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{
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"results": [
{
"id": "jvasp-11550",
"created_at": "2022-09-04T14:37:19.759536Z",
"updated_at": "2022-09-04T14:37:19.759563Z",
"structure_string": "Ca4 Sn2 N4\n1.0\n5.118207 -0.002328 0.003337\n-2.556454 5.551934 -0.143010\n-0.005479 -2.694550 6.279328\nCa Sn N\n4 2 4\ndirect\n0.327816 0.666928 0.415651 Ca\n0.658762 0.328818 0.584014 Ca\n0.981924 0.969660 0.257673 Ca\n0.010131 0.026079 0.741997 Ca\n0.725282 0.299209 0.113554 Sn\n0.423931 0.696512 0.886106 Sn\n0.790067 0.646002 0.399472 N\n0.141933 0.349732 0.600191 N\n0.473393 0.015706 0.776946 N\n0.455556 -0.019973 0.222709 N\n",
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{
"id": "jvasp-11161",
"created_at": "2022-09-04T14:37:19.802430Z",
"updated_at": "2022-09-04T14:37:19.802456Z",
"structure_string": "K1 Rb2 Rh1 F6\n1.0\n5.471651 -0.000000 3.159059\n1.823884 5.158722 3.159059\n-0.000000 -0.000000 6.318118\nK Rb Rh F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Rh\n0.223350 0.776650 0.776651 F\n0.223350 0.776650 0.223351 F\n0.776650 0.223350 0.776650 F\n0.223350 0.223350 0.776650 F\n0.776650 0.223350 0.223350 F\n0.776649 0.776650 0.223351 F\n",
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"volume": 178.339788085873,
"volume_molar": 10.739873069616984,
"formula_full": "K1 Rb2 Rh1 F6",
"formula_reduced": "KRb2RhF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-34156",
"created_at": "2022-09-04T14:37:19.853811Z",
"updated_at": "2022-09-04T14:37:19.853839Z",
"structure_string": "Dy4 Co2 Si4\n1.0\n4.030274 0.000000 0.953502\n1.966478 5.207321 0.682420\n0.004840 -0.031743 8.973903\nDy Co Si\n4 2 4\ndirect\n0.186262 0.732914 0.894562 Dy\n0.813737 0.267087 0.105437 Dy\n0.998814 0.330647 0.671722 Dy\n0.001185 0.669353 0.328277 Dy\n0.726765 0.924150 0.622320 Co\n0.273234 0.075850 0.377680 Co\n0.493856 0.138895 0.873391 Si\n0.506143 0.861105 0.126610 Si\n0.346775 0.739388 0.567060 Si\n0.653224 0.260612 0.432940 Si\n",
"nsites": 10,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Dy-Si",
"density": 7.760606318644237,
"density_atomic": 0.05309590794740299,
"volume": 188.3384310878729,
"volume_molar": 11.342005425287306,
"formula_full": "Dy4 Co2 Si4",
"formula_reduced": "Dy2CoSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.48504422,
"spacegroup": 12
},
{
"id": "jvasp-34496",
"created_at": "2022-09-04T14:37:19.990792Z",
"updated_at": "2022-09-04T14:37:19.990806Z",
"structure_string": "Cr4 S6\n1.0\n5.223180 -0.083927 3.639550\n1.855118 4.883357 3.639550\n-0.123776 -0.083927 6.364951\nCr S\n4 6\ndirect\n0.328981 0.328980 0.328981 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.671019 0.671019 0.671019 Cr\n0.743129 0.409949 0.092101 S\n0.092101 0.743129 0.409949 S\n0.590051 0.907899 0.256871 S\n0.409949 0.092101 0.743129 S\n0.907899 0.256870 0.590051 S\n0.256871 0.590050 0.907899 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Cr-S",
"density": 3.9904744961784853,
"density_atomic": 0.060021817387629156,
"volume": 166.6060848410941,
"volume_molar": 10.03325294385571,
"formula_full": "Cr4 S6",
"formula_reduced": "Cr2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.101614960000001,
"spacegroup": 148
},
{
"id": "jvasp-11163",
"created_at": "2022-09-04T14:37:19.888730Z",
"updated_at": "2022-09-04T14:37:19.888762Z",
