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{
"id": "jvasp-9497",
"created_at": "2022-09-04T14:38:07.857023Z",
"updated_at": "2022-09-04T14:38:07.857055Z",
"structure_string": "Mn2 Zn2 Si2 O10\n1.0\n5.155341 -0.061568 -0.045824\n-1.144134 5.231379 0.008713\n-1.915281 -2.394428 6.283152\nMn Zn Si O\n2 2 2 10\ndirect\n0.004250 0.494927 0.514556 Mn\n0.004245 0.494913 0.014557 Mn\n0.304203 0.171069 0.786959 Zn\n0.704310 0.818802 0.242135 Zn\n0.688971 0.830187 0.748960 Si\n0.319528 0.159647 0.280148 Si\n0.753463 0.693477 0.934857 O\n0.942930 0.838560 0.645714 O\n0.255012 0.296339 0.094239 O\n0.065584 0.151295 0.383406 O\n0.632463 0.297950 0.469016 O\n0.319676 0.841344 0.167722 O\n0.376041 0.691898 0.560088 O\n0.688816 0.148483 0.861399 O\n0.881494 0.533289 0.247698 O\n0.127003 0.456563 0.781414 O\n",
"nsites": 16,
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"volume": 168.53504593843417,
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"formula_full": "Mn2 Zn2 Si2 O10",
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"spacegroup": 2
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{
"id": "jvasp-46477",
"created_at": "2022-09-04T14:38:07.857268Z",
"updated_at": "2022-09-04T14:38:07.857300Z",
"structure_string": "Li4 V2 B2 O8\n1.0\n4.630864 0.000000 0.000000\n0.000000 5.355729 0.000000\n0.000000 0.000000 5.837016\nLi V B O\n4 2 2 8\ndirect\n0.010508 0.659355 0.255130 Li\n0.510508 0.340646 0.244871 Li\n0.010508 0.659355 0.744871 Li\n0.510508 0.340646 0.755130 Li\n0.020966 0.141584 0.000000 V\n0.520966 0.858416 0.500000 V\n0.495923 0.823223 0.000000 B\n0.995923 0.176777 0.500000 B\n0.174510 0.819981 0.000000 O\n0.593141 0.093412 0.000000 O\n0.097222 0.308488 0.288764 O\n0.597221 0.691512 0.211236 O\n0.093141 0.906589 0.500000 O\n0.674509 0.180019 0.500000 O\n0.597221 0.691512 0.788764 O\n0.097222 0.308488 0.711237 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.2032649275288194,
"density_atomic": 0.11052193466583192,
"volume": 144.76764316854138,
"volume_molar": 5.448819529090054,
"formula_full": "Li4 V2 B2 O8",
"formula_reduced": "Li2VBO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.596025097916667,
"spacegroup": 31
},
{
"id": "jvasp-47608",
"created_at": "2022-09-04T14:38:16.464675Z",
"updated_at": "2022-09-04T14:38:16.464693Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n-2.830710 1.634311 4.622529\n-0.000000 3.268622 -4.622529\n-2.848159 -1.644386 -4.629654\nLi Co Ni O\n2 3 1 8\ndirect\n0.873420 0.126579 0.620260 Li\n0.126580 0.873419 0.379740 Li\n0.500000 0.500000 0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.499999 0.500000 Ni\n0.736989 0.709473 0.764505 O\n0.736989 0.263009 0.764505 O\n0.264134 0.735865 0.792401 O\n0.290525 0.263009 0.764505 O\n0.709474 0.736989 0.235496 O\n0.735866 0.264133 0.207600 O\n0.263010 0.736989 0.235496 O\n0.263010 0.290525 0.235496 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.86130027941216,
"density_atomic": 0.10860849644788458,
"volume": 128.90335892567902,
"volume_molar": 5.544815513480295,
"formula_full": "Li2 Co3 Ni1 O8",
"formula_reduced": "Li2Co3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6824387928571425,
"spacegroup": 166
},
{
"id": "jvasp-46919",
"created_at": "2022-09-04T14:38:07.478652Z",
"updated_at": "2022-09-04T14:38:07.478670Z",
"structure_string": "Li7 Co1 O1 F7\n1.0\n2.866925 0.000000 0.000000\n0.000000 5.805572 0.000000\n0.000000 0.000000 8.207959\nLi Co O F\n7 1 1 7\ndirect\n0.000000 0.491714 0.740080 Li\n0.000000 0.012594 0.752224 Li\n0.499999 0.233728 0.000000 Li\n0.000000 0.012594 0.247776 Li\n0.000000 0.491714 0.259920 Li\n0.499999 0.246940 0.500000 Li\n0.499999 0.752605 0.500000 Li\n0.499999 0.776249 0.000000 Co\n0.000000 0.001391 0.000000 O\n0.499999 0.742070 0.740412 F\n0.499999 0.253534 0.742502 F\n0.000000 0.491085 0.000000 F\n0.499999 0.742070 0.259588 F\n0.499999 0.253534 0.257498 F\n0.000000 0.999878 0.500000 F\n0.000000 0.498298 0.500000 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.11784264549161,
"density_atomic": 0.11711794864581233,
"volume": 136.61441465634906,
"volume_molar": 5.1419452181596315,
"formula_full": "Li7 Co1 O1 F7",
"formula_reduced": "Li7CoOF7",
"formula_anonymous": "ABC7D7",
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"spacegroup": 25
},
{
"id": "jvasp-44675",
"created_at": "2022-09-04T14:38:06.262658Z",
"updated_at": "2022-09-04T14:38:06.262681Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-2.908803 2.874298 4.363274\n2.874298 -2.908803 4.363274\n2.896031 2.896031 -4.385765\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.775607 0.253750 0.992197 O\n0.239463 0.251275 0.972696 O\n0.746251 0.224394 0.507804 O\n0.748725 0.760538 0.527305 O\n0.251275 0.239462 0.472697 O\n0.760538 0.748725 0.027305 O\n0.253750 0.775606 0.492197 O\n0.224394 0.746251 0.007805 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.224888650423268,
