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"results": [
{
"id": "jvasp-117237",
"created_at": "2022-09-04T14:38:49.563159Z",
"updated_at": "2022-09-04T14:38:49.563181Z",
"structure_string": "Ca8 Ru2 N8\n1.0\n5.920323 -0.015455 1.230553\n1.700225 5.330127 2.186298\n0.005258 0.036112 8.657060\nCa Ru N\n8 2 8\ndirect\n0.783642 0.582240 0.153044 Ca\n0.216357 0.417759 0.846956 Ca\n0.725843 0.210080 0.981126 Ca\n0.274156 0.789919 0.018875 Ca\n0.733249 0.487862 0.569234 Ca\n0.266750 0.512137 0.430766 Ca\n0.209041 0.952735 0.621010 Ca\n0.790959 0.047264 0.378990 Ca\n0.299094 0.141276 0.242915 Ru\n0.700906 0.858724 0.757085 Ru\n0.981821 0.683001 0.617618 N\n0.018178 0.316998 0.382382 N\n0.946274 0.844955 0.888829 N\n0.053725 0.155044 0.111172 N\n0.520226 0.621053 0.797019 N\n0.479773 0.378947 0.202981 N\n0.508025 0.830843 0.336234 N\n0.491974 0.169156 0.663766 N\n",
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{
"id": "jvasp-101018",
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"updated_at": "2022-09-04T14:36:42.736327Z",
"structure_string": "Sr2 Mg1 In1\n1.0\n4.988917 -0.000000 2.880352\n1.662972 4.703596 2.880352\n-0.000000 -0.000000 5.760705\nSr Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.249999 Sr\n0.750000 0.750001 0.749998 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.499999 In\n",
"nsites": 4,
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"volume": 135.17983968654642,
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"formula_full": "Sr2 Mg1 In1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-48339",
"created_at": "2022-09-04T14:35:53.455137Z",
"updated_at": "2022-09-04T14:35:53.455163Z",
"structure_string": "Li3 Co2 Ge2 O8\n1.0\n5.062238 -0.000327 -0.031762\n0.011711 5.436881 0.010284\n0.037128 0.038009 6.436293\nLi Co Ge O\n3 2 2 8\ndirect\n0.498967 0.168383 0.003070 Li\n0.001926 0.335750 0.253002 Li\n0.000084 0.830796 0.505664 Li\n0.993085 0.833776 0.991761 Co\n0.502722 0.161488 0.502401 Co\n0.994224 0.332096 0.754286 Ge\n0.497111 0.672645 0.253289 Ge\n0.646236 0.284634 0.750110 O\n0.615367 0.833735 0.474287 O\n0.606676 0.358021 0.260572 O\n0.622097 0.834155 0.033899 O\n0.141459 0.681720 0.244528 O\n0.110260 0.175886 0.986528 O\n0.080297 0.647528 0.756103 O\n0.119217 0.185559 0.523261 O\n",
"nsites": 15,
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"elements": [
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"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Li-O",
"density": 3.861623241243272,
"density_atomic": 0.08467440877221123,
"volume": 177.14915542371944,
"volume_molar": 7.11211432984504,
"formula_full": "Li3 Co2 Ge2 O8",
"formula_reduced": "Li3Co2(GeO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-120224",
"created_at": "2022-09-04T14:38:45.729972Z",
"updated_at": "2022-09-04T14:38:45.730007Z",
"structure_string": "Ni1 H2 O2\n1.0\n3.364180 -0.000000 0.000000\n-1.682090 2.913465 0.000000\n-0.000000 0.000000 4.067205\nNi H O\n1 2 2\ndirect\n0.333332 0.666665 0.979845 Ni\n0.000000 0.000000 0.028788 H\n0.666665 0.333333 0.441031 H\n0.000000 0.000000 0.785072 O\n0.666665 0.333333 0.199005 O\n",
"nsites": 5,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Ni-O",
"density": 3.8617272055727008,
"density_atomic": 0.12542523163416278,
"volume": 39.86438721184806,
"volume_molar": 4.801379022017859,
