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"results": [
{
"id": "jvasp-12701",
"created_at": "2022-09-04T14:38:14.297972Z",
"updated_at": "2022-09-04T14:38:14.297995Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.354030 -0.071173 -0.067175\n-0.488859 5.434052 0.038918\n-2.322773 -2.436921 6.627417\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.136068 0.534741 0.097724 Li\n0.523179 0.191508 0.862006 Li\n0.501560 0.904771 0.477216 Li\n0.747909 0.428968 0.666844 Li\n0.000874 0.996600 0.016770 Mn\n0.008098 0.000493 0.501074 Mn\n0.659204 0.365347 0.259678 P\n0.345860 0.651176 0.781827 P\n0.368837 0.274562 0.093380 O\n0.698816 0.651047 0.398725 O\n0.623927 0.762574 0.953172 O\n0.855825 0.336936 0.143826 O\n0.705775 0.195302 0.397550 O\n0.345157 0.363929 0.660144 O\n0.307098 0.831905 0.651298 O\n0.107966 0.647194 0.860480 O\n0.819538 0.118751 0.746872 F\n0.172197 0.875837 0.272837 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "Li4 Mn2 P2 O8 F2",
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},
{
"id": "jvasp-48320",
"created_at": "2022-09-04T14:35:45.288995Z",
"updated_at": "2022-09-04T14:35:45.289024Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.314213 0.007312 -0.007919\n-0.008272 7.021848 -0.005295\n-3.143422 -3.507496 6.925786\nMn O F\n6 4 10\ndirect\n0.110403 0.109405 0.216426 Mn\n0.502025 0.000951 0.499714 Mn\n0.002035 0.000978 0.499723 Mn\n0.502073 0.500966 0.499751 Mn\n0.002064 0.500990 0.499750 Mn\n0.893680 0.892603 0.783040 Mn\n0.979337 0.200843 0.399400 O\n0.424398 0.200805 0.399363 O\n0.024751 0.801131 0.600069 O\n0.579689 0.801126 0.600101 O\n0.854916 0.554247 0.705448 F\n0.196883 0.001018 0.999698 F\n0.807198 0.001065 -0.000235 F\n0.149236 0.447743 0.294058 F\n0.854880 0.153331 0.705387 F\n0.332519 0.118636 0.660655 F\n0.671607 0.457797 0.338821 F\n0.671556 0.883285 0.338792 F\n0.332520 0.544144 0.660670 F\n0.149147 0.848627 0.294037 F\n",
"nsites": 20,
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"elements": [
"Mn",
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],
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"density": 3.15896527244281,
"density_atomic": 0.0651933199487645,
"volume": 306.7798973225788,
"volume_molar": 9.237358620074582,
"formula_full": "Mn6 O4 F10",
"formula_reduced": "Mn3O2F5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 71
},
{
"id": "jvasp-112776",
"created_at": "2022-09-04T14:38:43.668941Z",
"updated_at": "2022-09-04T14:38:43.668959Z",
"structure_string": "Ni4 P4 O16\n1.0\n4.878494 -0.000000 0.000000\n0.000000 6.640191 0.000000\n-0.000000 -0.000000 9.973245\nNi P O\n4 4 16\ndirect\n0.161288 0.292665 0.336522 Ni\n0.661287 0.792665 0.163478 Ni\n0.838711 0.792665 0.663478 Ni\n0.338712 0.292665 0.836523 Ni\n0.841269 0.037301 0.914104 P\n0.341269 0.537301 0.585896 P\n0.658730 0.037301 0.414104 P\n0.158731 0.537301 0.085896 P\n0.154877 0.060677 0.893829 O\n0.345122 0.060677 0.393828 O\n0.206976 0.731480 0.641542 O\n0.230040 0.514386 0.935516 O\n0.257126 0.343367 0.159253 O\n0.742873 0.843367 0.840747 O\n0.769960 0.014386 0.064484 O\n0.706976 0.231480 0.858459 O\n0.293024 0.731480 0.141542 O\n0.242873 0.343367 0.659254 O\n0.757126 0.843367 0.340747 O\n0.845122 0.560677 0.106172 O\n0.654877 0.560677 0.606172 O\n0.269960 0.514386 0.435516 O\n0.730039 0.014386 0.564485 O\n0.793023 0.231480 0.358459 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.1592248847828106,
"density_atomic": 0.07428624509982948,
"volume": 323.0746145231547,
"volume_molar": 8.10667001933824,
"formula_full": "Ni4 P4 O16",
"formula_reduced": "NiPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 33
},
{
"id": "jvasp-8556",