"structure_string": "Rb2 Na1 Rh1 F6\n1.0\n5.210392 -0.000000 3.008222\n1.736798 4.912405 3.008222\n-0.000000 -0.000000 6.016443\nRb Na Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750001 0.749999 Rb\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.235469 0.764532 0.764530 F\n0.235469 0.764532 0.235468 F\n0.764531 0.235469 0.764531 F\n0.235468 0.235469 0.764531 F\n0.764531 0.235469 0.235468 F\n0.764531 0.764532 0.235468 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.429938205827884,
"density_atomic": 0.06493750979050192,
"volume": 153.99420199914488,
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"formula_full": "Rb2 Na1 Rh1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-11164",
"created_at": "2022-09-04T14:37:19.921887Z",
"updated_at": "2022-09-04T14:37:19.921908Z",
"structure_string": "K2 Na1 Rh1 F6\n1.0\n5.130300 0.000000 2.961979\n1.710100 4.836893 2.961979\n0.000000 0.000000 5.923960\nK Na Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Rh\n0.237845 0.762155 0.762156 F\n0.237845 0.762155 0.237845 F\n0.762156 0.237844 0.762156 F\n0.237844 0.237844 0.762156 F\n0.762156 0.237844 0.237844 F\n0.762156 0.762155 0.237845 F\n",
"nsites": 10,
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"elements": [
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"Rh",
"F"
],
"chemical_system": "F-K-Na-Rh",
"density": 3.593082801304304,
"density_atomic": 0.0680265804885512,
"volume": 147.0013622349133,
"volume_molar": 8.852628952903961,
"formula_full": "K2 Na1 Rh1 F6",
"formula_reduced": "K2NaRhF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-34154",
"created_at": "2022-09-04T14:37:19.974536Z",
"updated_at": "2022-09-04T14:37:19.974565Z",
"structure_string": "Y4 Si4 Rh2\n1.0\n4.109402 -0.000000 0.977175\n1.990167 5.285932 0.759979\n-0.000336 -0.005941 9.130824\nY Si Rh\n4 4 2\ndirect\n0.998398 0.327799 0.675403 Y\n0.815023 0.261602 0.108353 Y\n0.001601 0.672201 0.324596 Y\n0.184977 0.738398 0.891646 Y\n0.641602 0.282687 0.434108 Si\n0.512898 0.853890 0.120314 Si\n0.358397 0.717313 0.565891 Si\n0.487102 0.146109 0.879685 Si\n0.273791 0.079845 0.372572 Rh\n0.726208 0.920154 0.627428 Rh\n",
"nsites": 10,
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"elements": [
"Y",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 5.640733645032986,
"density_atomic": 0.05041626867874206,
"volume": 198.34867319755625,
"volume_molar": 11.944836295549232,
"formula_full": "Y4 Si4 Rh2",
"formula_reduced": "Y2Si2Rh",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-46537",
"created_at": "2022-09-04T14:37:27.249447Z",
"updated_at": "2022-09-04T14:37:27.249478Z",
"structure_string": "Tl2 Co2 O6\n1.0\n2.370838 -4.601292 -0.000001\n3.566126 4.748902 0.100417\n-0.000000 -2.911439 4.279753\nTl Co O\n2 2 6\ndirect\n0.127132 0.381395 0.127132 Tl\n0.872869 0.618606 0.872868 Tl\n0.337698 0.013095 0.337698 Co\n0.662303 0.986906 0.662303 Co\n0.058440 0.205183 0.467882 O\n0.467883 0.205183 0.678862 O\n0.678862 0.205184 0.058440 O\n0.321139 0.794817 0.941560 O\n0.532118 0.794818 0.321139 O\n0.941561 0.794818 0.532118 O\n",
"nsites": 10,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Tl",
"density": 8.680658741829038,
"density_atomic": 0.08396029755499414,
"volume": 119.10391329246997,
"volume_molar": 7.1726053091408914,
"formula_full": "Tl2 Co2 O6",
"formula_reduced": "TlCoO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-12649",
"created_at": "2022-09-04T14:37:20.011881Z",
"updated_at": "2022-09-04T14:37:20.011912Z",
