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{
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"results": [
{
"id": "jvasp-119365",
"created_at": "2022-09-04T14:38:31.487438Z",
"updated_at": "2022-09-04T14:38:31.487470Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.957417 -0.003439 2.829592\n1.641393 4.677801 2.829592\n-0.004855 -0.003439 5.708112\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123708 0.123707 0.123707 Li\n0.876294 0.876292 0.876291 Li\n0.500001 -0.000000 0.499999 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.499999 Fe\n0.261444 0.261443 0.261443 O\n0.712252 0.261584 0.261584 O\n0.261585 0.261584 0.712251 O\n0.261585 0.712251 0.261584 O\n0.738417 0.287748 0.738415 O\n0.738416 0.738415 0.287748 O\n0.287749 0.738415 0.738415 O\n0.738557 0.738556 0.738556 O\n",
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"formula_full": "Li2 Mn3 Fe1 O8",
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{
"id": "jvasp-115547",
"created_at": "2022-09-04T14:38:28.885772Z",
"updated_at": "2022-09-04T14:38:28.885795Z",
"structure_string": "Ba1 In1 Br1\n1.0\n6.009163 0.000000 0.000000\n-3.004582 5.204088 -0.000000\n-0.000000 0.000000 3.880541\nBa In Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333334 0.000000 In\n0.333333 0.666667 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"volume": 121.35310493363927,
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},
{
"id": "jvasp-116505",
"created_at": "2022-09-04T14:38:31.868281Z",
"updated_at": "2022-09-04T14:38:31.868318Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.324244 -0.062264 -2.155412\n0.575558 5.729890 -2.740785\n-0.107856 0.005320 7.521670\nLi Mn Co O\n8 2 4 14\ndirect\n0.216982 0.437792 0.145327 Li\n0.931881 0.864617 0.296431 Li\n0.634559 0.273845 0.426021 Li\n0.360080 0.720982 0.563178 Li\n0.067683 0.143753 0.706676 Li\n0.786925 0.568211 0.854940 Li\n0.500375 0.990833 0.006185 Li\n0.430086 0.861663 0.292080 Li\n0.008567 0.995012 0.003276 Mn\n0.708494 0.437454 0.144998 Mn\n0.570251 0.141597 0.712295 Co\n0.286431 0.572498 0.858626 Co\n0.143184 0.282555 0.427099 Co\n0.855615 0.715674 0.569375 Co\n0.105745 0.721587 0.057040 O\n0.880427 0.273970 0.933183 O\n0.603396 0.692015 0.065118 O\n0.295896 0.143044 0.207878 O\n0.018686 0.563087 0.358304 O\n0.746080 0.996094 0.515812 O\n0.443657 0.414002 0.644719 O\n0.165158 0.846101 0.789547 O\n0.560454 0.563934 0.355701 O\n0.259319 0.022396 0.508938 O\n0.984092 0.442675 0.639064 O\n0.693320 0.867823 0.781525 O\n0.408608 0.298884 0.929438 O\n0.834035 0.147911 0.207219 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.12256177903955758,
"volume": 228.45621383288525,
"volume_molar": 4.913555275708193,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "jvasp-120462",
"created_at": "2022-09-04T14:38:38.729070Z",
"updated_at": "2022-09-04T14:38:38.729097Z",
"structure_string": "Tm2 Al20 Fe4\n1.0\n6.730589 -0.002427 0.000000\n-0.830900 6.679104 0.000000\n-0.000000 0.000000 8.949967\nTm Al Fe\n2 20 4\ndirect\n0.872759 0.127241 0.750000 Tm\n0.127241 0.872758 0.250000 Tm\n0.478055 0.217796 0.250000 Al\n0.521945 0.782202 0.750000 Al\n0.782203 0.521945 0.250000 Al\n0.217797 0.478054 0.750000 Al\n0.581817 0.861713 0.250000 Al\n0.418183 0.138286 0.750000 Al\n0.138286 0.418183 0.250000 Al\n0.861714 0.581816 0.750000 Al\n0.845348 0.154651 0.403096 Al\n0.154652 0.845348 0.596905 Al\n0.845348 0.154651 0.096904 Al\n0.227622 0.227622 -0.000000 Al\n0.772378 0.772377 -0.000000 Al\n0.772378 0.772377 0.500000 Al\n0.227622 0.227622 0.500000 Al\n0.626873 0.373127 0.954254 Al\n0.373127 0.626872 0.045747 Al\n0.373127 0.626872 0.454254 Al\n0.626873 0.373127 0.545747 Al\n0.154652 0.845348 0.903096 Al\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-Fe-Tm",
"density": 4.54376154426024,
"density_atomic": 0.06462493496112177,
"volume": 402.3214880702247,
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"formula_full": "Tm2 Al20 Fe4",
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"formula_anonymous": "AB2C10",
