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{
"id": "jvasp-23395",
"created_at": "2022-09-04T14:37:42.987223Z",
"updated_at": "2022-09-04T14:37:42.987246Z",
"structure_string": "Pd8 S8\n1.0\n6.506951 0.000000 0.000000\n-0.000000 6.506951 0.000000\n0.000000 0.000000 6.675936\nPd S\n8 8\ndirect\n0.530780 0.741903 0.000000 Pd\n0.258097 0.530780 0.500000 Pd\n0.741903 0.469220 0.500000 Pd\n0.469220 0.258097 0.000000 Pd\n0.000000 0.000000 0.750000 Pd\n0.000000 0.000000 0.250000 Pd\n0.500000 -0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.193623 0.307519 0.771395 S\n0.692481 0.193623 0.271394 S\n0.307519 0.806377 0.271394 S\n0.806377 0.692481 0.771395 S\n0.806377 0.692481 0.228606 S\n0.307519 0.806377 0.728606 S\n0.692481 0.193623 0.728606 S\n0.193623 0.307519 0.228606 S\n",
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{
"id": "jvasp-87013",
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"updated_at": "2022-09-04T14:36:04.902257Z",
"structure_string": "Pd8 S2\n1.0\n5.192164 0.000000 0.000000\n0.000000 5.192164 0.000000\n-0.000000 0.000000 5.646508\nPd S\n8 2\ndirect\n0.768248 0.355014 0.843343 Pd\n0.855013 0.268249 0.343343 Pd\n0.144986 0.731751 0.343343 Pd\n0.644985 0.768248 0.156658 Pd\n0.268249 0.144986 0.656658 Pd\n0.731751 0.855013 0.656658 Pd\n0.231751 0.644985 0.843343 Pd\n0.355014 0.231751 0.156658 Pd\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 10,
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"density": 9.986790769163985,
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"volume_molar": 9.167008910513742,
"formula_full": "Pd8 S2",
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"formula_anonymous": "AB4",
"energy_above_hull": 1.78791656,
"spacegroup": 114
},
{
"id": "jvasp-4204",
"created_at": "2022-09-04T14:38:17.227380Z",
"updated_at": "2022-09-04T14:38:17.227397Z",
"structure_string": "Pd8 Br16\n1.0\n3.963941 0.000000 0.000000\n0.000000 6.642314 0.033801\n0.000000 1.323632 25.079975\nPd Br\n8 16\ndirect\n0.750000 0.624999 0.875000 Pd\n0.250000 0.375000 0.125000 Pd\n0.750000 0.625000 0.375000 Pd\n0.750000 0.125000 0.875000 Pd\n0.250000 0.874999 0.625000 Pd\n0.250000 0.874999 0.125000 Pd\n0.750000 0.125000 0.375000 Pd\n0.250000 0.375000 0.625000 Pd\n0.570052 0.360511 0.941952 Br\n0.070052 0.639488 0.558048 Br\n0.429948 0.639489 0.058048 Br\n0.929948 0.360511 0.441952 Br\n0.570052 0.389488 0.808048 Br\n0.429948 0.139489 0.558048 Br\n0.929948 0.860510 0.941952 Br\n0.929948 0.889488 0.808048 Br\n0.429948 0.110511 0.691952 Br\n0.070052 0.110511 0.191952 Br\n0.570052 0.889488 0.308048 Br\n0.929948 0.389489 0.308048 Br\n0.429948 0.610511 0.191952 Br\n0.070052 0.610511 0.691952 Br\n0.070052 0.139489 0.058048 Br\n0.570052 0.860510 0.441952 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pd",
"Br"
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"chemical_system": "Br-Pd",
"density": 5.3571743804879315,
"density_atomic": 0.036354168088607954,
"volume": 660.1718939490933,
"volume_molar": 16.565200296488467,
"formula_full": "Pd8 Br16",
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"formula_anonymous": "AB2",
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"spacegroup": 15
