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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4046",
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"results": [
{
"id": "jvasp-59285",
"created_at": "2022-09-04T14:38:02.279648Z",
"updated_at": "2022-09-04T14:38:02.279669Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.362356 -0.000000 0.000000\n-0.000000 8.773154 0.000000\n0.000000 0.000000 9.342601\nMg Si O\n8 8 24\ndirect\n0.250000 0.904301 0.000000 Mg\n0.750001 0.595699 0.500000 Mg\n0.750001 0.095699 0.000000 Mg\n0.250000 0.404301 0.500000 Mg\n0.750001 0.736915 0.000000 Mg\n0.250000 0.763084 0.500000 Mg\n0.250000 0.263085 0.000000 Mg\n0.750001 0.236915 0.500000 Mg\n0.933683 0.408399 0.207776 Si\n0.433682 0.091601 0.292224 Si\n0.066318 0.091601 0.707776 Si\n0.566318 0.408399 0.792224 Si\n0.566318 0.908398 0.707776 Si\n0.433682 0.591601 0.207776 Si\n0.933683 0.908398 0.292224 Si\n0.066318 0.591601 0.792224 Si\n0.069851 0.750730 0.877399 O\n0.578605 0.406002 0.617804 O\n0.078604 0.093998 0.882196 O\n0.078604 0.593998 0.617804 O\n0.578605 0.906001 0.882196 O\n0.421396 0.593998 0.382196 O\n0.921397 0.906001 0.117804 O\n0.930149 0.749269 0.377399 O\n0.430149 0.750730 0.122601 O\n0.569852 0.749269 0.622601 O\n0.069851 0.250730 0.622601 O\n0.288411 0.973779 0.650088 O\n0.430149 0.250730 0.377399 O\n0.930149 0.249270 0.122601 O\n0.711589 0.026220 0.349911 O\n0.211589 0.473779 0.150088 O\n0.788412 0.026220 0.650088 O\n0.288411 0.473779 0.849911 O\n0.421396 0.093998 0.117804 O\n0.788412 0.526220 0.849911 O\n0.211589 0.973779 0.349911 O\n0.711589 0.526220 0.150088 O\n0.569852 0.249270 0.877399 O\n0.921397 0.406002 0.382196 O\n",
"nsites": 40,
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"elements": [
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"O"
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"density": 3.03420358737088,
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"volume": 439.5205618740473,
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"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
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"spacegroup": 60
},
{
"id": "jvasp-31940",
"created_at": "2022-09-04T14:37:31.208871Z",
"updated_at": "2022-09-04T14:37:31.208904Z",
"structure_string": "Re1 H8 N2 Cl6\n1.0\n4.919163 4.919163 -0.000000\n-0.000000 4.919163 4.919163\n4.919163 -0.000000 4.919163\nRe H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.310846 0.067461 0.310846 H\n0.310846 0.310846 0.067461 H\n0.067461 0.310846 0.310846 H\n0.310846 0.310846 0.310846 H\n0.689153 0.932539 0.689153 H\n0.689153 0.689153 0.932539 H\n0.932539 0.689153 0.689153 H\n0.689153 0.689153 0.689153 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.758221 0.758221 0.241778 Cl\n0.241778 0.758221 0.758221 Cl\n0.241778 0.241778 0.758221 Cl\n0.241778 0.758221 0.241778 Cl\n0.758221 0.241778 0.241778 Cl\n0.758221 0.241778 0.758221 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Re",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Re",
"density": 3.0341471213523747,
"density_atomic": 0.07140773952905839,
"volume": 238.06943213882417,
"volume_molar": 8.43345665290157,
"formula_full": "Re1 H8 N2 Cl6",
"formula_reduced": "ReH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.7945117002941178,
"spacegroup": 225
},
{
"id": "jvasp-114015",
"created_at": "2022-09-04T14:38:51.952730Z",
"updated_at": "2022-09-04T14:38:51.952755Z",
"structure_string": "B1 O1\n1.0\n2.586941 -0.000000 -0.000000\n-1.293470 2.240356 0.000000\n0.000000 -0.000000 2.531807\nB O\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.333334 0.666668 0.000000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 3.0340185806400033,
"density_atomic": 0.136299995280814,
"volume": 14.673514814725209,
