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{
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"results": [
{
"id": "jvasp-46664",
"created_at": "2022-09-04T14:38:06.552151Z",
"updated_at": "2022-09-04T14:38:06.552163Z",
"structure_string": "Ca5 Mn1 O6\n1.0\n0.000000 2.378459 2.378459\n-4.755296 2.369114 -2.369114\n-7.125160 -4.735131 2.356672\nCa Mn O\n5 1 6\ndirect\n0.835118 0.495266 0.670236 Ca\n0.335400 0.999461 0.670798 Ca\n0.164882 0.504734 0.329764 Ca\n0.500000 0.500000 0.000000 Ca\n0.664601 0.000539 0.329203 Ca\n0.000000 0.000000 0.000000 Mn\n0.917957 0.753114 0.835913 O\n0.421122 0.237769 0.842243 O\n0.251029 0.745767 0.502058 O\n0.578879 0.762230 0.157758 O\n0.748972 0.254233 0.497943 O\n0.082044 0.246885 0.164088 O\n",
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"volume": 160.50853379425985,
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"formula_full": "Ca5 Mn1 O6",
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{
"id": "jvasp-62413",
"created_at": "2022-09-04T14:35:48.102331Z",
"updated_at": "2022-09-04T14:35:48.102354Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.634688067760092,
"density_atomic": 0.04037782398839657,
"volume": 693.4499493594899,
"volume_molar": 14.914475732348999,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 15
},
{
"id": "jvasp-36311",
"created_at": "2022-09-04T14:37:14.367535Z",
"updated_at": "2022-09-04T14:37:14.367561Z",
"structure_string": "Mg1 O1\n1.0\n2.640580 -0.000000 0.000000\n-0.000000 2.640580 -0.000000\n0.000000 0.000000 2.640580\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mg-O",
"density": 3.6349929180177583,
"density_atomic": 0.10862555463657045,
"volume": 18.411873768483108,
"volume_molar": 5.543944774457847,
"formula_full": "Mg1 O1",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy_above_hull": 0.4029799999999999,
"spacegroup": 221
},
{
"id": "jvasp-112429",
"created_at": "2022-09-04T14:38:40.154584Z",
"updated_at": "2022-09-04T14:38:40.154611Z",
"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.6350915487589472,
"density_atomic": 0.08605919219807642,
"volume": 302.11763945166507,
"volume_molar": 6.997672887910986,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 14
},
{
"id": "jvasp-12876",
"created_at": "2022-09-04T14:38:13.337622Z",
"updated_at": "2022-09-04T14:38:13.337652Z",
"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Al",
"Te"
],
"chemical_system": "Al-Na-Te",
"density": 3.6351677859081386,
"density_atomic": 0.032008391388370354,
"volume": 874.7706081278822,
"volume_molar": 18.814256195917523,
"formula_full": "Na12 Al4 Te12",
"formula_reduced": "Na3AlTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2523690142857143,
"spacegroup": 14
},
{
"id": "jvasp-118552",
"created_at": "2022-09-04T14:38:51.539602Z",
"updated_at": "2022-09-04T14:38:51.539622Z",
"structure_string": "Li1 I1 N1\n1.0\n4.453395 -0.000000 0.000000\n-2.226698 3.856753 -0.000000\n-0.000000 0.000000 3.931976\nLi I N\n1 1 1\ndirect\n0.333333 0.666666 0.000000 Li\n0.000000 0.000000 0.000000 I\n0.666667 0.333333 0.000000 N\n",
"nsites": 3,
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"elements": [
"Li",
"I",
"N"
],
"chemical_system": "I-Li-N",
"density": 3.6354058263892775,
"density_atomic": 0.04442192281751309,
"volume": 67.53422206247379,
"volume_molar": 13.556686379243821,
"formula_full": "Li1 I1 N1",
"formula_reduced": "LiIN",
"formula_anonymous": "ABC",
"energy_above_hull": 1.996253175,
"spacegroup": 187
},
{
"id": "jvasp-9240",
"created_at": "2022-09-04T14:38:13.112491Z",
"updated_at": "2022-09-04T14:38:13.112516Z",
"structure_string": "Mg4 Cu2 N4\n1.0\n4.024093 -0.001012 -0.003934\n-2.010650 5.332325 0.037813\n-2.006530 -1.665019 5.958566\nMg Cu N\n4 2 4\ndirect\n0.854274 0.182523 0.524858 Mg\n0.146225 0.819273 0.472033 Mg\n0.690710 0.646902 0.733391 Mg\n0.309810 0.354927 0.263513 Mg\n0.532390 0.174285 0.889230 Cu\n0.468149 0.827516 0.107662 Cu\n0.419851 0.242787 0.595749 N\n0.580668 0.759032 0.401160 N\n0.716972 0.236027 0.196722 N\n0.283542 0.765784 0.800178 N\n",
"nsites": 10,
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"elements": [
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"Cu",
"N"
],
"chemical_system": "Cu-Mg-N",
"density": 3.635586250938903,
"density_atomic": 0.07809840149077066,
"volume": 128.04359383951999,
"volume_molar": 7.710965455178583,
"formula_full": "Mg4 Cu2 N4",
"formula_reduced": "Mg2CuN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.64891301,
"spacegroup": 12
},
{
"id": "jvasp-114549",
"created_at": "2022-09-04T14:38:41.777371Z",
"updated_at": "2022-09-04T14:38:41.777390Z",