},
{
"id": "jvasp-25034",
"created_at": "2022-09-04T14:38:30.631779Z",
"updated_at": "2022-09-04T14:38:30.631794Z",
"structure_string": "Pd6 S2\n1.0\n4.597477 0.008992 0.000000\n-1.443637 4.364949 0.000000\n0.000000 0.000000 6.398531\nPd S\n6 2\ndirect\n0.147284 0.538491 0.750000 Pd\n0.535748 0.150039 0.750000 Pd\n0.998629 0.001371 0.000000 Pd\n0.998629 0.001371 0.500000 Pd\n0.461509 0.852716 0.250000 Pd\n0.849961 0.464252 0.250000 Pd\n0.309422 0.312183 0.250000 S\n0.687818 0.690578 0.750000 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pd-S",
"density": 9.080887394316456,
"density_atomic": 0.06226301246217237,
"volume": 128.48719783451477,
"volume_molar": 9.67209989021769,
"formula_full": "Pd6 S2",
"formula_reduced": "Pd3S",
"formula_anonymous": "AB3",
"energy_above_hull": 1.666936775,
"spacegroup": 63
},
{
"id": "jvasp-91607",
"created_at": "2022-09-04T14:36:02.170274Z",
"updated_at": "2022-09-04T14:36:02.170302Z",
"structure_string": "Pd6 N2\n1.0\n4.835198 0.000000 0.000000\n0.000000 4.835198 0.000000\n0.000000 0.000000 4.835198\nPd N\n6 2\ndirect\n0.000000 0.500000 0.750000 Pd\n0.500000 0.250000 0.000000 Pd\n0.750000 0.000000 0.500000 Pd\n0.000000 0.500000 0.250000 Pd\n0.500000 0.750000 0.000000 Pd\n0.250000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"density": 9.791026481740667,
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"volume": 113.04276951531179,
"volume_molar": 8.509493374018058,
"formula_full": "Pd6 N2",
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"formula_anonymous": "AB3",
"energy_above_hull": 2.8489925875,
"spacegroup": 223
},
{
"id": "jvasp-91572",
"created_at": "2022-09-04T14:35:45.290508Z",
"updated_at": "2022-09-04T14:35:45.290520Z",
"structure_string": "Pd6 N2\n1.0\n-0.000144 0.000084 -4.783243\n-2.557495 -4.429713 -0.000000\n-2.557484 4.429706 -0.000161\nPd N\n6 2\ndirect\n0.500000 0.669092 0.000000 Pd\n0.500010 0.330912 0.330906 Pd\n0.499989 0.000006 0.669093 Pd\n-0.000000 0.330907 0.000000 Pd\n0.999993 0.669096 0.669084 Pd\n0.000006 0.000012 0.330915 Pd\n0.750003 0.666709 0.333345 N\n0.249996 0.333363 0.666655 N\n",
"nsites": 8,
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"elements": [
"Pd",
"N"
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"chemical_system": "N-Pd",
"density": 10.212438848654958,
"density_atomic": 0.07381564887310474,
"volume": 108.37810304631567,
"volume_molar": 8.158352398083723,
"formula_full": "Pd6 N2",
"formula_reduced": "Pd3N",
"formula_anonymous": "AB3",
"energy_above_hull": 2.6044825875,
"spacegroup": 182
},
{
"id": "jvasp-91758",
"created_at": "2022-09-04T14:35:56.041987Z",
"updated_at": "2022-09-04T14:35:56.042010Z",
"structure_string": "Pd6 N2\n1.0\n-4.575153 -0.000000 2.363435\n-2.898029 4.256675 -0.000000\n-4.570336 0.003279 -3.237265\nPd N\n6 2\ndirect\n0.915578 0.250000 0.249999 Pd\n0.584423 0.915579 0.249999 Pd\n0.250000 0.584423 0.249999 Pd\n0.084423 0.750001 0.749999 Pd\n0.415579 0.084423 0.749999 Pd\n0.750001 0.415578 0.749999 Pd\n0.500001 0.500001 0.499999 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"density": 10.15395092330883,
"density_atomic": 0.07339289734189389,