"structure_string": "Ba2 Mn1 Mo1 O6\n1.0\n5.004593 -0.000000 2.889403\n1.668198 4.718375 2.889403\n-0.000000 -0.000000 5.778805\nBa Mn Mo O\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mo\n0.260545 0.739455 0.739456 O\n0.260545 0.739455 0.260544 O\n0.739456 0.260544 0.739456 O\n0.260544 0.260544 0.739456 O\n0.739456 0.260544 0.260544 O\n0.739456 0.739455 0.260544 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.346405824451107,
"density_atomic": 0.07328257849509258,
"volume": 136.4580805609843,
"volume_molar": 8.217697689776672,
"formula_full": "Ba2 Mn1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-42693",
"created_at": "2022-09-04T14:37:07.827817Z",
"updated_at": "2022-09-04T14:37:07.827832Z",
"structure_string": "Li1 Ti1 V2 O6\n1.0\n-2.954347 0.001407 -0.002180\n-0.003202 -5.817491 0.060211\n1.473629 1.357501 6.046045\nLi Ti V O\n1 1 2 6\ndirect\n0.670368 0.836149 0.340163 Li\n0.351511 0.632131 0.703070 Ti\n0.989775 0.036475 0.979626 V\n0.659764 0.334137 0.319613 V\n0.499917 0.796537 -0.000151 O\n0.827479 0.415887 0.654997 O\n0.152271 0.097373 0.304567 O\n0.838481 0.869280 0.677047 O\n0.179312 0.568405 0.358723 O\n0.497190 0.251601 -0.005525 O\n",
"nsites": 10,
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"elements": [
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"V",
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],
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"density": 4.029334100414691,
"density_atomic": 0.09602859948755174,
"volume": 104.13564347875663,
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"formula_full": "Li1 Ti1 V2 O6",
"formula_reduced": "LiTiV2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 8
},
{
"id": "jvasp-30630",
"created_at": "2022-09-04T14:37:20.065105Z",
"updated_at": "2022-09-04T14:37:20.065134Z",
"structure_string": "Mg4 Cr2 N4\n1.0\n4.105987 0.000000 1.650171\n1.391026 4.617790 2.472205\n-0.128988 0.174104 6.254331\nMg Cr N\n4 2 4\ndirect\n0.674759 0.258554 0.391931 Mg\n0.325243 0.741445 0.608070 Mg\n0.021039 0.714482 0.243440 Mg\n0.978962 0.285517 0.756561 Mg\n0.361089 0.151161 0.126661 Cr\n0.638912 0.848838 0.873339 Cr\n0.178918 0.250968 0.391199 N\n0.821083 0.749032 0.608802 N\n0.487040 0.249561 0.776358 N\n0.512961 0.750438 0.223642 N\n",
"nsites": 10,
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"elements": [
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],
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"volume": 118.20102755344834,
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"formula_full": "Mg4 Cr2 N4",
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"spacegroup": 12
},
{
"id": "jvasp-12650",
"created_at": "2022-09-04T14:37:20.102390Z",
"updated_at": "2022-09-04T14:37:20.102405Z",
"structure_string": "Mn2 Ge2 O6\n1.0\n4.528363 -0.009546 3.320278\n1.677427 4.206234 3.320278\n-0.014116 -0.009546 5.615169\nMn Ge O\n2 2 6\ndirect\n0.366157 0.366156 0.366156 Mn\n0.633843 0.633843 0.633845 Mn\n0.156339 0.156338 0.156340 Ge\n0.843660 0.843659 0.843664 Ge\n0.044428 0.790778 0.439108 O\n0.790781 0.439105 0.044425 O\n0.439105 0.044426 0.790782 O\n0.955573 0.209219 0.560893 O\n0.560893 0.955573 0.209220 O\n0.209220 0.560891 0.955576 O\n",
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"volume": 107.33197922283766,
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"formula_full": "Mn2 Ge2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
}
]
}