"structure_string": "Ba1 Zn1 Cl1\n1.0\n-0.000000 3.788895 3.788895\n3.788895 0.000000 3.788895\n3.788895 3.788895 -0.000000\nBa Zn Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.635826015385496,
"density_atomic": 0.02757741463848623,
"volume": 108.78467178041005,
"volume_molar": 21.837220199734308,
"formula_full": "Ba1 Zn1 Cl1",
"formula_reduced": "BaZnCl",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-22573",
"created_at": "2022-09-04T14:37:02.318208Z",
"updated_at": "2022-09-04T14:37:02.318235Z",
"structure_string": "Ti4 O8\n1.0\n3.756103 -0.000000 -0.000000\n-1.878051 5.870074 -1.803449\n-0.000000 0.007810 6.614866\nTi O\n4 8\ndirect\n0.194304 0.388608 0.283461 Ti\n0.899386 0.798774 0.290285 Ti\n0.805695 0.611392 0.716539 Ti\n0.100613 0.201225 0.709716 Ti\n0.941608 0.883218 0.629421 O\n0.361615 0.723230 0.294387 O\n0.867225 0.734451 0.996382 O\n0.058391 0.116781 0.370579 O\n0.263969 0.527937 0.652382 O\n0.132774 0.265548 0.003618 O\n0.736030 0.472062 0.347618 O\n0.638384 0.276769 0.705613 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 3.6358864320395354,
"density_atomic": 0.08224729441894899,
"volume": 145.9014559053424,
"volume_molar": 7.321992537924209,
"formula_full": "Ti4 O8",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.477311777777778,
"spacegroup": 12
},
{
"id": "jvasp-117453",
"created_at": "2022-09-04T14:38:39.384888Z",
"updated_at": "2022-09-04T14:38:39.384911Z",
"structure_string": "Li6 V2 Si2 O10\n1.0\n4.893086 0.010804 1.223578\n1.326068 5.439422 1.412830\n0.012683 0.027984 6.184203\nLi V Si O\n6 2 2 10\ndirect\n0.514542 0.240013 0.995013 Li\n0.310619 0.446841 0.397450 Li\n0.319758 0.948064 0.392904 Li\n0.680243 0.051934 0.607096 Li\n0.689382 0.553157 0.602550 Li\n0.485460 0.759985 0.004987 Li\n0.905400 0.352569 0.207532 V\n0.094601 0.647429 0.792468 V\n0.102294 0.146618 0.782598 Si\n0.897707 0.853380 0.217402 Si\n0.351186 0.329480 0.718911 O\n0.645629 0.121217 0.286084 O\n0.648816 0.670519 0.281089 O\n0.160628 0.044152 0.093710 O\n0.001019 0.756514 0.483079 O\n0.167801 0.584702 0.111651 O\n0.832200 0.415297 0.888349 O\n0.998983 0.243485 0.516921 O\n0.839373 0.955846 0.906290 O\n0.354372 0.878781 0.713915 O\n",
"nsites": 20,
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],
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"volume": 164.27515405526503,
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"formula_full": "Li6 V2 Si2 O10",
"formula_reduced": "Li3VSiO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 2
},
{
"id": "jvasp-33858",
"created_at": "2022-09-04T14:37:57.908132Z",
"updated_at": "2022-09-04T14:37:57.908156Z",
"structure_string": "Sm2 Mg6\n1.0\n6.735777 0.000000 -0.000000\n-3.367889 5.833354 0.000000\n0.000000 0.000000 5.190008\nSm Mg\n2 6\ndirect\n0.666668 0.333333 0.250001 Sm\n0.333333 0.666666 0.750000 Sm\n0.163263 0.326525 0.250001 Mg\n0.163263 0.836736 0.250001 Mg\n0.673473 0.836736 0.250001 Mg\n0.326527 0.163263 0.750000 Mg\n0.836737 0.163263 0.750000 Mg\n0.836737 0.673473 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.636177964653838,
"density_atomic": 0.039229784864625326,
"volume": 203.92668549181465,
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"formula_full": "Sm2 Mg6",
"formula_reduced": "SmMg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-34597",
"created_at": "2022-09-04T14:37:11.768161Z",
"updated_at": "2022-09-04T14:37:11.768171Z",
"structure_string": "Sr4 Be4 B4 O14\n1.0\n2.358381 -4.084836 0.000000\n2.358381 4.084836 -0.000000\n0.000000 0.000000 15.495386\nSr Be B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.602045 Be\n0.333333 0.666667 0.397955 Be\n0.333333 0.666667 0.102045 Be\n0.333333 0.666667 0.897955 Be\n0.666667 0.333333 0.635758 B\n0.666667 0.333333 0.864243 B\n0.666667 0.333333 0.135758 B\n0.666667 0.333333 0.364242 B\n0.392236 0.025002 0.863229 O\n0.974998 0.607763 0.136771 O\n0.392236 0.367234 0.136771 O\n0.333333 0.666667 0.500000 O\n0.632766 0.025002 0.363229 O\n0.632766 0.025002 0.136771 O\n0.974998 0.367233 0.636771 O\n0.392236 0.367234 0.363229 O\n0.974998 0.607763 0.363229 O\n0.632766 0.607764 0.636771 O\n0.392236 0.025002 0.636771 O\n0.974998 0.367233 0.863229 O\n0.632766 0.607764 0.863229 O\n0.333333 0.666667 0.000000 O\n",
"nsites": 26,
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"elements": [
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"Be",
"B",
"O"
],
"chemical_system": "B-Be-O-Sr",
"density": 3.63621312666643,
"density_atomic": 0.08708680561912234,
"volume": 298.5526890687902,
"volume_molar": 6.91510122249526,
"formula_full": "Sr4 Be4 B4 O14",
"formula_reduced": "Sr2Be2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.449089575897436,
"spacegroup": 188
}
]
}