"created_at": "2022-09-04T14:36:51.442564Z",
"updated_at": "2022-09-04T14:36:51.442584Z",
"structure_string": "Cr2 Cl4\n1.0\n3.592068 0.000000 0.000000\n0.000000 5.808808 0.000000\n0.000000 -0.000000 6.191867\nCr Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.777024 0.164340 Cl\n0.500000 0.222976 0.835660 Cl\n0.000000 0.722976 0.664341 Cl\n0.000000 0.277024 0.335660 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Cl"
],
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"density": 3.1592588165598734,
"density_atomic": 0.04644062541771715,
"volume": 129.19722648073972,
"volume_molar": 12.967398061143566,
"formula_full": "Cr2 Cl4",
"formula_reduced": "CrCl2",
"formula_anonymous": "AB2",
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"spacegroup": 58
},
{
"id": "jvasp-46775",
"created_at": "2022-09-04T14:38:08.516328Z",
"updated_at": "2022-09-04T14:38:08.516355Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
"nsites": 22,
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"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.1593032779927674,
"density_atomic": 0.09312131892632125,
"volume": 236.25094933853626,
"volume_molar": 6.46698396181952,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.338231872727272,
"spacegroup": 4
},
{
"id": "jvasp-59283",
"created_at": "2022-09-04T14:38:08.004308Z",
"updated_at": "2022-09-04T14:38:08.004328Z",
"structure_string": "Al8 Si4 O20\n1.0\n5.829901 0.000000 0.000000\n-0.000000 7.558069 0.000000\n0.000000 0.000000 7.731620\nAl Si O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.357462 0.844291 Al\n0.750000 0.642538 0.155709 Al\n0.750000 0.857462 0.655709 Al\n0.250000 0.142538 0.344291 Al\n0.750000 0.346291 0.839821 Si\n0.250000 0.653709 0.160179 Si\n0.750000 0.153709 0.339821 Si\n0.250000 0.846292 0.660179 Si\n0.250000 0.523201 0.998023 O\n0.750000 0.642773 0.567145 O\n0.250000 0.357228 0.432855 O\n0.750000 0.139191 0.908504 O\n0.250000 0.860809 0.091496 O\n0.250000 0.639191 0.591496 O\n0.750000 0.360809 0.408504 O\n0.750000 0.476799 0.001977 O\n0.250000 0.976799 0.498023 O\n0.485872 0.873879 0.778056 O\n0.514128 0.126121 0.221944 O\n0.014128 0.873879 0.778056 O\n0.485872 0.626121 0.278056 O\n0.985872 0.373879 0.721944 O\n0.750000 0.857228 0.067145 O\n0.985872 0.126121 0.221944 O\n0.514128 0.373879 0.721944 O\n0.014128 0.626121 0.278056 O\n0.750000 0.023201 0.501977 O\n0.250000 0.142773 0.932855 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Al-O-Si",
"density": 3.1593936269728844,
"density_atomic": 0.09393067542211318,
"volume": 340.67677950995073,
"volume_molar": 6.411260999601272,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
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"spacegroup": 62
},
{
"id": "jvasp-93450",
"created_at": "2022-09-04T14:35:48.764311Z",
"updated_at": "2022-09-04T14:35:48.764333Z",
"structure_string": "Cr2 Cl4\n1.0\n0.000000 0.000000 -3.592874\n0.000000 -5.808651 0.000000\n-6.190166 -0.000000 0.000000\nCr Cl\n2 4\ndirect\n0.499999 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.499999 0.777155 0.164531 Cl\n0.499999 0.222845 0.835469 Cl\n0.000000 0.722845 0.664532 Cl\n0.000000 0.277155 0.335469 Cl\n",
"nsites": 6,
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"elements": [
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr",
"density": 3.1595034257030714,
"density_atomic": 0.046444221135020676,
"volume": 129.18722401560044,
"volume_molar": 12.966394123593306,
"formula_full": "Cr2 Cl4",
"formula_reduced": "CrCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1580518450000004,
"spacegroup": 58
},
{
"id": "jvasp-113019",
"created_at": "2022-09-04T14:38:44.789321Z",
"updated_at": "2022-09-04T14:38:44.789342Z",
