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{
"id": "jvasp-34347",
"created_at": "2022-09-04T14:37:17.253317Z",
"updated_at": "2022-09-04T14:37:17.253346Z",
"structure_string": "Ba2 Fe2 F8\n1.0\n4.142437 0.000000 -1.180606\n0.000000 5.803244 0.000000\n-0.046989 -0.000000 7.692794\nBa Fe F\n2 2 8\ndirect\n0.852405 0.969881 0.704809 Ba\n0.147595 0.469882 0.295190 Ba\n0.411417 0.505749 0.822833 Fe\n0.588584 0.005749 0.177166 Fe\n0.919712 0.508311 0.839422 F\n0.080288 0.008311 0.160577 F\n0.469116 0.842747 0.938232 F\n0.530884 0.342748 0.061767 F\n0.699898 0.212039 0.399794 F\n0.300103 0.712038 0.600205 F\n0.673220 0.733670 0.346440 F\n0.326780 0.233670 0.653559 F\n",
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{
"id": "jvasp-28901",
"created_at": "2022-09-04T14:37:17.264185Z",
"updated_at": "2022-09-04T14:37:17.264216Z",
"structure_string": "W4 Se6 S2\n1.0\n3.292208 -0.000001 -0.000000\n-1.646104 2.851141 -0.000013\n-0.000004 -0.000114 35.093000\nW Se S\n4 6 2\ndirect\n0.333316 0.666628 0.096600 W\n0.333337 0.666668 0.468764 W\n0.666666 0.333331 0.279409 W\n0.666684 0.333368 0.658149 W\n0.333332 0.666661 0.327721 Se\n0.333353 0.666706 0.706411 Se\n0.666662 0.333321 0.420448 Se\n0.666679 0.333354 0.517077 Se\n0.333340 0.666678 0.231102 Se\n0.333346 0.666692 0.609828 Se\n0.666649 0.333293 0.052682 S\n0.666655 0.333305 0.140557 S\n",
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"density": 6.4185421982893045,
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"volume": 329.40211363134085,
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"formula_full": "W4 Se6 S2",
"formula_reduced": "W2Se3S",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
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{
"id": "jvasp-12964",
"created_at": "2022-09-04T14:37:16.574776Z",
"updated_at": "2022-09-04T14:37:16.574798Z",
"structure_string": "Cd4 As6 Br2\n1.0\n6.299552 -0.018091 -0.846262\n-0.944463 6.228377 -0.846262\n-0.011316 -0.013124 8.116444\nCd As Br\n4 6 2\ndirect\n0.907334 0.607848 0.697577 Cd\n0.392152 0.092667 0.802422 Cd\n0.607847 0.907334 0.197578 Cd\n0.092666 0.392153 0.302423 Cd\n0.919218 0.821745 0.023535 As\n0.178255 0.080782 0.476465 As\n0.080782 0.178256 0.976465 As\n0.789680 0.210320 0.750000 As\n0.210319 0.789681 0.250000 As\n0.821745 0.919219 0.523535 As\n0.365034 0.634966 0.750000 Br\n0.634965 0.365035 0.250000 Br\n",
"nsites": 12,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Cd",
"density": 5.5267235952480815,
"density_atomic": 0.03771477137321253,
"volume": 318.17772090547993,
"volume_molar": 15.967591849906624,
"formula_full": "Cd4 As6 Br2",
"formula_reduced": "Cd2As3Br",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.5218081425,
"spacegroup": 15
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{
"id": "jvasp-9953",
"created_at": "2022-09-04T14:37:17.339053Z",
"updated_at": "2022-09-04T14:37:17.339084Z",
"structure_string": "Co4 O8\n1.0\n2.769779 0.000000 0.000000\n-1.384891 4.535004 -0.000000\n-0.000000 -0.000000 9.227363\nCo O\n4 8\ndirect\n0.865879 0.731759 0.074773 Co\n0.134121 0.268240 0.925227 Co\n0.865879 0.731759 0.425227 Co\n0.134121 0.268240 0.574772 Co\n0.235166 0.470330 0.391288 O\n0.764834 0.529669 0.608711 O\n0.764834 0.529669 0.891288 O\n0.235166 0.470330 0.108711 O\n0.944651 0.889300 0.250000 O\n0.055349 0.110699 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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"density": 5.211052032649787,
"density_atomic": 0.103533488490424,
"volume": 115.90452688271874,
"volume_molar": 5.816611463407803,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
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"spacegroup": 63
