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{
"count": 55712,
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"results": [
{
"id": "jvasp-42259",
"created_at": "2022-09-04T14:36:17.661900Z",
"updated_at": "2022-09-04T14:36:17.661926Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.276435 0.004461 -0.018457\n0.021726 5.714264 -0.053793\n-0.020645 1.373805 7.768086\nLi Mn B O\n2 4 4 12\ndirect\n0.343810 0.049128 0.257847 Li\n0.656189 0.950872 0.742154 Li\n0.177070 0.194625 0.559984 Mn\n0.294838 0.348949 0.916390 Mn\n0.705161 0.651050 0.083611 Mn\n0.822929 0.805375 0.440017 Mn\n0.824474 0.151685 0.096629 B\n0.676093 0.321851 0.418305 B\n0.323906 0.678149 0.581695 B\n0.175524 0.848315 0.903372 B\n0.197430 0.861173 0.472859 O\n0.575304 0.692449 0.614642 O\n0.184122 0.488338 0.666482 O\n0.672859 0.333631 0.010755 O\n0.327140 0.666369 0.989246 O\n0.081477 0.169425 0.104662 O\n0.424695 0.307551 0.385359 O\n0.802569 0.138827 0.527141 O\n0.305243 0.045349 0.810835 O\n0.694756 0.954651 0.189166 O\n0.815877 0.511662 0.333519 O\n0.918522 0.830574 0.895338 O\n",
"nsites": 22,
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"B",
"O"
],
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"density_atomic": 0.09377601233701789,
"volume": 234.60157295807238,
"volume_molar": 6.421834976686006,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 2
},
{
"id": "jvasp-99089",
"created_at": "2022-09-04T14:36:12.676182Z",
"updated_at": "2022-09-04T14:36:12.676212Z",
"structure_string": "K4 Mn2 P4 S12\n1.0\n6.186849 -0.040605 0.000000\n-1.527301 7.119927 0.000000\n0.000000 0.000000 12.142968\nK Mn P S\n4 2 4 12\ndirect\n0.778698 0.466923 0.688834 K\n0.721303 0.033078 0.188834 K\n0.221303 0.533078 0.311166 K\n0.278698 0.966923 0.811166 K\n0.500000 0.500001 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.484963 0.138683 0.463999 P\n0.015037 0.361318 0.963999 P\n0.515038 0.861318 0.536002 P\n0.984963 0.638684 0.036001 P\n0.784049 0.572353 0.170038 S\n0.715952 0.927649 0.670038 S\n0.179483 0.242047 0.079987 S\n0.320518 0.257953 0.579987 S\n0.820518 0.757954 0.920014 S\n0.806835 0.265304 0.436370 S\n0.306835 0.765304 0.063630 S\n0.193166 0.734697 0.563630 S\n0.693166 0.234697 0.936370 S\n0.284049 0.072352 0.329962 S\n0.679483 0.742048 0.420014 S\n0.215951 0.427648 0.829962 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"P",
"S"
],
"chemical_system": "K-Mn-P-S",
"density": 2.4091373191104775,
"density_atomic": 0.04118742385327977,
"volume": 534.1436278794633,
"volume_molar": 14.621309605214494,
"formula_full": "K4 Mn2 P4 S12",
"formula_reduced": "K2Mn(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0985894764890283,
"spacegroup": 14
},
{
"id": "jvasp-43972",
"created_at": "2022-09-04T14:36:18.165719Z",
"updated_at": "2022-09-04T14:36:18.165745Z",
"structure_string": "Li4 Mn2 B4 O12\n1.0\n0.000000 5.336632 0.052350\n7.698597 0.000000 0.000000\n0.000000 -2.720435 -5.176057\nLi Mn B O\n4 2 4 12\ndirect\n0.610801 0.435078 0.808287 Li\n0.389198 0.935079 0.691714 Li\n0.610801 0.064922 0.308287 Li\n0.389198 0.564922 0.191714 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.125991 0.258988 0.873566 B\n0.874007 0.758988 0.626435 B\n0.125992 0.241012 0.373566 B\n0.874008 0.741012 0.126435 B\n0.880960 0.263942 0.399055 O\n0.119039 0.763942 0.100945 O\n0.228530 0.082205 0.348049 O\n0.275383 0.395627 0.415438 O\n0.724616 0.604374 0.584563 O\n0.275383 0.104374 0.915438 O\n0.880960 0.236058 0.899056 O\n0.119039 0.736059 0.600945 O\n0.228530 0.417795 0.848050 O\n0.771469 0.582206 0.151951 O\n0.771469 0.917795 0.651951 O\n0.724616 0.895627 0.084563 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.9267226084725473,
"density_atomic": 0.10398954503061647,
"volume": 211.559729331663,
"volume_molar": 5.791102132648978,
"formula_full": "Li4 Mn2 B4 O12",
"formula_reduced": "Li2Mn(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 14
},
{
"id": "jvasp-48236",
"created_at": "2022-09-04T14:36:17.761075Z",
