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{
"id": "jvasp-47371",
"created_at": "2022-09-04T14:38:10.357266Z",
"updated_at": "2022-09-04T14:38:10.357292Z",
"structure_string": "Li4 Fe1 Si2 O7\n1.0\n-0.000000 4.475618 -0.000000\n-4.771257 2.237808 0.065670\n-1.114561 0.000000 6.700507\nLi Fe Si O\n4 1 2 7\ndirect\n0.163738 0.702273 0.434672 Li\n0.720526 0.574584 0.146693 Li\n0.295110 0.425416 0.853307 Li\n0.866011 0.297728 0.565329 Li\n0.000990 -0.000000 0.000000 Fe\n0.566738 0.848396 0.709525 Si\n0.415134 0.151605 0.290475 Si\n0.338156 0.894309 0.227134 O\n0.864025 0.733119 0.889568 O\n0.493829 0.591356 0.653652 O\n0.085185 0.408644 0.346348 O\n0.597144 0.266881 0.110433 O\n0.232465 0.105692 0.772867 O\n0.687952 -0.000000 0.500000 O\n",
"nsites": 14,
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],
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"volume": 142.75721061455235,
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"formula_full": "Li4 Fe1 Si2 O7",
"formula_reduced": "Li4FeSi2O7",
"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-44523",
"created_at": "2022-09-04T14:38:05.467393Z",
"updated_at": "2022-09-04T14:38:05.467430Z",
"structure_string": "Li2 Cr2 Sn2 O8\n1.0\n6.283683 0.000000 0.000000\n3.141841 5.228053 0.041495\n3.141841 1.781805 4.915224\nLi Cr Sn O\n2 2 2 8\ndirect\n0.124707 0.125292 0.125293 Li\n0.875292 0.874706 0.874708 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.499999 0.500000 Sn\n0.500000 0.499999 0.500000 Sn\n0.275482 0.258316 0.258316 O\n0.263560 0.250751 0.722130 O\n0.263560 0.722129 0.250752 O\n0.707884 0.258316 0.258316 O\n0.292116 0.741683 0.741684 O\n0.736440 0.749247 0.277870 O\n0.736440 0.277869 0.749248 O\n0.724518 0.741683 0.741684 O\n",
"nsites": 14,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.9843687457731765,
"density_atomic": 0.08695245183533787,
"volume": 161.00753577957576,
"volume_molar": 6.92578602775244,
"formula_full": "Li2 Cr2 Sn2 O8",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2448947285714294,
"spacegroup": 74
},
{
"id": "jvasp-12537",
"created_at": "2022-09-04T14:38:07.375007Z",
"updated_at": "2022-09-04T14:38:07.375035Z",
"structure_string": "Rb4 Cu2 Cl8\n1.0\n6.929594 -0.000000 -0.000000\n0.000000 6.287457 -2.913019\n0.000000 0.206488 8.687614\nRb Cu Cl\n4 2 8\ndirect\n0.500000 0.141574 0.283149 Rb\n0.000000 0.358427 0.716851 Rb\n0.000000 0.641574 0.283149 Rb\n0.500000 0.858427 0.716851 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.653625 0.307248 Cl\n0.000000 0.846376 0.692752 Cl\n0.500000 0.346376 0.692752 Cl\n0.000000 0.153625 0.307248 Cl\n0.761519 0.238482 0.000000 Cl\n0.261519 0.261519 0.000000 Cl\n0.238481 0.761519 0.000000 Cl\n0.738480 0.738482 0.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Rb",
"density": 3.2656250531834927,
"density_atomic": 0.03658376762856119,
"volume": 382.68338412116157,
"volume_molar": 16.4612371835056,
"formula_full": "Rb4 Cu2 Cl8",
"formula_reduced": "Rb2CuCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0223920096428571,
"spacegroup": 64
},
{
"id": "jvasp-12535",
"created_at": "2022-09-04T14:38:10.946337Z",
"updated_at": "2022-09-04T14:38:10.946367Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.387337153891508,
"density_atomic": 0.030826098792788022,
"volume": 454.16061546118823,
"volume_molar": 19.5358510996822,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0001828571428569,
"spacegroup": 11
},
{
"id": "jvasp-44725",
"created_at": "2022-09-04T14:38:07.477471Z",
