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{
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{
"id": "jvasp-117313",
"created_at": "2022-09-04T14:38:26.481569Z",
"updated_at": "2022-09-04T14:38:26.481585Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.691479 -0.005244 -1.646688\n-1.951318 6.501052 -3.153540\n-0.052464 -0.076299 7.558280\nLi Mn Co O\n8 2 4 14\ndirect\n0.576235 0.219388 0.075929 Li\n0.001994 0.509342 0.503003 Li\n0.427825 0.777624 0.912968 Li\n0.852344 0.076255 0.359882 Li\n0.290565 0.359530 0.785197 Li\n0.710939 0.637419 0.222866 Li\n0.141047 0.919195 0.639714 Li\n0.569891 0.707446 0.569379 Li\n-0.006718 0.996660 0.991304 Mn\n0.291963 0.855120 0.291500 Mn\n0.713556 0.141446 0.713996 Co\n0.145987 0.430520 0.145519 Co\n0.429180 0.288048 0.429770 Co\n0.855197 0.573096 0.856210 Co\n0.143716 0.678526 0.375555 O\n0.119849 0.179957 0.898058 O\n0.543711 0.451176 0.317285 O\n0.001024 0.757946 0.768032 O\n0.404334 0.035070 0.182991 O\n0.829065 0.324375 0.616442 O\n0.267880 0.610184 0.046307 O\n0.691722 0.902411 0.461973 O\n0.024434 0.249097 0.244116 O\n0.448568 0.523374 0.676409 O\n0.877669 0.825018 0.100475 O\n0.305262 0.102697 0.529327 O\n0.742034 0.392088 0.955446 O\n0.600739 0.976992 0.830349 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.542684853449896,
"density_atomic": 0.12253277370441562,
"volume": 228.5102928261795,
"volume_molar": 4.914718387528826,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.08964446953223,
"density_atomic": 0.11320660294632745,
"volume": 247.33539626902436,
"volume_molar": 5.319602040223014,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.710061873152709,
"spacegroup": 2
},
{
"id": "jvasp-117311",
"created_at": "2022-09-04T14:38:26.431324Z",
"updated_at": "2022-09-04T14:38:26.431359Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.837012 0.001232 0.006664\n1.420461 9.346562 0.853019\n0.011734 -0.020727 4.959867\nLi Mn Co O\n4 2 2 8\ndirect\n0.124998 0.749997 0.375000 Li\n0.624997 0.749998 0.875002 Li\n0.874185 0.252417 0.629633 Li\n0.375816 0.247587 0.120366 Li\n0.499917 0.000320 0.499781 Mn\n0.750081 0.499679 0.250219 Mn\n0.000096 -0.000239 -0.000045 Co\n0.249903 0.500238 0.750045 Co\n0.446414 0.110533 0.813711 O\n0.803585 0.389467 0.936287 O\n0.696363 0.610687 0.563254 O\n0.553634 0.889312 0.186748 O\n0.943681 0.112496 0.312059 O\n0.306317 0.387506 0.437940 O\n0.193684 0.612268 0.063104 O\n0.056315 0.887729 0.686897 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.840601598105719,
"density_atomic": 0.12161942736500128,
"volume": 131.5579290797118,
"volume_molar": 4.95162729382576,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.478164017672414,
"spacegroup": 12
},
{
"id": "jvasp-117310",
"created_at": "2022-09-04T14:38:26.196961Z",
"updated_at": "2022-09-04T14:38:26.196982Z",
"structure_string": "Zr10 Sb6 Se2\n1.0\n8.579612 0.000000 0.000000\n-4.289805 7.430162 0.000000\n0.000000 0.000000 6.137639\nZr Sb Se\n10 6 2\ndirect\n0.736943 0.736942 0.250000 Zr\n0.666667 0.333333 -0.000000 Zr\n0.333334 0.666666 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.736942 0.750000 Zr\n0.333334 0.666666 -0.000000 Zr\n0.263058 0.263058 0.750000 Zr\n0.000000 0.263058 0.250000 Zr\n0.263058 -0.000000 0.250000 Zr\n0.736942 -0.000000 0.750000 Zr\n0.394024 0.394023 0.250000 Sb\n0.605976 -0.000000 0.250000 Sb\n0.000000 0.605976 0.250000 Sb\n0.605977 0.605976 0.750000 Sb\n0.394023 -0.000000 0.750000 Sb\n0.000000 0.394023 0.750000 Sb\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Sb-Se-Zr",