"updated_at": "2022-09-04T14:36:17.761120Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n0.000000 5.350511 0.125396\n4.747829 0.000000 0.000000\n0.000000 -0.524988 -9.697320\nLi Fe Si O\n4 2 4 12\ndirect\n0.648924 0.198018 0.336252 Li\n0.839763 0.699196 0.487896 Li\n0.160236 0.199195 0.512103 Li\n0.351075 0.698018 0.663747 Li\n0.731747 0.692685 0.137958 Fe\n0.268252 0.192685 0.862041 Fe\n0.115056 0.208498 0.177917 Si\n0.306767 0.706529 0.341667 Si\n0.693233 0.206529 0.658333 Si\n0.884944 0.708498 0.822083 Si\n0.871484 0.361688 0.786415 O\n0.721346 0.855048 0.681095 O\n0.400220 0.288683 0.673328 O\n0.803415 0.290156 0.513866 O\n0.196585 0.790157 0.486134 O\n0.259774 0.297025 0.046476 O\n0.278653 0.355048 0.318904 O\n0.128515 0.861688 0.213585 O\n0.825302 0.298178 0.184768 O\n0.174698 0.798178 0.815232 O\n0.599779 0.788683 0.326672 O\n0.740226 0.797025 0.953524 O\n",
"nsites": 22,
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],
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"density_atomic": 0.08941945064127596,
"volume": 246.0314824372765,
"volume_molar": 6.734710084676124,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 4
},
{
"id": "jvasp-48300",
"created_at": "2022-09-04T14:36:36.777262Z",
"updated_at": "2022-09-04T14:36:36.777287Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.000869 -0.023857 -0.000000\n-2.533742 4.311544 0.000000\n0.000000 0.000000 10.241536\nLi Ti Fe O\n4 4 2 12\ndirect\n0.152011 0.652010 0.750000 Li\n0.347989 0.847988 0.250000 Li\n0.652011 0.152011 0.750000 Li\n0.847989 0.347988 0.250000 Li\n0.160126 0.839873 0.500000 Ti\n0.339874 0.660125 0.000000 Ti\n0.660126 0.339873 0.000000 Ti\n0.839874 0.160125 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.506377 0.162601 0.390745 O\n0.835072 0.835070 0.394405 O\n0.337399 0.993622 0.890745 O\n0.664928 0.664927 0.894405 O\n0.335072 0.335071 0.105596 O\n0.006377 0.662600 0.109255 O\n0.493623 0.837398 0.609255 O\n0.162601 0.506376 0.390745 O\n0.993623 0.337398 0.890745 O\n0.837399 0.493622 0.609255 O\n0.164928 0.164928 0.605596 O\n0.662601 0.006376 0.109255 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9432643036589305,
"density_atomic": 0.09990760241858242,
"volume": 220.2034626737083,
"volume_molar": 6.027710218456715,
"formula_full": "Li4 Ti4 Fe2 O12",
"formula_reduced": "Li2Ti2FeO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.734501196969697,
"spacegroup": 64
},
{
"id": "jvasp-43581",
"created_at": "2022-09-04T14:36:12.379466Z",
"updated_at": "2022-09-04T14:36:12.379491Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n0.000000 5.356082 0.052129\n7.691359 0.000000 0.000000\n0.000000 -2.783538 -5.084594\nLi Fe B O\n4 2 4 12\ndirect\n0.609008 0.435872 0.800051 Li\n0.390990 0.935872 0.699948 Li\n0.609008 0.064128 0.300051 Li\n0.390991 0.564128 0.199948 Li\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.120888 0.258601 0.869182 B\n0.879110 0.758601 0.630817 B\n0.120888 0.241399 0.369182 B\n0.879111 0.741399 0.130817 B\n0.878271 0.264788 0.395323 O\n0.121728 0.764788 0.104677 O\n0.224105 0.081195 0.346475 O\n0.272760 0.394899 0.414897 O\n0.727238 0.605102 0.585102 O\n0.272760 0.105101 0.914896 O\n0.878271 0.235212 0.895322 O\n0.121728 0.735212 0.604676 O\n0.224104 0.418805 0.846475 O\n0.775894 0.581195 0.153524 O\n0.775894 0.918805 0.653524 O\n0.727239 0.894899 0.085103 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.986315586539296,
"density_atomic": 0.10559327373050069,
"volume": 208.3466041231875,
"volume_molar": 5.703148076808326,
"formula_full": "Li4 Fe2 B4 O12",
"formula_reduced": "Li2Fe(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 14
},
{
"id": "jvasp-51607",
"created_at": "2022-09-04T14:38:30.557105Z",
"updated_at": "2022-09-04T14:38:30.557116Z",
"structure_string": "In4 Si2 Ag4 Se12\n1.0\n7.126819 0.021202 2.135749\n3.155020 6.390449 2.135749\n0.028468 0.017753 12.781211\nIn Si Ag Se\n4 2 4 12\ndirect\n0.513857 0.319443 0.938877 In\n0.319444 0.513856 0.438877 In\n0.294993 0.173441 0.740553 In\n0.173441 0.294992 0.240553 In\n0.404360 0.934350 0.497898 Si\n0.934351 0.404359 0.997897 Si\n0.801070 0.396638 0.584862 Ag\n0.802800 0.992043 0.247985 Ag\n0.396639 0.801070 0.084862 Ag\n0.992044 0.802799 0.747985 Ag\n0.646191 0.605047 0.912358 Se\n0.046992 0.529052 0.627326 Se\n0.167755 0.649598 0.252555 Se\n0.604220 0.109385 0.453643 Se\n0.824788 0.363986 0.186113 Se\n0.109386 0.604220 0.953643 Se\n0.085270 0.100322 0.444931 Se\n0.649599 0.167755 0.752555 Se\n0.100323 0.085269 0.944931 Se\n0.605048 0.646190 0.412358 Se\n0.529053 0.046992 0.127326 Se\n0.363987 0.824787 0.686113 Se\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.03788471045690516,