"formula_full": "Ni1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-9554",
"created_at": "2022-09-04T14:37:08.039386Z",
"updated_at": "2022-09-04T14:37:08.039403Z",
"structure_string": "Ca4 Ti4 O10\n1.0\n0.000000 5.294483 -0.001358\n3.966058 0.000000 0.000000\n0.000000 -0.002648 -10.479811\nCa Ti O\n4 4 10\ndirect\n0.771334 0.500000 0.117470 Ca\n0.228668 0.500000 0.882531 Ca\n0.271338 0.500000 0.382534 Ca\n0.728656 0.500000 0.617467 Ca\n0.776663 0.000000 0.371902 Ti\n0.223335 0.000000 0.628099 Ti\n0.723339 0.000000 0.871899 Ti\n0.276662 0.000000 0.128101 Ti\n0.788620 0.500000 0.384846 O\n0.111386 0.000000 0.291191 O\n0.288621 0.500000 0.115160 O\n0.711387 0.500000 0.884840 O\n0.499996 0.000000 0.499999 O\n0.388608 0.000000 0.791195 O\n0.888607 0.000000 0.708805 O\n-0.000001 0.000000 0.000001 O\n0.611388 0.000000 0.208807 O\n0.211384 0.500000 0.615155 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.861812803403669,
"density_atomic": 0.08179681761485973,
"volume": 220.05746097302944,
"volume_molar": 7.362316695932165,
"formula_full": "Ca4 Ti4 O10",
"formula_reduced": "Ca2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.125992778518518,
"spacegroup": 55
},
{
"id": "jvasp-74304",
"created_at": "2022-09-04T14:36:07.365099Z",
"updated_at": "2022-09-04T14:36:07.365130Z",
"structure_string": "Sr1 Be1 Br2\n1.0\n-2.691719 2.691719 3.804316\n2.691719 -2.691719 3.804316\n2.691719 2.691719 -3.804316\nSr Be Br\n1 1 2\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Br\n0.500001 0.500001 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Be",
"Br"
],
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"density": 3.8622391217454384,
"density_atomic": 0.036279724131482026,
"volume": 110.25442160209172,
"volume_molar": 16.599191157504524,
"formula_full": "Sr1 Be1 Br2",
"formula_reduced": "SrBeBr2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Tl",
"density": 3.8623296843796084,
"density_atomic": 0.04126260473456729,
"volume": 581.6404503396332,
"volume_molar": 14.594669431896087,
"formula_full": "Tl2 Mo4 Cl14 O4",
"formula_reduced": "TlMo2Cl7O2",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.610390822708333,
"spacegroup": 59
},
{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8624877300326284,
"density_atomic": 0.08226606025715122,
"volume": 243.11362349774663,
"volume_molar": 7.320322306885369,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-39638",
"created_at": "2022-09-04T14:37:59.986093Z",
"updated_at": "2022-09-04T14:37:59.986115Z",
"structure_string": "Yb2 Mg6\n1.0\n3.392878 -5.876638 -0.000000\n3.392878 5.876638 0.000000\n-0.000000 -0.000000 5.303154\nYb Mg\n2 6\ndirect\n0.333333 0.666667 0.749999 Yb\n0.666667 0.333333 0.250000 Yb\n0.839101 0.678203 0.749999 Mg\n0.321798 0.160899 0.749999 Mg\n0.839101 0.160899 0.749999 Mg\n0.160899 0.839101 0.250000 Mg\n0.678203 0.839101 0.250000 Mg\n0.160899 0.321798 0.250000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.862543037600594,
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"volume": 211.4761607313049,
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"formula_full": "Yb2 Mg6",
"formula_reduced": "YbMg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-25784",
"created_at": "2022-09-04T14:37:38.065173Z",
"updated_at": "2022-09-04T14:37:38.065202Z",