"volume": 109.0023733867973,
"volume_molar": 8.20534544636714,
"formula_full": "Pd6 N2",
"formula_reduced": "Pd3N",
"formula_anonymous": "AB3",
"energy_above_hull": 2.6067250875,
"spacegroup": 167
},
{
"id": "jvasp-5671",
"created_at": "2022-09-04T14:37:08.165150Z",
"updated_at": "2022-09-04T14:37:08.165183Z",
"structure_string": "Pd6 Cl12\n1.0\n7.655161 -0.009275 -2.503664\n-3.450430 6.833453 -2.503668\n-0.005716 -0.009272 8.054178\nPd Cl\n6 12\ndirect\n0.105478 0.328342 0.052330 Pd\n0.328342 0.052331 0.105478 Pd\n0.894522 0.671659 0.947670 Pd\n0.947669 0.894522 0.671659 Pd\n0.671658 0.947670 0.894522 Pd\n0.052330 0.105478 0.328342 Pd\n0.570921 0.624080 0.848887 Cl\n0.624080 0.848887 0.570922 Cl\n0.848887 0.570922 0.624081 Cl\n0.728048 0.055148 0.222593 Cl\n0.151113 0.429078 0.375920 Cl\n0.777407 0.271953 0.944854 Cl\n0.944853 0.777408 0.271953 Cl\n0.271952 0.944853 0.777408 Cl\n0.222592 0.728047 0.055147 Cl\n0.055147 0.222592 0.728048 Cl\n0.375920 0.151113 0.429079 Cl\n0.429078 0.375920 0.151113 Cl\n",
"nsites": 18,
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"elements": [
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"density": 4.19942506291091,
"density_atomic": 0.04278480682245278,
"volume": 420.7100916616477,
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"formula_full": "Pd6 Cl12",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
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"spacegroup": 148
},
{
"id": "jvasp-122032",
"created_at": "2022-09-04T14:38:54.812887Z",
"updated_at": "2022-09-04T14:38:54.812912Z",
"structure_string": "Pd6 Cl12\n1.0\n4.776606 -0.312408 0.468250\n1.245283 9.707716 0.904892\n0.051339 -0.218193 9.085076\nPd Cl\n6 12\ndirect\n0.534693 0.823011 0.076658 Pd\n0.014975 0.291607 0.170407 Pd\n0.256469 0.434721 0.621479 Pd\n0.465307 0.176989 0.923342 Pd\n0.985025 0.708394 0.829593 Pd\n0.743532 0.565279 0.378521 Pd\n0.349937 0.533741 0.839091 Cl\n0.146532 0.040559 0.554999 Cl\n0.029294 0.359761 0.418123 Cl\n0.650063 0.466259 0.160909 Cl\n0.475891 0.766952 0.332112 Cl\n0.524109 0.233049 0.667888 Cl\n0.616999 0.877994 0.820111 Cl\n0.970706 0.640240 0.581878 Cl\n0.045805 0.783466 0.068102 Cl\n0.383001 0.122006 0.179889 Cl\n-0.045806 0.216534 -0.068102 Cl\n0.853469 0.959442 0.445001 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"chemical_system": "Cl-Pd",
"density": 4.153354247554608,
"density_atomic": 0.042315425679643213,
"volume": 425.3767913448949,
"volume_molar": 14.231549519533928,
"formula_full": "Pd6 Cl12",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"id": "jvasp-140",
"created_at": "2022-09-04T14:36:40.687232Z",
"updated_at": "2022-09-04T14:36:40.687242Z",
"structure_string": "Pd4 Se8\n1.0\n5.875159 0.000000 0.000000\n0.000000 5.982872 0.000000\n0.000000 0.000000 7.537849\nPd Se\n4 8\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.612338 0.118492 0.096890 Se\n0.112338 0.381508 0.903110 Se\n0.387662 0.618491 0.403110 Se\n0.887663 0.881508 0.596890 Se\n0.112338 0.118492 0.403110 Se\n0.612338 0.381508 0.596890 Se\n0.887663 0.618491 0.096890 Se\n0.387662 0.881508 0.903110 Se\n",
"nsites": 12,
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"elements": [