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"volume_molar": 15.895966175722368,
"formula_full": "In4 Si2 Ag4 Se12",
"formula_reduced": "In2Si(AgSe3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 9
},
{
"id": "jvasp-43423",
"created_at": "2022-09-04T14:38:06.451270Z",
"updated_at": "2022-09-04T14:38:06.451304Z",
"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.773465285583195,
"density_atomic": 0.09340345957146234,
"volume": 235.53731415235163,
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"formula_full": "Li4 Ti2 Mn4 O12",
"formula_reduced": "Li2TiMn2O6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.889612165099268,
"spacegroup": 64
},
{
"id": "jvasp-9755",
"created_at": "2022-09-04T14:38:11.181603Z",
"updated_at": "2022-09-04T14:38:11.181632Z",
"structure_string": "Na2 Mg1 C2 O6\n1.0\n4.520541 -0.017829 4.145139\n1.812033 4.141515 4.145139\n-0.027380 -0.017829 6.133248\nNa Mg C O\n2 1 2 6\ndirect\n0.197796 0.197797 0.197797 Na\n0.802203 0.802204 0.802204 Na\n0.000000 0.000000 0.000000 Mg\n0.590521 0.590523 0.590523 C\n0.409477 0.409478 0.409478 C\n0.193264 0.700600 0.338603 O\n0.700599 0.338603 0.193265 O\n0.338603 0.193265 0.700600 O\n0.806735 0.299401 0.661398 O\n0.661396 0.806736 0.299401 O\n0.299400 0.661398 0.806736 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 2.731325962223883,
"density_atomic": 0.0950764582806122,
"volume": 115.69635847744969,
"volume_molar": 6.333997783369284,
"formula_full": "Na2 Mg1 C2 O6",
"formula_reduced": "Na2Mg(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.4850389136363638,
"spacegroup": 148
},
{
"id": "jvasp-46850",
"created_at": "2022-09-04T14:38:11.266565Z",
"updated_at": "2022-09-04T14:38:11.266588Z",
"structure_string": "Li2 V1 C2 O6\n1.0\n4.751947 0.000000 0.000000\n-2.375974 1.371768 5.285740\n2.375975 -4.115307 -0.000000\nLi V C O\n2 1 2 6\ndirect\n0.204565 0.613693 0.204564 Li\n0.795436 0.386307 0.795436 Li\n0.000000 0.000000 0.000000 V\n0.413748 0.241243 0.413748 C\n0.586252 0.758757 0.586252 C\n0.304724 0.757033 0.601594 O\n0.398406 0.242967 0.149284 O\n0.149283 0.242967 0.695276 O\n0.850717 0.757033 0.304724 O\n0.601594 0.757033 0.850716 O\n0.695276 0.242967 0.398406 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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],
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"density": 2.9693985205271343,
"density_atomic": 0.10641750223712353,
"volume": 103.36645541152978,
"volume_molar": 5.658975857731783,
"formula_full": "Li2 V1 C2 O6",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.383896836363636,
"spacegroup": 148
},
{
"id": "jvasp-9754",
"created_at": "2022-09-04T14:38:12.545389Z",
"updated_at": "2022-09-04T14:38:12.545424Z",
"structure_string": "Tl2 Sn1 As2 S6\n1.0\n3.377047 -5.849216 -0.000000\n3.377047 5.849216 0.000000\n0.000000 -0.000000 7.241297\nTl Sn As S\n2 1 2 6\ndirect\n0.666668 0.333333 0.611914 Tl\n0.333333 0.666668 0.388086 Tl\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666668 0.928537 As\n0.666668 0.333333 0.071463 As\n0.664516 0.776588 0.769024 S\n0.223413 0.887929 0.769024 S\n0.112072 0.335485 0.769024 S\n0.335485 0.223413 0.230977 S\n0.776588 0.112072 0.230977 S\n0.887929 0.664516 0.230977 S\n",
"nsites": 11,
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],
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"density": 5.048267285557568,
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"volume": 286.0757994404343,
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"formula_full": "Tl2 Sn1 As2 S6",
"formula_reduced": "Tl2Sn(AsS3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 147
},
{
"id": "jvasp-44724",
"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.941293898539939,
"density_atomic": 0.08669543348051038,
"volume": 253.76192397660392,
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"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.338116418181818,
"spacegroup": 15
}
]
}