"structure_string": "K6 Zr6 F30\n1.0\n7.390987 -0.031642 -0.035257\n3.391795 7.774255 -0.047579\n3.316588 1.461823 10.073570\nK Zr F\n6 6 30\ndirect\n0.714589 0.505675 0.770584 K\n0.745694 0.152609 0.069799 K\n0.223865 0.183250 0.574893 K\n0.776136 0.816749 0.425107 K\n0.254307 0.847391 0.930200 K\n0.285411 0.494324 0.229415 K\n0.717832 0.026633 0.743775 Zr\n0.234057 0.340366 0.918704 Zr\n0.282168 0.973366 0.256224 Zr\n0.258022 0.665418 0.568948 Zr\n0.741978 0.334581 0.431052 Zr\n0.765943 0.659634 0.081295 Zr\n0.666195 0.870014 0.937682 F\n0.018939 0.275698 0.887674 F\n0.012458 0.403173 0.104300 F\n0.177613 0.759674 0.375659 F\n0.653137 0.833732 0.709633 F\n0.685139 0.557885 0.279885 F\n0.335269 0.497981 0.969803 F\n0.421939 0.762978 0.139337 F\n0.314861 0.442114 0.720115 F\n0.968044 0.424969 0.402893 F\n0.937504 0.003154 0.827788 F\n0.407264 0.443160 0.460464 F\n0.990403 0.888516 0.611067 F\n0.346863 0.166267 0.290367 F\n0.578061 0.237021 0.860662 F\n0.612127 0.887795 0.199101 F\n0.062496 0.996845 0.172211 F\n0.987542 0.596826 0.895700 F\n0.690132 0.248402 0.293270 F\n0.309869 0.751598 0.706730 F\n0.664732 0.502018 0.030197 F\n0.009598 0.111483 0.388932 F\n0.387874 0.112204 0.800899 F\n0.031956 0.575031 0.597107 F\n0.822388 0.240326 0.624340 F\n0.333805 0.129985 0.062317 F\n0.981061 0.724301 0.112326 F\n0.627204 0.129065 0.553288 F\n0.592737 0.556840 0.539535 F\n0.372796 0.870934 0.446712 F\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "K6 Zr6 F30",
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"spacegroup": 2
},
{
"id": "jvasp-114361",
"created_at": "2022-09-04T14:38:40.362244Z",
"updated_at": "2022-09-04T14:38:40.362269Z",
"structure_string": "Ti1 N1\n1.0\n2.850498 0.000000 0.000000\n-0.000000 2.850498 -0.000000\n-0.000000 0.000000 3.273488\nTi N\n1 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 3.862806471034681,
"density_atomic": 0.07519306039641621,
"volume": 26.59819921487492,
"volume_molar": 8.008904981724914,
"formula_full": "Ti1 N1",
"formula_reduced": "TiN",
"formula_anonymous": "AB",
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"spacegroup": 123
},
{
"id": "jvasp-58881",
"created_at": "2022-09-04T14:36:57.649284Z",
"updated_at": "2022-09-04T14:36:57.649304Z",
"structure_string": "K4 In4 Br12\n1.0\n4.254016 -7.368170 0.000000\n4.254015 7.368170 -0.000000\n0.000000 -0.000000 10.796943\nK In Br\n4 4 12\ndirect\n0.333334 0.666668 0.130010 K\n0.666668 0.333334 0.869989 K\n0.000000 0.000000 0.739240 K\n0.000000 0.000000 0.260760 K\n0.333334 0.666668 0.759086 In\n0.666668 0.333334 0.240913 In\n0.333334 0.666668 0.503991 In\n0.666668 0.333334 0.496008 In\n0.914502 0.612146 0.624477 Br\n0.612146 0.697645 0.375523 Br\n0.302357 0.914502 0.375523 Br\n0.085499 0.387855 0.375523 Br\n0.906110 0.620648 0.117049 Br\n0.620648 0.714539 0.882951 Br\n0.714539 0.093891 0.117049 Br\n0.093891 0.379353 0.882951 Br\n0.697644 0.085499 0.624477 Br\n0.285462 0.906110 0.882951 Br\n0.379353 0.285462 0.117049 Br\n0.387855 0.302356 0.624477 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-In-K",
"density": 3.862832651132693,
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"volume": 676.8454436437262,
"volume_molar": 20.38029267193583,
"formula_full": "K4 In4 Br12",
"formula_reduced": "KInBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 147
}
]
}