"volume_molar": 4.418298582911027,
"formula_full": "B1 O1",
"formula_reduced": "BO",
"formula_anonymous": "AB",
"energy_above_hull": 1.9065880416666665,
"spacegroup": 187
},
{
"id": "jvasp-103229",
"created_at": "2022-09-04T14:38:40.002952Z",
"updated_at": "2022-09-04T14:38:40.002981Z",
"structure_string": "Ba1 Sr3\n1.0\n5.506487 -0.058146 -4.801855\n-1.176363 5.379679 -4.801855\n0.047313 0.058146 7.305954\nBa Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.499999 Sr\n0.250000 0.750000 0.499999 Sr\n0.500000 0.500000 -0.000000 Sr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Sr"
],
"chemical_system": "Ba-Sr",
"density": 3.0339941318005024,
"density_atomic": 0.01826260196661134,
"volume": 219.02684005888167,
"volume_molar": 32.9752615263148,
"formula_full": "Ba1 Sr3",
"formula_reduced": "BaSr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.039255909090909,
"spacegroup": 139
},
{
"id": "jvasp-64916",
"created_at": "2022-09-04T14:35:58.332890Z",
"updated_at": "2022-09-04T14:35:58.332919Z",
"structure_string": "Li4 Be1 Tc1\n1.0\n0.000000 3.328821 3.328821\n3.328821 0.000000 3.328821\n3.328821 3.328821 0.000000\nLi Be Tc\n4 1 1\ndirect\n0.375201 0.375201 0.375201 Li\n0.375201 0.874397 0.375201 Li\n0.375201 0.375201 0.874397 Li\n0.874397 0.375201 0.375201 Li\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Be",
"Tc"
],
"chemical_system": "Be-Li-Tc",
"density": 3.0336182157974156,
"density_atomic": 0.08132984171021594,
"volume": 73.77365889114147,
"volume_molar": 7.404589303711325,
"formula_full": "Li4 Be1 Tc1",
"formula_reduced": "Li4BeTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.9489379333333336,
"spacegroup": 216
},
{
"id": "jvasp-48617",
"created_at": "2022-09-04T14:36:48.784486Z",
"updated_at": "2022-09-04T14:36:48.784503Z",
"structure_string": "Li6 Mn2 F10\n1.0\n5.049349 0.116840 0.027942\n-2.159727 5.152979 -0.030903\n-2.382490 -2.032924 7.109661\nLi Mn F\n6 2 10\ndirect\n0.682733 0.455785 0.908867 Li\n0.330645 0.973414 0.697873 Li\n0.939060 0.564113 0.297480 Li\n0.060940 0.435888 0.702520 Li\n0.669355 0.026588 0.302128 Li\n0.317267 0.544216 0.091133 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500000 Mn\n0.252032 0.249822 0.860912 F\n0.365893 0.737997 0.331365 F\n0.119803 0.701719 0.926539 F\n0.446274 0.252274 0.239425 F\n0.954899 0.716199 0.537676 F\n0.634108 0.262004 0.668635 F\n0.747968 0.750179 0.139088 F\n0.045101 0.283802 0.462324 F\n0.880197 0.298282 0.073461 F\n0.553726 0.747727 0.760575 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.033529035320146,
"density_atomic": 0.09628820048445438,
"volume": 186.93879322114944,
"volume_molar": 6.254287368234977,
"formula_full": "Li6 Mn2 F10",
"formula_reduced": "Li3MnF5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.4160654059865899,
"spacegroup": 2
},
{
"id": "jvasp-43979",
"created_at": "2022-09-04T14:36:03.723187Z",
"updated_at": "2022-09-04T14:36:03.723215Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.192518 -0.002047 -0.002628\n0.003446 5.179618 0.031453\n0.009092 1.195983 9.596041\nLi Mn F\n4 2 8\ndirect\n0.000787 0.265815 0.077999 Li\n0.000924 0.230697 0.423040 Li\n0.999849 0.730720 0.923053 Li\n0.999934 0.765827 0.578009 Li\n0.500045 0.248271 0.750524 Mn\n0.500730 0.748260 0.250528 Mn\n0.500795 0.106229 0.131204 F\n0.000074 0.119292 0.621503 F\n0.500934 0.390291 0.369851 F\n0.000703 0.619257 0.121511 F\n0.000035 0.377261 0.879552 F\n0.499924 0.606265 0.631223 F\n0.000725 0.877257 0.379546 F\n0.499841 0.890289 0.869848 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0331490570621162,
"density_atomic": 0.08829440258639186,
"volume": 158.5604476603335,
"volume_molar": 6.820523819851007,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4195654816256154,
"spacegroup": 65
},
{
"id": "jvasp-9290",
