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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=889",
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"results": [
{
"id": "jvasp-101972",
"created_at": "2022-09-04T14:36:30.949834Z",
"updated_at": "2022-09-04T14:36:30.949844Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.509799 0.002296 0.013955\n2.750153 5.098811 0.867817\n-0.020605 0.004686 9.396726\nSn H C Cl\n2 8 4 4\ndirect\n0.820477 0.000100 0.250021 Sn\n0.179821 0.000083 0.749964 Sn\n0.970547 0.281476 0.485082 H\n0.252596 0.719130 0.015034 H\n0.747701 0.281053 0.984953 H\n0.029742 0.718706 0.514905 H\n0.268526 0.815403 0.432891 H\n0.917428 0.814484 0.933234 H\n0.082865 0.185702 0.066752 H\n0.731771 0.184774 0.567098 H\n0.946622 0.114906 0.539954 C\n0.053671 0.885278 0.460035 C\n0.061819 0.885157 0.960132 C\n0.938476 0.115031 0.039855 C\n0.327229 0.314057 0.794351 Cl\n0.641199 0.686334 0.705467 Cl\n0.359099 0.313846 0.294521 Cl\n0.673071 0.686124 0.205637 Cl\n",
"nsites": 18,
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"elements": [
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"volume": 263.9060699579133,
"volume_molar": 8.829330559472007,
"formula_full": "Sn2 H8 C4 Cl4",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 15
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{
"id": "jvasp-109387",
"created_at": "2022-09-04T14:38:05.716910Z",
"updated_at": "2022-09-04T14:38:05.716941Z",
"structure_string": "Mg1 U2 O6\n1.0\n4.758501 -0.022099 -4.237173\n-0.509356 3.558529 -5.260693\n0.012376 0.022099 6.371563\nMg U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.662881 0.662882 0.000000 U\n0.337118 0.337118 0.000000 U\n0.745111 0.500000 0.245111 O\n0.419808 0.168669 0.251139 O\n0.082468 0.831331 0.251139 O\n0.254889 0.500000 0.754889 O\n0.917532 0.168669 0.748862 O\n0.580192 0.831331 0.748862 O\n",
"nsites": 9,
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"elements": [
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"U",
"O"
],
"chemical_system": "Mg-O-U",
"density": 9.117859435280879,
"density_atomic": 0.0828663798831145,
"volume": 108.60858182407351,
"volume_molar": 7.267290749872759,
"formula_full": "Mg1 U2 O6",
"formula_reduced": "MgU2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.985412450000001,
"spacegroup": 71
},
{
"id": "jvasp-39990",
"created_at": "2022-09-04T14:37:28.386246Z",
"updated_at": "2022-09-04T14:37:28.386266Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n-2.430667 0.000024 5.176654\n6.827289 -0.000126 0.152849\n3.413528 6.324428 0.076399\nCu H Br N\n2 12 2 4\ndirect\n-0.000023 -0.000008 -0.000036 Cu\n0.499977 -0.000044 0.000035 Cu\n0.212996 0.825218 0.770508 H\n0.286999 0.404254 0.770503 H\n0.513614 0.860519 0.743481 H\n0.986401 0.396013 0.743481 H\n0.411963 0.092028 0.617617 H\n0.088027 0.290396 0.617571 H\n0.911974 0.709655 0.382381 H\n0.013620 0.604015 0.256503 H\n0.486405 0.139494 0.256532 H\n0.713001 0.595736 0.229485 H\n0.787004 0.174761 0.229504 H\n0.588036 0.907976 0.382428 H\n0.250008 0.365908 0.268183 Br\n0.750001 0.634082 0.731816 Br\n0.098166 0.302485 0.757174 N\n0.598171 0.059662 0.242832 N\n0.901830 0.697532 0.242793 N\n0.401825 0.940322 0.757198 N\n",
"nsites": 20,
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"elements": [
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"H",
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],
"chemical_system": "Br-Cu-H-N",
"density": 2.6099965140497123,
"density_atomic": 0.08854528933044621,
"volume": 225.87311139004905,
"volume_molar": 6.801198353450173,
"formula_full": "Cu2 H12 Br2 N4",
"formula_reduced": "CuH6BrN2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-44628",