"updated_at": "2022-09-04T14:38:07.477500Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.945104 0.037206 -0.052205\n2.391213 4.328783 -0.061798\n2.298611 1.386172 7.994706\nLi Fe P O\n2 2 2 8\ndirect\n0.440663 0.571101 0.494529 Li\n0.073098 0.938616 0.994568 Li\n0.810915 0.684060 0.750714 Fe\n0.186031 0.308916 0.250687 Fe\n0.433484 0.317171 0.873802 P\n0.819134 0.931474 0.373803 P\n0.765401 0.036105 0.849274 O\n0.467102 0.594666 0.904799 O\n0.278831 0.414554 0.716443 O\n0.734161 0.710336 0.524243 O\n0.538085 0.263409 0.349256 O\n0.096701 0.965054 0.404741 O\n0.916401 0.776797 0.216467 O\n0.212281 0.232211 0.024205 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.060478453751701,
"density_atomic": 0.08178028758788695,
"volume": 171.1903982356946,
"volume_molar": 7.363804820970061,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-58567",
"created_at": "2022-09-04T14:38:04.211293Z",
"updated_at": "2022-09-04T14:38:04.211310Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n3.131297 0.000000 0.000000\n-1.565648 4.915615 -0.000000\n0.000000 0.000000 9.540779\nCa Cu O\n2 4 8\ndirect\n0.394677 0.789353 0.750000 Ca\n0.605323 0.210646 0.250000 Ca\n0.863275 0.726548 0.069413 Cu\n0.136725 0.273451 0.930587 Cu\n0.863275 0.726548 0.430587 Cu\n0.136725 0.273451 0.569413 Cu\n0.227176 0.454354 0.394115 O\n0.772824 0.545645 0.605885 O\n0.772824 0.545645 0.894115 O\n0.227176 0.454354 0.105885 O\n0.937921 0.875843 0.250000 O\n0.062079 0.124156 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 5.227813651119408,
"density_atomic": 0.09533274031256642,
"volume": 146.85406035847026,
"volume_molar": 6.316970161830315,
"formula_full": "Ca2 Cu4 O8",
"formula_reduced": "Ca(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.170313617142857,
"spacegroup": 63
},
{
"id": "jvasp-30454",
"created_at": "2022-09-04T14:38:05.493422Z",
"updated_at": "2022-09-04T14:38:05.493431Z",
"structure_string": "Mg4 Pb2 O8\n1.0\n5.430465 -0.000012 -0.000278\n-0.000018 9.506627 0.000029\n-0.000164 0.000009 3.181258\nMg Pb O\n4 2 8\ndirect\n0.057566 0.323185 0.500019 Mg\n0.442430 0.823182 0.499996 Mg\n0.557586 0.176827 0.499983 Mg\n0.942415 0.676827 0.500011 Mg\n0.000023 0.000001 0.000009 Pb\n0.499978 0.500004 -0.000011 Pb\n0.152558 0.787069 0.000013 O\n0.270876 0.034266 0.500046 O\n0.229126 0.534266 0.499950 O\n0.347443 0.287073 -0.000002 O\n0.652548 0.712925 0.000006 O\n0.770819 0.465726 0.500031 O\n0.729180 0.965723 0.499970 O\n0.847447 0.212929 -0.000018 O\n",
"nsites": 14,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Mg-O-Pb",
"density": 6.467039437439655,
"density_atomic": 0.08524436337452289,
"volume": 164.23373283334533,
"volume_molar": 7.064561833304565,
"formula_full": "Mg4 Pb2 O8",
"formula_reduced": "Mg2PbO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
},
{
"id": "jvasp-10055",
"created_at": "2022-09-04T14:38:10.796492Z",
"updated_at": "2022-09-04T14:38:10.796510Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.764526 0.001760 0.000617\n-0.001785 5.764558 -0.000731\n-2.881791 -2.882605 4.076172\nMg Co O\n2 4 8\ndirect\n0.125004 0.875010 0.250006 Mg\n0.874998 0.124991 0.749994 Mg\n0.000000 0.500001 0.500000 Co\n0.500001 0.500001 0.500000 Co\n0.500001 0.000000 0.000000 Co\n0.500001 0.500000 0.000000 Co\n0.735849 0.264154 0.028284 O\n0.735846 0.707558 0.471712 O\n0.735869 0.264150 0.471715 O\n0.707566 0.735874 0.971717 O\n0.264133 0.735851 0.528285 O\n0.264156 0.292443 0.528289 O\n0.292436 0.264128 0.028284 O\n0.264153 0.735847 0.971716 O\n",
"nsites": 14,
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"Co",