},
{
"id": "jvasp-56890",
"created_at": "2022-09-04T14:36:43.960037Z",
"updated_at": "2022-09-04T14:36:43.960054Z",
"structure_string": "Sr4 Br8\n1.0\n4.688560 -0.000000 0.000000\n-0.000000 7.770300 0.000000\n0.000000 0.000000 11.306242\nSr Br\n4 8\ndirect\n0.250000 0.138793 0.831977 Sr\n0.750000 0.861207 0.168023 Sr\n0.250000 0.361207 0.331977 Sr\n0.750000 0.638793 0.668023 Sr\n0.750000 0.617605 0.390138 Br\n0.250000 0.382395 0.609862 Br\n0.250000 0.615371 0.121687 Br\n0.250000 0.117605 0.109862 Br\n0.250000 0.884629 0.621687 Br\n0.750000 0.384629 0.878313 Br\n0.750000 0.882395 0.890138 Br\n0.750000 0.115371 0.378313 Br\n",
"nsites": 12,
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"elements": [
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"density": 3.9899034992471414,
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"volume": 411.90355631230784,
"volume_molar": 20.671176630477536,
"formula_full": "Sr4 Br8",
"formula_reduced": "SrBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-50120",
"created_at": "2022-09-04T14:36:42.761267Z",
"updated_at": "2022-09-04T14:36:42.761289Z",
"structure_string": "Nd4 Se4 O4\n1.0\n6.652141 3.007866 0.000000\n-6.652141 3.007866 0.000000\n0.000000 0.000000 6.008087\nNd Se O\n4 4 4\ndirect\n0.167258 0.832744 0.500000 Nd\n0.332744 0.667257 0.000000 Nd\n0.667257 0.332744 0.000000 Nd\n0.832744 0.167258 0.500000 Nd\n0.357898 0.357898 0.357246 Se\n0.857898 0.857898 0.142754 Se\n0.642103 0.642103 0.642755 Se\n0.142103 0.142103 0.857246 Se\n0.493598 0.993598 0.250000 O\n0.006403 0.506403 0.750000 O\n0.506403 0.006403 0.750000 O\n0.993598 0.493598 0.250000 O\n",
"nsites": 12,
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"elements": [
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"Se",
"O"
],
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"density": 6.608253076710345,
"density_atomic": 0.04991086618147556,
"volume": 240.42860639541064,
"volume_molar": 12.065790920364995,
"formula_full": "Nd4 Se4 O4",
"formula_reduced": "NdSeO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.7259627888888893,
"spacegroup": 64
},
{
"id": "jvasp-58075",
"created_at": "2022-09-04T14:36:49.384864Z",
"updated_at": "2022-09-04T14:36:49.384902Z",
"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n-3.899011 -0.000054 -0.001046\n-0.000072 -3.939350 -0.001011\n1.947103 1.966597 11.074481\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.662690 0.663965 0.325498 Y\n0.336971 0.338151 0.673856 Y\n0.998323 0.501063 0.999671 Mg\n0.907819 0.908957 0.815459 Mn\n0.091901 0.093161 0.183890 Mn\n0.795274 0.796440 0.590456 S\n0.204428 0.205662 0.408901 S\n0.396960 0.898154 0.793843 O\n0.602674 0.103972 0.205513 O\n0.907402 0.408728 0.814989 O\n0.091943 0.593399 0.184355 O\n0.999429 0.001057 -0.000331 O\n",
"nsites": 12,
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"elements": [
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"Mg",
"Mn",
"S",
"O"
],
"chemical_system": "Mg-Mn-O-S-Y",
"density": 4.453135197209114,
"density_atomic": 0.07055358941607291,
"volume": 170.08347979622795,
"volume_molar": 8.535555469029173,
"formula_full": "Y2 Mg1 Mn2 S2 O5",
"formula_reduced": "Y2MgMn2S2O5",
"formula_anonymous": "AB2C2D2E5",
"energy_above_hull": 2.779901827729885,
"spacegroup": 71
},
{
"id": "jvasp-59607",
"created_at": "2022-09-04T14:37:00.753469Z",
"updated_at": "2022-09-04T14:37:00.753496Z",
"structure_string": "Y4 Mn4 Ge4\n1.0\n4.084184 -0.000000 0.000000\n-0.000000 7.048659 0.000000\n0.000000 0.000000 7.969415\nY Mn Ge\n4 4 4\ndirect\n0.250000 0.524573 0.182562 Y\n0.749999 0.475427 0.817438 Y\n0.250000 0.024573 0.317438 Y\n0.749999 0.975427 0.682562 Y\n0.749999 0.367844 0.445040 Mn\n0.250000 0.132156 0.945040 Mn\n0.749999 0.867844 0.054961 Mn\n0.250000 0.632156 0.554961 Mn\n0.250000 0.274079 0.617044 Ge\n0.749999 0.225921 0.117044 Ge\n0.250000 0.774079 0.882957 Ge\n0.749999 0.725921 0.382956 Ge\n",