"created_at": "2022-09-04T14:37:28.697959Z",
"updated_at": "2022-09-04T14:37:28.697986Z",
"structure_string": "Li5 Nb2 Fe3 O10\n1.0\n5.224726 0.026389 0.013028\n0.897134 5.142089 0.015049\n2.471679 2.181556 7.093406\nLi Nb Fe O\n5 2 3 10\ndirect\n0.502674 0.772428 0.405564 Li\n0.525131 0.575418 0.788076 Li\n-0.000001 0.500000 0.500000 Li\n0.474869 0.424583 0.211925 Li\n0.497325 0.227573 0.594437 Li\n0.010002 0.888804 0.711710 Nb\n0.989997 0.111197 0.288291 Nb\n0.997265 0.300490 0.918803 Fe\n0.002734 0.699511 0.081198 Fe\n0.500000 0.000000 0.000000 Fe\n0.263997 0.354177 0.057376 O\n0.259422 0.965990 0.842359 O\n0.736003 0.645824 0.942625 O\n0.776778 0.860319 0.545201 O\n0.236811 0.765827 0.248906 O\n0.245914 0.565789 0.657403 O\n0.754086 0.434212 0.342598 O\n0.763189 0.234174 0.751095 O\n0.223221 0.139682 0.454800 O\n0.740578 0.034011 0.157642 O\n",
"nsites": 20,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.787411477343779,
"density_atomic": 0.10521170055842306,
"volume": 190.0929259183886,
"volume_molar": 5.723831786803942,
"formula_full": "Li5 Nb2 Fe3 O10",
"formula_reduced": "Li5Nb2Fe3O10",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-114513",
"created_at": "2022-09-04T14:38:41.437323Z",
"updated_at": "2022-09-04T14:38:41.437346Z",
"structure_string": "Ti1 B1 O4\n1.0\n2.519092 -3.321748 0.000000\n2.519092 3.321748 0.000000\n0.000000 0.000000 3.382838\nTi B O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 B\n0.260317 0.260317 0.000000 O\n0.219716 0.780284 0.500000 O\n0.780284 0.219716 0.500000 O\n0.739683 0.739683 0.000000 O\n",
"nsites": 6,
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"elements": [
"Ti",
"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.59820067945896,
"density_atomic": 0.10598132464117296,
"volume": 56.6137479439377,
"volume_molar": 5.682265984492558,
"formula_full": "Ti1 B1 O4",
"formula_reduced": "TiBO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-40024",
"created_at": "2022-09-04T14:37:40.020722Z",
"updated_at": "2022-09-04T14:37:40.020740Z",
"structure_string": "Ti1 Ga1 Ir2\n1.0\n0.000006 3.088663 3.088664\n3.088667 0.000006 3.088664\n3.088669 3.088666 0.000003\nTi Ga Ir\n1 1 2\ndirect\n0.749999 0.749999 0.750003 Ti\n0.249999 0.250000 0.250001 Ga\n0.500000 0.500000 0.500003 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Ti",
"density": 14.145946289736179,
"density_atomic": 0.06787634038980644,
"volume": 58.93069627838559,
"volume_molar": 8.872223701831155,
"formula_full": "Ti1 Ga1 Ir2",
"formula_reduced": "TiGaIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.984743214583333,
"spacegroup": 225
},
{
"id": "jvasp-112201",
"created_at": "2022-09-04T14:38:44.282705Z",
"updated_at": "2022-09-04T14:38:44.282734Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.338854 -0.002942 -0.632987\n-2.355741 6.310846 -1.074606\n0.132284 -0.187311 9.681492\nSn H C Cl\n2 8 4 4\ndirect\n0.770770 0.782992 0.724510 Sn\n0.134542 0.242958 0.242924 Sn\n0.564461 0.318500 0.487649 H\n0.260092 0.968791 0.047585 H\n0.645174 0.057106 0.919875 H\n0.340813 0.707454 0.479800 H\n0.723417 0.692655 0.443962 H\n0.266433 0.199151 0.979536 H\n0.638861 0.826733 -0.012100 H\n0.181847 0.333300 0.523470 H\n0.382827 0.394581 0.468665 C\n0.522450 0.631371 0.498774 C\n0.123730 0.072054 0.025070 C\n0.781549 0.953845 0.942375 C\n0.864348 0.494756 0.186818 Cl\n0.644788 0.986684 0.293238 Cl\n0.260524 0.039276 0.674212 Cl\n0.040934 0.531180 0.780608 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.734037303437698,
"density_atomic": 0.06807708423680353,
"volume": 264.40615372696766,
"volume_molar": 8.846061530855543,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.9161183513067073,