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],
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"density": 5.055060286141013,
"density_atomic": 0.10335986620860432,
"volume": 135.4490917368714,
"volume_molar": 5.826382116097089,
"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.255020692857143,
"spacegroup": 227
},
{
"id": "jvasp-9801",
"created_at": "2022-09-04T14:38:10.821065Z",
"updated_at": "2022-09-04T14:38:10.821098Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n5.912843 -0.000000 -3.104319\n-1.629806 5.683789 -3.104319\n-0.273322 -0.362714 6.662700\nMg Sb O\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.750426 0.751282 0.500853 O\n0.750429 0.249574 0.999146 O\n0.248719 0.249574 0.999147 O\n0.249573 0.248719 0.499146 O\n0.249573 0.750429 0.499146 O\n0.249570 0.750427 0.000853 O\n0.750427 0.249571 0.500853 O\n0.751281 0.750427 0.000853 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.23270383124062,
"density_atomic": 0.0664766514595707,
"volume": 210.60025877678905,
"volume_molar": 9.059031446044635,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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],
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"density": 5.029418949793117,
"density_atomic": 0.10305994042607734,
"volume": 135.84327666133183,
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"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-57350",
"created_at": "2022-09-04T14:38:14.912086Z",
"updated_at": "2022-09-04T14:38:14.912104Z",
"structure_string": "Na2 Ni2 As2 O8\n1.0\n4.802576 -0.002176 7.991028\n2.214882 4.261342 7.991028\n-0.003585 -0.002176 9.323156\nNa Ni As O\n2 2 2 8\ndirect\n0.713130 0.713127 0.713129 Na\n0.286872 0.286871 0.286872 Na\n0.835578 0.835574 0.835576 Ni\n0.164425 0.164424 0.164424 Ni\n0.433890 0.433888 0.433889 As\n0.566113 0.566110 0.566112 As\n0.463728 0.783729 0.115572 O\n0.536274 0.216269 0.884429 O\n0.115572 0.463727 0.783730 O\n0.783731 0.115570 0.463728 O\n0.370603 0.370602 0.370603 O\n0.216271 0.884428 0.536273 O\n0.629399 0.629396 0.629398 O\n0.884430 0.536271 0.216271 O\n",
"nsites": 14,
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"As",
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],
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"density": 3.8355110832807937,
"density_atomic": 0.073292917929206,
"volume": 191.01436258169815,
"volume_molar": 8.216538418919024,
"formula_full": "Na2 Ni2 As2 O8",
"formula_reduced": "NaNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-11481",
"created_at": "2022-09-04T14:38:14.919227Z",
"updated_at": "2022-09-04T14:38:14.919255Z",
"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.690078 -4.659352 -0.000000\n2.690078 4.659352 -0.000000\n0.000000 0.000000 9.213122\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.494469 Rb\n0.000000 0.000000 0.994469 Rb\n0.666667 0.333333 0.680383 Li\n0.333333 0.666667 0.180383 Li\n0.333333 0.666667 0.791531 Cr\n0.666667 0.333333 0.291531 Cr\n0.619683 0.965250 0.734360 O\n0.034751 0.654433 0.734360 O\n0.345567 0.380318 0.734360 O\n0.965250 0.619683 0.234360 O\n0.666667 0.333333 0.471939 O\n0.333333 0.666667 0.971938 O\n0.380318 0.345567 0.234360 O\n0.654433 0.034751 0.234360 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Rb",
"density": 2.996779614281611,
"density_atomic": 0.06061789119179148,
"volume": 230.9549165229918,
"volume_molar": 9.93459297511076,
"formula_full": "Rb2 Li2 Cr2 O8",
"formula_reduced": "RbLiCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.997331628571429,
"spacegroup": 159
}
]
}