"structure_string": "K2 Cd2 P6 O18\n1.0\n6.806659 -0.000000 0.000000\n-3.403329 5.894740 0.000000\n-0.000000 -0.000000 10.174247\nK Cd P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 -0.000000 Cd\n0.666667 0.333333 0.500000 Cd\n0.062533 0.433541 0.750000 P\n0.062533 0.628993 0.250000 P\n0.566459 0.628993 0.750000 P\n0.566459 0.937467 0.250000 P\n0.371007 0.433541 0.250000 P\n0.371007 0.937467 0.750000 P\n0.380928 0.054275 0.876662 O\n0.301838 0.864062 0.250000 O\n0.135938 0.698162 0.750000 O\n0.562224 0.698162 0.250000 O\n0.135938 0.437776 0.250000 O\n0.673347 0.619072 0.876662 O\n0.673347 0.619072 0.623338 O\n0.673347 0.054275 0.376662 O\n0.945725 0.326653 0.623338 O\n0.380928 0.054275 0.623338 O\n0.380928 0.326653 0.376662 O\n0.673347 0.054275 0.123338 O\n0.562224 0.864062 0.750000 O\n0.945725 0.619072 0.376662 O\n0.380928 0.326653 0.123338 O\n0.945725 0.619072 0.123338 O\n0.945725 0.326653 0.876662 O\n0.301838 0.437776 0.750000 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 3.159988851930981,
"density_atomic": 0.0685894161922592,
"volume": 408.22624764023,
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"formula_full": "K2 Cd2 P6 O18",
"formula_reduced": "KCd(PO3)3",
"formula_anonymous": "ABC3D9",
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"spacegroup": 188
},
{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
"nsites": 24,
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"elements": [
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"Cu",
"N"
],
"chemical_system": "Cu-Li-N",
"density": 3.1603773798976857,
"density_atomic": 0.101611484234405,
"volume": 236.19377456031447,
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"formula_full": "Li12 Cu4 N8",
"formula_reduced": "Li3CuN2",
"formula_anonymous": "AB2C3",
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"spacegroup": 64
},
{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
"nsites": 13,
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"elements": [
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"C",
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],
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"density": 3.1603892083098772,
"density_atomic": 0.10828807373823725,
"volume": 120.05015465899466,
"volume_molar": 5.561222535509506,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.929955673076924,
"spacegroup": 2
},
{
"id": "jvasp-15255",
"created_at": "2022-09-04T14:36:58.617240Z",
"updated_at": "2022-09-04T14:36:58.617266Z",
"structure_string": "Sr1 Al1 Si1\n1.0\n2.139132 -3.705085 -0.000000\n2.139132 3.705085 -0.000000\n-0.000000 0.000000 4.728756\nSr Al Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666666 0.333333 0.500000 Al\n0.333333 0.666666 0.500000 Si\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.160974269214938,
"density_atomic": 0.040022903652572266,
"volume": 74.95708022691628,
"volume_molar": 15.04673626950342,
"formula_full": "Sr1 Al1 Si1",
"formula_reduced": "SrAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-37158",
"created_at": "2022-09-04T14:38:02.146069Z",
"updated_at": "2022-09-04T14:38:02.146083Z",
"structure_string": "Na1 V1 S2\n1.0\n3.555756 0.000000 0.000000\n-1.777878 3.079430 -0.000127\n0.000000 0.000281 6.623521\nNa V S\n1 1 2\ndirect\n-0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.666669 0.333336 0.794834 S\n0.333332 0.666663 0.205165 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.1610382642537824,
"density_atomic": 0.05515295486108794,
"volume": 72.52557927448633,
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"formula_full": "Na1 V1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 164
}
]
}