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"results": [
{
"id": "jvasp-11084",
"created_at": "2022-09-04T14:38:33.669858Z",
"updated_at": "2022-09-04T14:38:33.669884Z",
"structure_string": "K4 Ti2 O6\n1.0\n5.478603 0.000000 0.000000\n0.000000 5.724110 -2.147976\n-0.000000 0.011034 6.113845\nK Ti O\n4 2 6\ndirect\n0.250000 0.486758 0.811672 K\n0.250000 0.811672 0.486759 K\n0.750000 0.513241 0.188327 K\n0.750000 0.188327 0.513241 K\n0.750000 0.914281 0.914282 Ti\n0.250000 0.085718 0.085718 Ti\n0.750000 0.659688 0.659688 O\n0.250000 0.340312 0.340312 O\n0.500000 0.127272 0.872727 O\n0.000000 0.872727 0.127273 O\n0.000000 0.127272 0.872727 O\n0.500000 0.872727 0.127273 O\n",
"nsites": 12,
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],
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"volume": 191.86079797350234,
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"formula_full": "K4 Ti2 O6",
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{
"id": "jvasp-102091",
"created_at": "2022-09-04T14:36:33.107802Z",
"updated_at": "2022-09-04T14:36:33.107815Z",
"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n6.796624 -0.000000 3.924033\n2.265542 6.407919 3.924033\n-0.000000 -0.000000 7.848065\nRb In Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.760300 0.239700 0.239700 Cl\n0.239700 0.239700 0.760301 Cl\n0.239699 0.760300 0.760300 Cl\n0.239699 0.760300 0.239700 Cl\n0.760300 0.239700 0.760301 Cl\n0.760299 0.760300 0.239700 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.029256822075518604,
"volume": 341.800622575743,
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"formula_full": "Rb2 In1 Sb1 Cl6",
"formula_reduced": "Rb2InSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-79167",
"created_at": "2022-09-04T14:37:51.700237Z",
"updated_at": "2022-09-04T14:37:51.700257Z",
"structure_string": "Mg3 Cu1\n1.0\n5.998775 -0.135314 0.000000\n-1.558287 2.699032 0.000000\n0.000000 0.000000 4.705856\nMg Cu\n3 1\ndirect\n0.675736 0.675736 0.250000 Mg\n0.317906 0.317906 0.750001 Mg\n0.840623 0.340623 0.750001 Mg\n0.165735 0.665735 0.250000 Cu\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.013293864436084,
"density_atomic": 0.0531916952364397,
"volume": 75.19970894365753,
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"formula_full": "Mg3 Cu1",
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"formula_anonymous": "AB3",
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"spacegroup": 25
},
{
"id": "jvasp-107804",
"created_at": "2022-09-04T14:36:33.976197Z",
"updated_at": "2022-09-04T14:36:33.976210Z",
"structure_string": "K2 Rb1 Sb1 Br6\n1.0\n7.288174 -0.000000 4.207829\n2.429391 6.871356 4.207829\n-0.000000 -0.000000 8.415658\nK Rb Sb Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.764919 0.235081 0.235081 Br\n0.235081 0.235081 0.764919 Br\n0.235080 0.764920 0.764919 Br\n0.235080 0.764920 0.235081 Br\n0.764919 0.235081 0.764920 Br\n0.764919 0.764920 0.235081 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Sb",
"Br"
],
"chemical_system": "Br-K-Rb-Sb",
"density": 3.0135277827522513,
"density_atomic": 0.023727432126649253,
"volume": 421.45310738318744,
"volume_molar": 25.3804993640095,
"formula_full": "K2 Rb1 Sb1 Br6",
"formula_reduced": "K2RbSbBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-48294",
"created_at": "2022-09-04T14:36:22.442030Z",
"updated_at": "2022-09-04T14:36:22.442052Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.860566 0.075221 0.200377\n-1.751131 5.745467 0.157286\n-1.291699 -1.431767 7.590332\nLi Mn P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 -0.000000 0.500000 Li\n0.654527 0.306420 0.786970 Mn\n0.345474 0.693580 0.213030 Mn\n0.195063 0.471201 0.795589 P\n0.582706 0.774587 0.672162 P\n0.417295 0.225413 0.327839 P\n0.804938 0.528799 0.204412 P\n0.384621 0.013950 0.188313 O\n0.268175 0.371738 0.241440 O\n0.695345 0.383987 0.354825 O\n0.050199 0.697206 0.299256 O\n0.644412 0.833601 0.498248 O\n0.355589 0.166399 0.501753 O\n0.615380 -0.013951 0.811687 O\n0.304656 0.616013 0.645176 O\n0.731826 0.628262 0.758561 O\n0.650126 0.689334 0.151280 O\n0.349875 0.310666 0.848721 O\n0.187063 0.649128 0.942950 O\n0.949802 0.302794 0.700744 O\n0.812938 0.350872 0.057051 O\n",