"density": 7.642369193198509,
"density_atomic": 0.046005021028822236,
"volume": 391.26164052230223,
"volume_molar": 13.090181517854578,
"formula_full": "Zr10 Sb6 Se2",
"formula_reduced": "Zr5Sb3Se",
"formula_anonymous": "AB3C5",
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"spacegroup": 193
},
{
"id": "jvasp-11731",
"created_at": "2022-09-04T14:38:09.562611Z",
"updated_at": "2022-09-04T14:38:09.562631Z",
"structure_string": "Mn1 Pt3 O6\n1.0\n3.235491 0.000000 0.000000\n0.000000 5.838773 -2.024390\n0.000000 -0.002548 6.179759\nMn Pt O\n1 3 6\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Pt\n0.499999 0.500000 -0.000000 Pt\n0.499999 0.000001 0.500000 Pt\n0.000000 0.915522 0.660691 O\n0.000000 0.084478 0.339309 O\n0.000000 0.660691 0.915523 O\n0.000000 0.339310 0.084478 O\n0.499999 0.351665 0.648337 O\n0.499999 0.648336 0.351664 O\n",
"nsites": 10,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "Mn-O-Pt",
"density": 10.472869153091171,
"density_atomic": 0.08566999929314424,
"volume": 116.72697656716629,
"volume_molar": 7.029462833766971,
"formula_full": "Mn1 Pt3 O6",
"formula_reduced": "Mn(PtO2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.0985152441379307,
"spacegroup": 65
},
{
"id": "jvasp-117309",
"created_at": "2022-09-04T14:38:26.297185Z",
"updated_at": "2022-09-04T14:38:26.297210Z",
"structure_string": "Hf10 Cu2 Sb6\n1.0\n8.564108 -0.000000 0.000000\n-4.282054 7.416736 0.000000\n-0.000000 0.000000 5.754007\nHf Cu Sb\n10 2 6\ndirect\n0.666667 0.333334 -0.000000 Hf\n0.000001 0.736002 0.250000 Hf\n0.263998 0.263998 0.250000 Hf\n0.000000 0.263998 0.750000 Hf\n0.263998 0.000000 0.750000 Hf\n0.736002 0.000000 0.250000 Hf\n0.666667 0.333334 0.500000 Hf\n0.333334 0.666667 0.500000 Hf\n0.333334 0.666667 -0.000000 Hf\n0.736003 0.736002 0.750000 Hf\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.385319 0.000000 0.250000 Sb\n0.385319 0.385319 0.750000 Sb\n0.614681 0.000000 0.750000 Sb\n0.000000 0.614682 0.750000 Sb\n0.614682 0.614682 0.250000 Sb\n0.000000 0.385319 0.250000 Sb\n",
"nsites": 18,
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"elements": [
"Hf",
"Cu",
"Sb"
],
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"density": 12.006247664217087,
"density_atomic": 0.0492501052864736,
"volume": 365.48145217759867,
"volume_molar": 12.227670834348377,
"formula_full": "Hf10 Cu2 Sb6",
"formula_reduced": "Hf5CuSb3",
"formula_anonymous": "AB3C5",
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"spacegroup": 193
},
{
"id": "jvasp-117308",
"created_at": "2022-09-04T14:38:26.272999Z",
"updated_at": "2022-09-04T14:38:26.273015Z",
"structure_string": "Dy8 Sn4 Au8\n1.0\n7.908904 -0.000000 0.000000\n0.000000 7.908904 0.000000\n-0.000000 -0.000000 7.504899\nDy Sn Au\n8 4 8\ndirect\n0.837679 0.162320 0.500000 Dy\n0.162320 0.837679 0.500000 Dy\n0.337679 0.337679 -0.000000 Dy\n0.662320 0.662320 -0.000000 Dy\n0.677499 0.677499 0.500000 Dy\n0.322501 0.322501 0.500000 Dy\n0.177499 0.822501 -0.000000 Dy\n0.822501 0.177499 -0.000000 Dy\n-0.000000 0.500000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n-0.000000 0.500000 0.750000 Sn\n0.500000 0.000000 0.250000 Sn\n0.627970 0.372029 0.265645 Au\n0.372029 0.627970 0.265645 Au\n0.127970 0.127970 0.765645 Au\n0.872029 0.872029 0.765645 Au\n0.372029 0.627970 0.734355 Au\n0.627970 0.372029 0.734355 Au\n0.872029 0.872029 0.234355 Au\n0.127970 0.127970 0.234355 Au\n",