"density_atomic": 0.11013412084460651,
"volume": 145.2774115532748,
"volume_molar": 5.468006385139194,
"formula_full": "Li4 Mn2 Cr2 O8",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.657314830172414,
"spacegroup": 15
},
{
"id": "jvasp-40734",
"created_at": "2022-09-04T14:38:05.549617Z",
"updated_at": "2022-09-04T14:38:05.549642Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n4.937306 -0.250811 0.000000\n1.935293 4.549124 -0.000000\n-3.436299 -2.149156 2.830700\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.749999 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500000 Fe\n0.505946 0.005945 0.500000 O\n0.237675 0.237674 0.000000 O\n0.994056 0.494054 0.500000 O\n0.762326 0.762325 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.721054749212117,
"density_atomic": 0.12316654218721017,
"volume": 64.95270434595942,
"volume_molar": 4.8894291039253925,
"formula_full": "Li2 V1 Fe1 O4",
"formula_reduced": "Li2VFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4844667125,
"spacegroup": 119
},
{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
"nsites": 24,
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"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-Cu-H-N",
"density": 2.6365612067643243,
"density_atomic": 0.08210536102352524,
"volume": 292.3073438910207,
"volume_molar": 7.3346498753893865,
"formula_full": "Cu4 H12 N4 Cl4",
"formula_reduced": "CuH3NCl",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.2448696279166667,
"spacegroup": 199
},
{
"id": "jvasp-38004",
"created_at": "2022-09-04T14:38:06.297332Z",
"updated_at": "2022-09-04T14:38:06.297347Z",
"structure_string": "Li6 P1 S5 Br1\n1.0\n5.092644 5.092644 -0.000000\n5.092644 -0.000000 -5.092644\n-0.000000 5.092644 -5.092644\nLi P S Br\n6 1 5 1\ndirect\n0.023282 0.476718 0.023282 Li\n0.476718 0.023282 0.476718 Li\n0.023282 0.476718 0.476718 Li\n0.476718 0.023282 0.023282 Li\n0.023282 0.023282 0.476718 Li\n0.476718 0.476718 0.023282 Li\n0.500000 0.500000 0.500000 P\n0.616754 0.616754 0.149735 S\n0.616754 0.149735 0.616754 S\n0.149735 0.616754 0.616754 S\n0.616754 0.616754 0.616754 S\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Br\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"P",
"S",
"Br"
],
"chemical_system": "Br-Li-P-S",
"density": 1.9666342056114832,
"density_atomic": 0.04921340368874698,
"volume": 264.15567763244445,
"volume_molar": 12.236789794275108,
"formula_full": "Li6 P1 S5 Br1",
"formula_reduced": "Li6PS5Br",
"formula_anonymous": "ABC5D6",
"energy_above_hull": 1.4717638157692308,
"spacegroup": 216
},
{
"id": "jvasp-45057",
"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
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"density": 4.082454861100309,
"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
"volume_molar": 5.953139860994871,
"formula_full": "Li4 Mn1 Cr5 O12",
"formula_reduced": "Li4MnCr5O12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.362555738244514,
"spacegroup": 12
},
{
"id": "jvasp-35205",
"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ge",
"N",
"O"
],
"chemical_system": "Ge-N-O-Si",
"density": 3.6910703480471905,
"density_atomic": 0.07678736450090938,
"volume": 130.2297593490342,
"volume_molar": 7.8426194194080985,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.31815291,
"spacegroup": 8
},
{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.876016753852587,
"density_atomic": 0.11331664401405822,
"volume": 176.49657889196553,
"volume_molar": 5.314436208729306,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.121972063333333,
"spacegroup": 5
},
{
"id": "jvasp-44355",
"created_at": "2022-09-04T14:38:06.344895Z",
"updated_at": "2022-09-04T14:38:06.344922Z",
"structure_string": "Li6 Mn2 Al4 O12\n1.0\n5.245438 0.006461 -0.023450\n-0.063217 -5.849733 -0.018561\n-1.383712 -0.017504 -7.642574\nLi Mn Al O\n6 2 4 12\ndirect\n0.164753 0.835406 0.082481 Li\n-0.002565 0.660380 0.756978 Li\n0.328914 0.654203 0.401113 Li\n0.671087 0.345796 0.598887 Li\n0.002565 0.339619 0.243022 Li\n0.835247 0.164593 0.917519 Li\n0.504860 0.829136 0.738988 Mn\n0.495140 0.170863 0.261011 Mn\n0.328485 0.332700 0.915239 Al\n0.159259 0.176193 0.582383 Al\n0.840741 0.823806 0.417617 Al\n0.671515 0.667299 0.084761 Al\n0.474665 0.170057 0.757607 O\n0.171152 0.860133 0.577592 O\n0.525335 0.829942 0.242392 O\n0.801330 0.822131 0.914391 O\n0.679475 0.680196 0.573675 O\n0.975458 0.677036 0.251463 O\n0.345720 0.647377 0.921256 O\n0.654280 0.352622 0.078743 O\n0.024542 0.322963 0.748536 O\n0.320525 0.319803 0.426325 O\n0.198670 0.177868 0.085608 O\n0.828848 0.139866 0.422407 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.194110796244719,
"density_atomic": 0.10226124574153787,
"volume": 234.69301421047868,
"volume_molar": 5.888976529017428,
"formula_full": "Li6 Mn2 Al4 O12",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.2387278201149425,
"spacegroup": 2
}
]
}