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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4056",
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"results": [
{
"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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"elements": [
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],
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"density": 3.014033215704968,
"density_atomic": 0.021552319321954134,
"volume": 185.59487451197074,
"volume_molar": 27.941961466140604,
"formula_full": "Ba1 Sr2 Mg1",
"formula_reduced": "BaSr2Mg",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.499999999998949e-05,
"spacegroup": 123
},
{
"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": [
"Rb",
"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 3.013945304013257,
"density_atomic": 0.03359793802088038,
"volume": 833.3844768270784,
"volume_molar": 17.924137952327232,
"formula_full": "Rb8 Zn4 Cl16",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"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,
"nelements": 2,
"elements": [
"Mg",
"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",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0854200000000001,
"spacegroup": 164
},
{
"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,
"nelements": 4,
"elements": [
"Li",
"Mn",
"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",
"energy_above_hull": 2.8579911583072097,
"spacegroup": 2
},
{
"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-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,
"nelements": 2,
"elements": [
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg",
"density": 3.013293864436084,
"density_atomic": 0.0531916952364397,
"volume": 75.19970894365753,
"volume_molar": 11.321580809243413,
"formula_full": "Mg3 Cu1",
"formula_reduced": "Mg3Cu",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1032384615384615,
"spacegroup": 25
},
{
"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,
"nelements": 4,
"elements": [
"Rb",
"In",
"Sb",
"Cl"
],
"chemical_system": "Cl-In-Rb-Sb",
"density": 3.0132151146436095,
"density_atomic": 0.029256822075518604,
"volume": 341.800622575743,
"volume_molar": 20.58371461006758,
"formula_full": "Rb2 In1 Sb1 Cl6",
"formula_reduced": "Rb2InSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"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,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.0129804728804928,
"density_atomic": 0.06254534603602194,
"volume": 191.86079797350234,
"volume_molar": 9.628439431019615,
"formula_full": "K4 Ti2 O6",
"formula_reduced": "K2TiO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.2602858055555552,
"spacegroup": 63
},
{
"id": "jvasp-34954",
"created_at": "2022-09-04T14:38:29.114122Z",
"updated_at": "2022-09-04T14:38:29.114147Z",
"structure_string": "Na6 Ho2 Cl12\n1.0\n0.000000 6.740552 -0.017965\n7.251460 0.000000 0.000000\n0.000000 -6.575418 -10.055521\nNa Ho Cl\n6 2 12\ndirect\n0.499999 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.289862 0.913207 0.257088 Na\n0.710137 0.413207 0.242911 Na\n0.710137 0.086793 0.742911 Na\n0.289862 0.586793 0.757088 Na\n0.000000 0.500000 0.000000 Ho\n-0.000000 0.000000 0.500000 Ho\n0.386731 0.820574 0.568551 Cl\n0.613268 0.320574 0.931448 Cl\n0.753666 0.692559 0.421258 Cl\n0.246333 0.192559 0.078741 Cl\n0.246333 0.307441 0.578741 Cl\n0.905225 0.061899 0.258929 Cl\n0.094774 0.938101 0.741071 Cl\n0.905225 0.438101 0.758929 Cl\n0.386731 0.679426 0.068551 Cl\n0.094774 0.561899 0.241071 Cl\n0.753665 0.807441 0.921258 Cl\n0.613268 0.179426 0.431449 Cl\n",
"nsites": 20,
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"elements": [
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"Ho",
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],
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"density": 3.012542776516516,
"density_atomic": 0.04062078055385776,
"volume": 492.35883031549963,
"volume_molar": 14.82527090294447,
"formula_full": "Na6 Ho2 Cl12",
"formula_reduced": "Na3HoCl6",
"formula_anonymous": "AB3C6",
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"spacegroup": 14
},
{
"id": "jvasp-8823",
"created_at": "2022-09-04T14:37:07.218217Z",
"updated_at": "2022-09-04T14:37:07.218251Z",
"structure_string": "Cu1 C1 N1\n1.0\n3.793983 -0.011215 -0.015100\n-0.861282 3.694946 -0.015100\n-0.861282 -1.081846 3.533052\nCu C N\n1 1 1\ndirect\n-0.000035 -0.000035 -0.000035 Cu\n0.621296 0.621295 0.621296 C\n0.378738 0.378738 0.378738 N\n",
"nsites": 3,
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"elements": [
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"C",
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],
"chemical_system": "C-Cu-N",
"density": 3.012431033949266,
"density_atomic": 0.06076572703527576,
"volume": 49.36993509940954,
"volume_molar": 9.910423282690296,
"formula_full": "Cu1 C1 N1",
"formula_reduced": "CuCN",
"formula_anonymous": "ABC",
"energy_above_hull": 3.2851478999999992,
"spacegroup": 160
},
{
"id": "jvasp-109901",
"created_at": "2022-09-04T14:38:12.190082Z",
"updated_at": "2022-09-04T14:38:12.190094Z",
"structure_string": "Na1 Ti1 F3\n1.0\n4.130856 -0.000000 0.000000\n0.000000 4.130856 0.000000\n-0.000000 -0.000000 4.130856\nNa Ti F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 F\n0.500000 0.000000 -0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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],
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"density_atomic": 0.0709332463945905,
"volume": 70.48880819842624,
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"formula_full": "Na1 Ti1 F3",
"formula_reduced": "NaTiF3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-50071",
"created_at": "2022-09-04T14:37:03.872282Z",
"updated_at": "2022-09-04T14:37:03.872306Z",
"structure_string": "Li8 Zr1 O6\n1.0\n2.735951 1.579602 5.161552\n-2.735951 1.579602 5.161552\n-0.000000 -3.159204 5.161552\nLi Zr O\n8 1 6\ndirect\n0.103995 0.766616 0.495159 Li\n0.504841 0.896005 0.233384 Li\n0.233384 0.504841 0.896004 Li\n0.344803 0.344803 0.344803 Li\n0.655197 0.655197 0.655196 Li\n0.766615 0.495159 0.103995 Li\n0.495159 0.103995 0.766615 Li\n0.896005 0.233384 0.504841 Li\n0.000000 0.000000 0.000000 Zr\n0.236348 0.907541 0.610642 O\n0.389357 0.763652 0.092459 O\n0.092459 0.389358 0.763651 O\n0.907541 0.610642 0.236348 O\n0.610642 0.236348 0.907540 O\n0.763652 0.092459 0.389357 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Zr",
"density": 3.0117431148520972,
"density_atomic": 0.1120737004458195,
"volume": 133.84049906741095,
"volume_molar": 5.373375498483983,
"formula_full": "Li8 Zr1 O6",
"formula_reduced": "Li8ZrO6",
"formula_anonymous": "AB6C8",
"energy_above_hull": 1.8533103666666664,
"spacegroup": 148
}
]
}