"density_atomic": 0.07261087271807926,
"volume": 247.89675879378612,
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"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 2
},
{
"id": "jvasp-106287",
"created_at": "2022-09-04T14:37:47.795195Z",
"updated_at": "2022-09-04T14:37:47.795221Z",
"structure_string": "Eu2 H6 Ir1\n1.0\n4.459528 0.000000 2.574710\n1.486509 4.204483 2.574710\n0.000000 0.000000 5.149420\nEu H Ir\n2 6 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750001 0.749999 0.750000 Eu\n0.759991 0.240010 0.240010 H\n0.240010 0.759990 0.759990 H\n0.240010 0.759990 0.240010 H\n0.759991 0.240010 0.759990 H\n0.240010 0.240010 0.759990 H\n0.759991 0.759990 0.240010 H\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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],
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"density": 8.636934571215706,
"density_atomic": 0.09321433338145134,
"volume": 96.55167476411846,
"volume_molar": 6.460530844925124,
"formula_full": "Eu2 H6 Ir1",
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"spacegroup": 225
},
{
"id": "jvasp-92719",
"created_at": "2022-09-04T14:36:21.045778Z",
"updated_at": "2022-09-04T14:36:21.045805Z",
"structure_string": "Ti2 H2 Pd1\n1.0\n-0.000000 -2.827940 0.000000\n-2.827968 -0.000000 0.000000\n1.413984 1.413971 -6.344326\nTi H Pd\n2 2 1\ndirect\n0.342071 0.342072 0.684141 Ti\n0.657929 0.657930 0.315859 Ti\n0.809916 0.809917 0.619833 H\n0.190085 0.190085 0.380168 H\n0.000000 0.000000 0.000000 Pd\n",
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],
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"volume": 50.73762947920372,
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"formula_full": "Ti2 H2 Pd1",
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},
{
"id": "jvasp-17620",
"created_at": "2022-09-04T14:38:13.666954Z",
"updated_at": "2022-09-04T14:38:13.666974Z",
"structure_string": "Np1 Si2 Au2\n1.0\n3.983663 0.000000 -1.528881\n-0.586765 3.940213 -1.528881\n0.011626 0.013485 5.984663\nNp Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.611378 0.611379 0.222759 Si\n0.388621 0.388621 0.777241 Si\n0.750000 0.250000 0.500000 Au\n0.249999 0.750000 0.500000 Au\n",
"nsites": 5,
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],
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"formula_full": "Np1 Si2 Au2",
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},
{
"id": "jvasp-40905",
"created_at": "2022-09-04T14:37:38.067581Z",
"updated_at": "2022-09-04T14:37:38.067611Z",
"structure_string": "Li2 Nb2 P4 O14\n1.0\n0.000000 4.955068 0.001654\n8.594915 0.000000 0.000000\n0.000000 -2.267932 -6.788817\nLi Nb P O\n2 2 4 14\ndirect\n0.179179 0.206238 0.659678 Li\n0.820822 0.706238 0.340323 Li\n0.205762 0.554703 0.723058 Nb\n0.794239 0.054703 0.276943 Nb\n0.405780 0.879524 0.539686 P\n0.215997 0.264813 0.077875 P\n0.784004 0.764813 0.922126 P\n0.594221 0.379525 0.460315 P\n0.787199 0.523735 0.497512 O\n0.765880 0.228311 0.492534 O\n0.615385 0.879347 0.421097 O\n0.389896 0.116650 0.081954 O\n0.411811 0.391812 0.230839 O\n0.588190 0.891812 0.769162 O\n0.212802 0.023735 0.502489 O\n0.384617 0.379347 0.578904 O\n0.234121 0.728311 0.507467 O\n0.856526 0.843624 0.122400 O\n0.143475 0.343625 0.877601 O\n0.042159 0.734587 0.855722 O\n0.610105 0.616649 0.918047 O\n0.957842 0.234587 0.144279 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Nb-O-P",
"density": 3.1452916104749806,
"density_atomic": 0.07610020133364528,
"volume": 289.09253345527486,
"volume_molar": 7.913436041512156,
"formula_full": "Li2 Nb2 P4 O14",
"formula_reduced": "LiNbP2O7",
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"energy_above_hull": 2.9840331727272726,
"spacegroup": 4
}
]
}