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],
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"density": 6.267530249179463,
"density_atomic": 0.05230497546872034,
"volume": 229.42368087288935,
"volume_molar": 11.51351416578216,
"formula_full": "Y4 Mn4 Ge4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-10994",
"created_at": "2022-09-04T14:37:00.364208Z",
"updated_at": "2022-09-04T14:37:00.364235Z",
"structure_string": "Ba2 Pd2 F8\n1.0\n5.601017 0.000000 -2.726712\n-1.327430 5.441445 -2.726712\n-0.046060 -0.058646 7.021349\nBa Pd F\n2 2 8\ndirect\n0.750000 0.750000 0.500001 Ba\n0.250000 0.250000 0.500000 Ba\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.967029 0.467028 0.256435 F\n0.710594 0.210593 0.743566 F\n0.032972 0.532972 0.743566 F\n0.210593 0.032972 0.743566 F\n0.289407 0.789407 0.256435 F\n0.467028 0.289407 0.256435 F\n0.789407 0.967029 0.256436 F\n0.532972 0.710594 0.743566 F\n",
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"volume": 212.20271142309332,
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"formula_full": "Ba2 Pd2 F8",
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{
"id": "jvasp-42155",
"created_at": "2022-09-04T14:36:44.867239Z",
"updated_at": "2022-09-04T14:36:44.867260Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000001 -2.036057 -2.036034\n0.010267 4.154855 -4.154837\n6.217621 0.027940 -2.063978\nLi V O F\n4 2 4 2\ndirect\n0.000618 0.485369 -0.001239 Li\n0.332745 0.181304 0.334561 Li\n0.666636 0.333331 0.666666 Li\n0.666642 0.833337 0.666663 Li\n0.992328 0.004777 0.015330 V\n0.341014 0.661886 0.318008 V\n0.504600 0.238286 0.990785 O\n0.499883 0.758644 0.000231 O\n0.828735 0.428378 0.342553 O\n0.833464 0.908022 0.333105 O\n0.163796 0.078659 0.672383 F\n0.169532 0.588008 0.660956 F\n",
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],
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"density": 3.6580461330922684,
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"volume": 105.15165494761273,
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"formula_full": "Li4 V2 O4 F2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 12
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{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
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],
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"volume": 185.82087123488094,
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{
"id": "jvasp-11413",
"created_at": "2022-09-04T14:36:42.577782Z",
"updated_at": "2022-09-04T14:36:42.577811Z",
"structure_string": "P8 Rh4\n1.0\n0.000000 5.813192 0.001639\n5.856811 0.000000 0.000000\n0.000000 -2.253577 -5.458296\nP Rh\n8 4\ndirect\n0.840001 0.120487 0.133559 P\n0.159998 0.620487 0.366441 P\n0.159998 0.879512 0.866441 P\n0.840001 0.379512 0.633560 P\n0.665800 0.622940 0.813253 P\n0.334199 0.122940 0.686748 P\n0.334199 0.377059 0.186748 P\n0.665800 0.877059 0.313252 P\n0.728188 0.501385 0.210767 Rh\n0.271812 0.001385 0.289233 Rh\n0.271812 0.498615 0.789233 Rh\n0.728187 0.998615 0.710768 Rh\n",
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"density": 5.892825822049836,
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"volume": 185.81569852266526,
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"formula_full": "P8 Rh4",
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"formula_anonymous": "AB2",
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"spacegroup": 14
}
]
}