"nsites": 20,
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"elements": [
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"Sn",
"Au"
],
"chemical_system": "Au-Dy-Sn",
"density": 11.851973285985547,
"density_atomic": 0.04260421186464141,
"volume": 469.43715479451544,
"volume_molar": 14.135083120732403,
"formula_full": "Dy8 Sn4 Au8",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6906439679999998,
"spacegroup": 136
},
{
"id": "jvasp-117307",
"created_at": "2022-09-04T14:38:26.115167Z",
"updated_at": "2022-09-04T14:38:26.115193Z",
"structure_string": "Tc1 Cl6 O6\n1.0\n5.234097 -0.500147 2.758365\n-0.188394 6.035822 1.207440\n-0.309646 0.214372 8.446478\nTc Cl O\n1 6 6\ndirect\n0.001983 0.953655 0.003931 Tc\n0.320357 0.943880 0.728613 Cl\n0.681194 0.953710 0.281598 Cl\n0.936843 0.304704 0.880127 Cl\n0.714507 0.788872 0.935440 Cl\n0.291102 0.116199 0.072006 Cl\n0.073836 0.604510 0.127997 Cl\n0.267806 0.345247 0.427105 O\n0.485522 0.417555 0.312170 O\n0.543738 0.500680 0.645120 O\n0.697944 0.366697 0.603697 O\n-0.037083 0.920757 0.510134 O\n0.086254 0.761529 0.491064 O\n",
"nsites": 13,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Tc",
"density": 2.502075107342663,
"density_atomic": 0.04816205927754655,
"volume": 269.92201319889745,
"volume_molar": 12.50391044389491,
"formula_full": "Tc1 Cl6 O6",
"formula_reduced": "Tc(ClO)6",
"formula_anonymous": "AB6C6",
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"spacegroup": 1
},
{
"id": "jvasp-117306",
"created_at": "2022-09-04T14:38:26.115192Z",
"updated_at": "2022-09-04T14:38:26.115221Z",
"structure_string": "Dy6 Pd8\n1.0\n7.147392 0.010675 -3.228070\n-5.003102 5.104341 -3.228070\n0.004475 0.010675 7.842552\nDy Pd\n6 8\ndirect\n0.404844 0.024477 0.276026 Dy\n0.024477 0.276026 0.404844 Dy\n0.276026 0.404845 0.024477 Dy\n0.595154 0.975521 0.723972 Dy\n0.975521 0.723972 0.595154 Dy\n0.723972 0.595153 0.975521 Dy\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n0.228375 0.063487 0.549305 Pd\n0.063487 0.549305 0.228376 Pd\n0.549305 0.228375 0.063487 Pd\n0.771623 0.936511 0.450693 Pd\n0.936510 0.450693 0.771622 Pd\n0.450693 0.771623 0.936511 Pd\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.565984924661343,
"density_atomic": 0.04877559074271929,
"volume": 287.0288147579181,
"volume_molar": 12.346628033201057,
"formula_full": "Dy6 Pd8",
"formula_reduced": "Dy3Pd4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.6326846142857143,
"spacegroup": 148
},
{
"id": "jvasp-117305",
"created_at": "2022-09-04T14:38:26.360857Z",
"updated_at": "2022-09-04T14:38:26.360868Z",
"structure_string": "Sr4 F8\n1.0\n3.788826 -0.000000 0.000000\n0.000000 6.305555 0.000000\n-0.000000 -0.000000 7.460389\nSr F\n4 8\ndirect\n0.750001 0.251711 0.385065 Sr\n0.750001 0.751711 0.114935 Sr\n0.250000 0.748290 0.614935 Sr\n0.250000 0.248290 0.885065 Sr\n0.750001 0.143261 0.071325 F\n0.750001 0.643262 0.428675 F\n0.250000 0.856739 0.928675 F\n0.250000 0.356739 0.571325 F\n0.750001 0.526744 0.831214 F\n0.750001 0.026744 0.668786 F\n0.250000 0.473257 0.168786 F\n0.250000 0.973257 0.331214 F\n",