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"density": 6.626667885497319,
"density_atomic": 0.04529022485060226,
"volume": 264.9578366984068,
"volume_molar": 13.296778233857497,
"formula_full": "Pd4 Se8",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.2291241444444445,
"spacegroup": 61
},
{
"id": "jvasp-116662",
"created_at": "2022-09-04T14:38:44.065787Z",
"updated_at": "2022-09-04T14:38:44.065808Z",
"structure_string": "Pd4 Se4 S4\n1.0\n5.699713 -0.000000 0.000000\n0.000000 5.804854 0.000000\n-0.000000 0.000000 7.587034\nPd Se S\n4 4 4\ndirect\n0.517831 0.992220 0.500877 Pd\n0.017831 0.507779 0.499122 Pd\n0.482168 0.492220 -0.000878 Pd\n0.982168 0.007780 0.000878 Pd\n0.378737 0.886303 0.903274 Se\n0.878736 0.613696 0.096726 Se\n0.621263 0.386304 0.596726 Se\n0.121263 0.113696 0.403274 Se\n0.596331 0.116284 0.084576 S\n0.096331 0.383716 0.915424 S\n0.403669 0.616284 0.415424 S\n0.903669 0.883715 0.584576 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.753633510948619,
"density_atomic": 0.047804075830246186,
"volume": 251.0246206330269,
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"formula_full": "Pd4 Se4 S4",
"formula_reduced": "PdSeS",
"formula_anonymous": "ABC",
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"spacegroup": 19
},
{
"id": "jvasp-60702",
"created_at": "2022-09-04T14:35:41.197802Z",
"updated_at": "2022-09-04T14:35:41.197837Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.067076 -0.000000 0.000000\n-0.000000 9.601395 0.000000\n0.000000 0.000000 13.805400\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.089030 0.383571 0.373535 Se\n0.410971 0.883572 0.626465 Se\n0.589030 0.616429 0.126465 Se\n0.703967 0.483089 0.383363 Se\n0.588017 0.311659 0.271587 Se\n0.410971 0.383571 0.873535 Se\n0.089030 0.883572 0.126465 Se\n0.911983 0.311659 0.771587 Se\n0.377090 0.156381 0.472471 Se\n0.122910 0.656381 0.527529 Se\n0.796033 0.483089 0.883363 Se\n0.622911 0.843619 0.527529 Se\n0.588017 0.811659 0.228413 Se\n0.088017 0.688342 0.228413 Se\n0.796033 0.983089 0.616637 Se\n0.411983 0.688342 0.728413 Se\n0.411983 0.188342 0.771587 Se\n0.296033 0.016911 0.883363 Se\n0.122910 0.156381 0.972471 Se\n0.910971 0.616429 0.626465 Se\n0.203967 0.516912 0.116637 Se\n0.877090 0.343619 0.472471 Se\n0.877090 0.843619 0.027529 Se\n0.377090 0.656381 0.027529 Se\n0.589030 0.116429 0.373535 Se\n0.088017 0.188342 0.271587 Se\n0.203967 0.016911 0.383363 Se\n0.910971 0.116429 0.873535 Se\n0.296033 0.516912 0.616637 Se\n0.911983 0.811659 0.728413 Se\n0.622911 0.343619 0.972471 Se\n0.703967 0.983089 0.116637 Se\n0.397034 0.658911 0.391120 Cl\n0.897034 0.341089 0.108880 Cl\n0.897034 0.841090 0.391120 Cl\n0.102966 0.158911 0.608880 Cl\n0.397034 0.158911 0.108880 Cl\n0.602967 0.341089 0.608880 Cl\n0.102966 0.658911 0.891120 Cl\n0.602967 0.841090 0.891120 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Pd-Se",
"density": 4.471057385512949,
"density_atomic": 0.036610198965139354,
"volume": 1201.8508842821996,
"volume_molar": 16.449352721995176,
"formula_full": "Pd4 Se32 Cl8",
"formula_reduced": "Pd(Se4Cl)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 1.4152991607575758,
"spacegroup": 61
}
]
}