formula_full": "Sr1 La1 Ga1 O4",
"formula_reduced": "SrLaGaO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.2882439478571428,
"spacegroup": 107
},
{
"id": "jvasp-43046",
"created_at": "2022-09-04T14:36:56.565735Z",
"updated_at": "2022-09-04T14:36:56.565756Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n6.052721 -0.000000 0.000000\n-0.000000 6.052721 0.000000\n-0.000000 0.000000 8.458378\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.235150 0.000000 Li\n0.000000 0.764850 0.500000 Li\n0.235150 0.000000 0.250000 Li\n0.764850 0.000000 0.750000 Li\n0.243789 0.500000 0.250000 Cr\n0.500000 0.243789 0.000000 Cr\n0.500000 0.756211 0.500000 Cr\n0.756211 0.500000 0.750000 Cr\n0.748883 0.748883 0.125000 Sn\n0.748883 0.251117 0.375000 Sn\n0.251117 0.748883 0.875000 Sn\n0.251117 0.251117 0.625000 Sn\n0.737141 0.974407 0.498944 O\n0.737141 0.025593 0.001056 O\n0.736640 0.479350 0.984776 O\n0.736640 0.520650 0.515224 O\n0.520650 0.736640 0.734776 O\n0.520650 0.263360 0.765224 O\n0.479350 0.736640 0.265224 O\n0.025593 0.737141 0.248944 O\n0.263360 0.520650 0.484776 O\n0.263360 0.479350 0.015224 O\n0.262859 0.974407 0.501056 O\n0.262859 0.025593 0.998944 O\n0.974407 0.262859 0.748944 O\n0.025593 0.262859 0.251056 O\n0.479350 0.263360 0.234776 O\n0.974407 0.737141 0.751056 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 5.179620752156476,
"density_atomic": 0.09035862853428178,
"volume": 309.8763278525956,
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"formula_full": "Li4 Cr4 Sn4 O16",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-101720",
"created_at": "2022-09-04T14:36:42.763630Z",
"updated_at": "2022-09-04T14:36:42.763648Z",
"structure_string": "Ga1 Ag1 Sn1 Se4\n1.0\n5.377381 0.080614 -4.359982\n-1.172184 5.248687 -4.359982\n-0.063610 -0.080614 6.922545\nGa Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250001 0.750001 0.500001 Ag\n0.750000 0.250000 0.500000 Sn\n0.659528 0.650163 0.520769 Se\n0.129394 0.138760 0.479232 Se\n0.861241 0.340472 0.990635 Se\n0.349838 0.870606 0.009366 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.285873900968978,
"density_atomic": 0.03640106837698921,
"volume": 192.30204804716726,
"volume_molar": 16.543857168233203,
"formula_full": "Ga1 Ag1 Sn1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-50638",
"created_at": "2022-09-04T14:36:50.326436Z",
"updated_at": "2022-09-04T14:36:50.326464Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.4628876503827035,
"density_atomic": 0.07476772215544732,
"volume": 374.49315283119154,
"volume_molar": 8.0544660000201,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.028649557142857,
"spacegroup": 14
},
{
"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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"elements": [
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],
"chemical_system": "Ce-O-Sr-V",
"density": 6.217180543387879,
"density_atomic": 0.07648211224827152,
"volume": 91.52466889613393,
"volume_molar": 7.873920558641607,
"formula_full": "Sr1 Ce1 V1 O4",
"formula_reduced": "SrCeVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
}
]
}