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"spacegroup": 63
},
{
"id": "jvasp-13028",
"created_at": "2022-09-04T14:36:48.007596Z",
"updated_at": "2022-09-04T14:36:48.007624Z",
"structure_string": "Pd2 Se12 Cl4\n1.0\n0.000000 4.345164 -0.058364\n8.582039 0.000000 0.000000\n0.000000 -2.349220 -12.729882\nPd Se Cl\n2 12 4\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.817437 0.620426 0.849209 Se\n0.979343 0.864781 0.644014 Se\n0.187617 0.768199 0.492727 Se\n0.812382 0.268199 0.007272 Se\n0.812382 0.231801 0.507272 Se\n0.187617 0.731801 0.992727 Se\n0.979343 0.635219 0.144014 Se\n0.182562 0.379574 0.150790 Se\n0.020656 0.364781 0.855985 Se\n0.817437 0.879574 0.349209 Se\n0.182562 0.120426 0.650790 Se\n0.020656 0.135219 0.355985 Se\n0.375172 0.466566 0.649684 Cl\n0.624827 0.533434 0.350315 Cl\n0.375172 0.033434 0.149684 Cl\n0.624827 0.966566 0.850315 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pd",
"Se",
"Cl"
],
"chemical_system": "Cl-Pd-Se",
"density": 4.54382112902742,
"density_atomic": 0.0378247687602703,
"volume": 475.87865279711946,
"volume_molar": 15.92115684346345,
"formula_full": "Pd2 Se12 Cl4",
"formula_reduced": "Pd(Se3Cl)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.3217748927777777,
"spacegroup": 14
},
{
"id": "jvasp-50343",
"created_at": "2022-09-04T14:35:46.062294Z",
"updated_at": "2022-09-04T14:35:46.062329Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.623679 3.623679 3.242119\n3.623679 -3.623679 3.242119\n3.623679 3.623679 -3.242119\nPr Si O\n2 2 8\ndirect\n0.875000 0.125000 0.750000 Pr\n0.125000 0.875000 0.250000 Pr\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.785101 0.359200 0.074099 O\n0.289001 0.214900 0.074099 O\n0.640800 0.214900 0.425901 O\n0.785101 0.711000 0.425901 O\n0.214899 0.289001 0.574099 O\n0.711000 0.785101 0.925901 O\n0.359200 0.785101 0.574099 O\n0.214899 0.640800 0.925901 O\n",
"nsites": 12,
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"elements": [
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"Si",
"O"
],
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"density": 4.543906554607139,
"density_atomic": 0.0704681491816836,
"volume": 170.28970023125135,
"volume_molar": 8.545904539756668,
"formula_full": "Pr2 Si2 O8",
"formula_reduced": "PrSiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1888537416666667,
"spacegroup": 141
},
{
"id": "jvasp-8659",
"created_at": "2022-09-04T14:37:06.194492Z",
"updated_at": "2022-09-04T14:37:06.194514Z",
"structure_string": "Rb2 Sn1 I6\n1.0\n7.066192 0.000000 4.079668\n2.355397 6.662069 4.079668\n0.000000 0.000000 8.159336\nRb Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Sn\n0.748742 0.251258 0.251259 I\n0.748742 0.748742 0.251259 I\n0.251258 0.251258 0.748742 I\n0.748742 0.251258 0.748742 I\n0.251259 0.748742 0.251259 I\n0.251259 0.748742 0.748742 I\n",
"nsites": 9,
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],
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"density": 4.543937613259944,
"density_atomic": 0.023431124497634223,
"volume": 384.104484652826,
"volume_molar": 25.70145859029531,
"formula_full": "Rb2 Sn1 I6",
"formula_reduced": "Rb2SnI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-119587",
"created_at": "2022-09-04T14:38:52.309324Z",
"updated_at": "2022-09-04T14:38:52.309360Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.068490 0.006132 2.002681\n1.418641 5.899288 1.961548\n-0.015215 0.017927 6.382244\nLi Mn Co O\n8 2 4 14\ndirect\n0.918598 0.227081 0.364698 Li\n0.212720 0.367199 0.924779 Li\n0.510094 0.500322 0.508732 Li\n0.648435 0.075924 0.782074 Li\n0.362911 0.921788 0.214318 Li\n0.060762 0.773757 0.645503 Li\n0.786803 0.630674 0.067417 Li\n0.849734 0.435761 0.712287 Li\n0.995801 0.003886 -0.000043 Mn\n0.284590 0.149259 0.570427 Mn\n0.430136 0.713620 0.855785 Co\n0.717094 0.853935 0.429972 Co\n0.572828 0.286599 0.140087 Co\n0.141302 0.568835 0.287162 Co\n0.113161 0.688810 0.975382 O\n0.886888 0.299368 0.042228 O\n0.188447 0.451740 0.590395 O\n0.452940 0.595838 0.164234 O\n0.598153 0.168431 0.456388 O\n0.307950 0.031667 0.884951 O\n0.029856 0.878820 0.310763 O\n0.729790 0.757147 0.740085 O\n0.985659 0.097425 0.687426 O\n0.259763 0.256399 0.261892 O\n0.529427 0.403458 0.840699 O\n0.688623 0.975238 0.114256 O\n0.406084 0.833392 0.541725 O\n0.831436 0.553633 0.386374 O\n",