"nsites": 22,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0137193473834265,
"density_atomic": 0.08465671184943986,
"volume": 259.87307467276224,
"volume_molar": 7.11360107006075,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "jvasp-120341",
"created_at": "2022-09-04T14:38:53.778302Z",
"updated_at": "2022-09-04T14:38:53.778326Z",
"structure_string": "Mg2 Se1\n1.0\n3.667543 0.728190 0.563056\n1.061696 -5.541681 0.226224\n-1.326598 -0.393408 -3.533718\nMg Se\n2 1\ndirect\n0.696521 0.425696 0.378120 Mg\n0.360913 0.857544 0.706380 Mg\n0.028710 0.141590 0.042111 Se\n",
"nsites": 3,
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"elements": [
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"Se"
],
"chemical_system": "Mg-Se",
"density": 3.0139064194390675,
"density_atomic": 0.04268284557874573,
"volume": 70.28584808070703,
"volume_molar": 14.109042352599785,
"formula_full": "Mg2 Se1",
"formula_reduced": "Mg2Se",
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"spacegroup": 164
},
{
"id": "jvasp-88222",
"created_at": "2022-09-04T14:36:16.184413Z",
"updated_at": "2022-09-04T14:36:16.184437Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.138152 0.000000 0.000000\n0.000000 9.295348 0.000000\n0.000000 0.000000 12.560125\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.371958 0.588301 Rb\n0.750000 0.521405 0.173124 Rb\n0.750000 0.021405 0.326876 Rb\n0.750000 0.871958 0.911700 Rb\n0.250000 0.628042 0.411700 Rb\n0.250000 0.478595 0.826876 Rb\n0.250000 0.978595 0.673124 Rb\n0.250000 0.128042 0.088301 Rb\n0.750000 0.773246 0.576856 Zn\n0.250000 0.726754 0.076856 Zn\n0.250000 0.226754 0.423145 Zn\n0.750000 0.273246 0.923145 Zn\n0.007226 0.673883 0.654046 Cl\n0.750000 0.686338 0.406193 Cl\n0.992773 0.826117 0.154045 Cl\n0.492773 0.173883 0.845955 Cl\n0.507226 0.326117 0.345955 Cl\n0.750000 0.016685 0.592919 Cl\n0.492773 0.673883 0.654046 Cl\n0.507226 0.826117 0.154045 Cl\n0.007226 0.173883 0.845955 Cl\n0.750000 0.186338 0.093807 Cl\n0.250000 0.813663 0.906193 Cl\n0.250000 0.313662 0.593808 Cl\n0.750000 0.516685 0.907082 Cl\n0.250000 0.983315 0.407081 Cl\n0.250000 0.483315 0.092919 Cl\n0.992773 0.326117 0.345955 Cl\n",
"nsites": 28,
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"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 3.013945304013257,
"density_atomic": 0.03359793802088038,
"volume": 833.3844768270784,
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"formula_full": "Rb8 Zn4 Cl16",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-65650",
"created_at": "2022-09-04T14:36:20.759644Z",
"updated_at": "2022-09-04T14:36:20.759669Z",
"structure_string": "Ba1 Sr2 Mg1\n1.0\n4.169598 -0.000000 0.000000\n0.000000 4.169598 -0.000000\n-0.000000 0.000000 10.675239\nBa Sr Mg\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.693874 Sr\n0.000000 0.000000 0.306126 Sr\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 4,
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],
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"density": 3.014033215704968,
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"volume": 185.59487451197074,
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"formula_full": "Ba1 Sr2 Mg1",
"formula_reduced": "BaSr2Mg",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.499999999998949e-05,
"spacegroup": 123
},
{
"id": "jvasp-21494",
"created_at": "2022-09-04T14:38:29.855246Z",
"updated_at": "2022-09-04T14:38:29.855284Z",