"nsites": 12,
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"elements": [
"Sr",
"F"
],
"chemical_system": "F-Sr",
"density": 4.681309818710758,
"density_atomic": 0.06732739229833337,
"volume": 178.23354789722117,
"volume_molar": 8.944562613260565,
"formula_full": "Sr4 F8",
"formula_reduced": "SrF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-117302",
"created_at": "2022-09-04T14:38:26.339510Z",
"updated_at": "2022-09-04T14:38:26.339535Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.618818 0.029829 -1.140928\n-0.860385 7.215592 -3.493020\n0.021478 -0.041446 8.626390\nLi Mn P O\n4 2 4 16\ndirect\n0.117073 0.912924 0.684027 Li\n0.363188 0.589265 0.392446 Li\n0.636813 0.410734 0.607554 Li\n0.882930 0.087076 0.315974 Li\n0.274039 0.762647 0.035693 Mn\n0.725963 0.237353 0.964308 Mn\n0.864142 0.682383 0.237226 P\n0.685142 0.800481 0.805649 P\n0.135859 0.317617 0.762774 P\n0.314859 0.199518 0.194351 P\n0.379825 0.336845 0.387939 O\n0.979012 0.261393 0.568862 O\n0.996387 0.183078 0.819988 O\n0.530629 0.702265 0.211170 O\n0.448554 0.015926 0.177446 O\n0.449715 0.285755 0.095704 O\n0.620177 0.663154 0.612060 O\n0.020990 0.738607 0.431139 O\n0.551447 0.984074 0.822553 O\n0.469370 0.297734 0.788829 O\n0.003616 0.816922 0.180011 O\n0.914887 0.479637 0.121522 O\n0.085115 0.520361 0.878477 O\n0.025088 0.840716 0.876835 O\n0.550286 0.714244 0.904296 O\n0.974915 0.159283 0.123165 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9924206459301064,
"density_atomic": 0.09053470846840979,
"volume": 287.1826776696604,
"volume_molar": 6.651748110616937,
"formula_full": "Li4 Mn2 P4 O16",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.7449250954907165,
"spacegroup": 2
},
{
"id": "jvasp-117300",
"created_at": "2022-09-04T14:38:26.157867Z",
"updated_at": "2022-09-04T14:38:26.157892Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.061046 -0.000297 0.000308\n0.000489 10.207657 0.000039\n-0.000437 -0.000021 6.808486\nLi Mn P O\n4 4 4 16\ndirect\n0.246216 0.155096 0.496202 Li\n0.746227 0.344904 0.996201 Li\n0.246234 0.655099 0.003800 Li\n0.746233 0.844903 0.503800 Li\n0.243740 0.655399 0.504052 Mn\n0.743743 0.844600 0.004053 Mn\n0.243737 0.155402 0.995949 Mn\n0.743726 0.344600 0.495949 Mn\n0.250186 0.905960 0.256824 P\n0.750184 0.594040 0.756825 P\n0.250173 0.405959 0.243176 P\n0.750178 0.094041 0.743177 P\n0.139821 0.340398 0.433383 O\n0.639831 0.159602 0.933382 O\n0.122635 0.843202 0.441063 O\n0.622634 0.656798 0.941065 O\n0.122621 0.343202 0.058938 O\n0.622623 0.156796 0.558939 O\n0.553234 0.880279 0.261836 O\n0.690016 0.445131 0.753070 O\n0.553221 0.380275 0.238164 O\n0.053224 0.119727 0.738165 O\n0.690021 0.945131 0.746931 O\n0.190018 0.554869 0.246930 O\n0.639834 0.659603 0.566617 O\n0.190020 0.054868 0.253069 O\n0.053235 0.619723 0.761836 O\n0.139837 0.840397 0.066618 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.961950757191354,
"density_atomic": 0.0796051429634567,
"volume": 351.73606826952874,
"volume_molar": 7.565014691028827,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5442323916256155,
"spacegroup": 33
}
]
}