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],
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"volume": 228.4444576116401,
"volume_molar": 4.913302427068394,
"formula_full": "Li8 Mn2 Co4 O14",
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{
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"created_at": "2022-09-04T14:38:08.944425Z",
"updated_at": "2022-09-04T14:38:08.944451Z",
"structure_string": "Sm2 I6\n1.0\n10.491673 -0.000000 -0.000000\n-5.245835 9.086055 0.000000\n0.000000 -0.000000 4.071569\nSm I\n2 6\ndirect\n0.333334 0.666668 0.750000 Sm\n0.666667 0.333333 0.249999 Sm\n0.204525 0.409052 0.249999 I\n0.590948 0.795475 0.249999 I\n0.204525 0.795475 0.249999 I\n0.795474 0.590949 0.750000 I\n0.409052 0.204526 0.750000 I\n0.795474 0.204526 0.750000 I\n",
"nsites": 8,
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"volume": 388.13419543767765,
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"formula_full": "Sm2 I6",
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},
{
"id": "jvasp-34350",
"created_at": "2022-09-04T14:37:12.783683Z",
"updated_at": "2022-09-04T14:37:12.783709Z",
"structure_string": "Rb1 Fe1 F3\n1.0\n4.169133 0.000000 -0.000000\n-0.000000 4.169133 -0.000000\n0.000000 0.000000 4.169133\nRb Fe F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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],
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"volume": 72.4664938740777,
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"formula_full": "Rb1 Fe1 F3",
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},
{
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"created_at": "2022-09-04T14:36:42.822130Z",
"updated_at": "2022-09-04T14:36:42.822151Z",
"structure_string": "Sm2 I6\n1.0\n10.491415 0.000000 0.000000\n-5.245708 9.085832 0.000000\n-0.000000 -0.000000 4.071583\nSm I\n2 6\ndirect\n0.333333 0.666667 0.749999 Sm\n0.666667 0.333333 0.250000 Sm\n0.204523 0.409046 0.250000 I\n0.590954 0.795477 0.250000 I\n0.204523 0.795477 0.250000 I\n0.795477 0.590953 0.749999 I\n0.409047 0.204523 0.749999 I\n0.795477 0.204523 0.749999 I\n",
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],
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"volume": 388.11645959801103,
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"formula_full": "Sm2 I6",
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"spacegroup": 194
},
{
"id": "jvasp-112516",
"created_at": "2022-09-04T14:38:40.849089Z",
"updated_at": "2022-09-04T14:38:40.849111Z",
"structure_string": "Dy2 Br6 O12\n1.0\n6.238788 -0.000000 0.000000\n-0.000000 4.965534 1.303851\n0.000000 -1.304994 11.409840\nDy Br O\n2 6 12\ndirect\n0.613568 0.500000 0.750000 Dy\n0.386433 0.500000 0.250000 Dy\n0.044525 0.000001 0.750000 Br\n0.955475 0.000000 0.250000 Br\n0.200366 0.706601 0.527473 Br\n0.799634 0.293399 0.472527 Br\n0.200366 0.293400 0.972527 Br\n0.799634 0.706600 0.027473 Br\n0.646109 0.244684 0.347166 O\n0.353891 0.755316 0.652833 O\n0.380531 0.306919 0.087637 O\n0.619469 0.693081 0.912363 O\n0.380531 0.693081 0.412363 O\n0.126456 0.209986 0.319192 O\n0.126456 0.790014 0.180807 O\n0.873544 0.209986 0.819192 O\n0.353891 0.244684 0.847166 O\n0.873544 0.790014 0.680807 O\n0.619469 0.306919 0.587637 O\n0.646109 0.755316 0.152834 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Dy-O",
"density": 4.544577181864597,
"density_atomic": 0.05493300292273383,
"volume": 364.079859754455,
"volume_molar": 10.962700816611935,
"formula_full": "Dy2 Br6 O12",
"formula_reduced": "Dy(BrO2)3",
"formula_anonymous": "AB3C6",
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"spacegroup": 13
}
]
}