"structure_string": "K2 Nb2 F12\n1.0\n5.288395 0.000000 0.000000\n-0.000000 5.288395 -0.000000\n-0.000000 0.000000 9.691618\nK Nb F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.184250 0.184601 0.609534 F\n0.815751 0.815400 0.609534 F\n0.184601 0.815751 0.390466 F\n0.815400 0.184250 0.390466 F\n0.261093 0.261093 0.250000 F\n0.261093 0.738908 0.750000 F\n0.738908 0.261093 0.750000 F\n0.738908 0.738908 0.250000 F\n0.815751 0.184601 0.109534 F\n0.184601 0.184250 0.890466 F\n0.815400 0.815751 0.890466 F\n0.184250 0.815400 0.109534 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.014126590967889,
"density_atomic": 0.059030426751006886,
"volume": 271.0466598435541,
"volume_molar": 10.201757113160765,
"formula_full": "K2 Nb2 F12",
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{
"id": "jvasp-54491",
"created_at": "2022-09-04T14:38:36.670920Z",
"updated_at": "2022-09-04T14:38:36.670946Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.137058 0.000000 0.000000\n0.000000 9.297487 0.000000\n0.000000 0.000000 12.557915\nRb Zn Cl\n8 4 16\ndirect\n0.749264 0.871702 0.911510 Rb\n0.249264 0.478371 0.826962 Rb\n0.749264 0.521630 0.173038 Rb\n0.249264 0.978371 0.673037 Rb\n0.249264 0.628299 0.411510 Rb\n0.249264 0.128298 0.088490 Rb\n0.749264 0.371702 0.588490 Rb\n0.749264 0.021630 0.326962 Rb\n0.249361 0.726967 0.076755 Zn\n0.249361 0.226967 0.423245 Zn\n0.749361 0.773033 0.576755 Zn\n0.749361 0.273033 0.923245 Zn\n0.492102 0.173628 0.846093 Cl\n0.249185 0.313360 0.594060 Cl\n0.249526 0.983587 0.406860 Cl\n0.749185 0.186640 0.094061 Cl\n0.492102 0.673628 0.653906 Cl\n0.249526 0.483587 0.093140 Cl\n0.749185 0.686641 0.405939 Cl\n-0.007898 0.826373 0.153906 Cl\n0.249185 0.813360 0.905939 Cl\n-0.007898 0.326372 0.346094 Cl\n0.006699 0.673502 0.653726 Cl\n0.749527 0.016413 0.593140 Cl\n0.006699 0.173502 0.846273 Cl\n0.506699 0.826498 0.153726 Cl\n0.749527 0.516413 0.906860 Cl\n0.506699 0.326498 0.346273 Cl\n",
"nsites": 28,
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"volume": 833.3018481761854,
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"formula_full": "Rb8 Zn4 Cl16",
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"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:35:43.422519Z",
"updated_at": "2022-09-04T14:35:43.422546Z",
"structure_string": "Ba1 Sr2 Mg1\n1.0\n4.169329 0.000000 -0.000000\n0.000000 4.169329 0.000000\n0.000000 0.000000 10.675500\nBa Sr Mg\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.693840 Sr\n0.000000 0.000000 0.306160 Sr\n0.500000 0.500000 0.500000 Mg\n",
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"spacegroup": 123
},
{
"id": "jvasp-99353",
"created_at": "2022-09-04T14:36:01.110611Z",
"updated_at": "2022-09-04T14:36:01.110628Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n6.619844 -0.000035 0.000005\n-3.309952 5.732911 -0.000001\n0.000004 0.000001 5.599800\nRb Sn H N\n2 1 12 6\ndirect\n0.666665 0.333332 0.793170 Rb\n0.333334 0.666667 0.206831 Rb\n0.000000 0.000000 0.000000 Sn\n0.265529 0.207749 0.394248 H\n0.792252 0.057779 0.394247 H\n0.942218 0.734470 0.394246 H\n0.734469 0.792250 0.605753 H\n0.057780 0.265529 0.605755 H\n0.207747 0.942220 0.605753 H\n0.862143 0.286463 0.226690 H\n0.713530 0.575676 0.226689 H\n0.575679 0.862142 0.773311 H\n0.137856 0.713536 0.773311 H\n0.286468 0.424323 0.773312 H\n0.424319 0.137857 0.226690 H\n0.791394 0.107936 0.220657 N\n0.107942 0.316547 0.779342 N\n0.208604 0.892063 0.779344 N\n0.683453 0.791390 0.779344 N\n0.892056 0.683452 0.220659 N\n0.316546 0.208608 0.220657 N\n",
"nsites": 21,
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"elements": [
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"H",
"N"
],
"chemical_system": "H-N-Rb-Sn",
"density": 3.0143652649221306,
"density_atomic": 0.09881551749698808,
"volume": 212.51722939810628,
"volume_molar": 6.094326996955267,
"formula_full": "Rb2 Sn1 H12 N6",
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}
]
}