"created_at": "2022-09-04T14:37:28.779308Z",
"updated_at": "2022-09-04T14:37:28.779318Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.045832 -0.000000 -3.174139\n-1.666463 5.811626 -3.174139\n0.395010 0.524197 8.097248\nCa Mn S\n2 4 8\ndirect\n0.375000 0.625001 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.775113 0.793136 0.550226 S\n0.742910 0.224888 0.949774 S\n0.206865 0.224888 0.949775 S\n0.224887 0.206865 0.449774 S\n0.224887 0.742911 0.449775 S\n0.257090 0.775113 0.050226 S\n0.775113 0.257090 0.550226 S\n0.793135 0.775113 0.050226 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 3.033143156404366,
"density_atomic": 0.04595817029823001,
"volume": 304.6248340426029,
"volume_molar": 13.103525925687105,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.411039271822659,
"spacegroup": 141
},
{
"id": "jvasp-13169",
"created_at": "2022-09-04T14:37:39.848317Z",
"updated_at": "2022-09-04T14:37:39.848342Z",
"structure_string": "Na6 Co2 O6\n1.0\n-5.724454 0.005735 -0.002896\n0.468110 5.866527 -0.004546\n-0.086235 -2.728262 -5.734391\nNa Co O\n6 2 6\ndirect\n0.563334 0.257434 0.257093 Na\n0.436666 0.742566 0.742909 Na\n0.058984 0.228276 0.443287 Na\n0.941017 0.771725 0.556714 Na\n0.855816 0.764527 0.020084 Na\n0.144185 0.235474 0.979918 Na\n0.361515 0.806733 0.307661 Co\n0.638485 0.193268 0.692340 Co\n0.255586 0.528449 0.346761 O\n0.744414 0.471551 0.653240 O\n0.244810 0.904584 0.097561 O\n0.755190 0.095416 0.902440 O\n0.306680 0.076916 0.625459 O\n0.693320 0.923083 0.374542 O\n",
"nsites": 14,
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"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.0321060973664515,
"density_atomic": 0.07266508092557236,
"volume": 192.66475481310732,
"volume_molar": 8.287530521252998,
"formula_full": "Na6 Co2 O6",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1639997714285717,
"spacegroup": 2
},
{
"id": "jvasp-52200",
"created_at": "2022-09-04T14:38:34.273640Z",
"updated_at": "2022-09-04T14:38:34.273664Z",
"structure_string": "Li6 Cu2 F8\n1.0\n5.089990 0.000000 0.000000\n0.000000 5.476952 0.000000\n0.000000 0.000000 6.300765\nLi Cu F\n6 2 8\ndirect\n0.504804 0.824873 0.000000 Li\n0.504345 0.336813 0.249100 Li\n0.004345 0.663186 0.250900 Li\n0.004804 0.175126 0.500000 Li\n0.004345 0.663186 0.749101 Li\n0.504345 0.336813 0.750900 Li\n-0.000647 0.157863 0.000000 Cu\n0.499353 0.842136 0.500000 Cu\n0.138299 0.798561 0.000000 F\n0.588043 0.159457 0.000000 F\n0.638039 0.653245 0.230830 F\n0.138039 0.346755 0.269171 F\n0.088043 0.840543 0.500000 F\n0.638299 0.201439 0.500000 F\n0.138039 0.346755 0.730830 F\n0.638039 0.653245 0.769171 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.0320270454601808,
"density_atomic": 0.09109002824727311,
"volume": 175.65040112367052,
"volume_molar": 6.611196500732538,
"formula_full": "Li6 Cu2 F8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 31
},
{
"id": "jvasp-117619",
"created_at": "2022-09-04T14:38:36.198582Z",
"updated_at": "2022-09-04T14:38:36.198617Z",
"structure_string": "Ba1 Se2\n1.0\n5.273159 0.000000 0.000000\n0.000000 5.155720 0.000000\n0.000000 0.000000 5.947697\nBa Se\n1 2\ndirect\n0.466645 0.000000 0.000000 Ba\n-0.033322 0.000000 0.703175 Se\n-0.033322 0.000000 0.296825 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.0319746449455462,
"density_atomic": 0.018552918165728714,
"volume": 161.6996298480772,
"volume_molar": 32.45926439283394,
"formula_full": "Ba1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-67607",
"created_at": "2022-09-04T14:36:03.555252Z",
"updated_at": "2022-09-04T14:36:03.555270Z",
"structure_string": "Na1 Be1 Ge1\n1.0\n-1.658285 1.658285 5.210245\n1.658285 -1.658285 5.210245\n1.658285 1.658285 -5.210245\nNa Be Ge\n1 1 1\ndirect\n0.669469 0.669469 0.000000 Na\n0.945660 0.945660 0.000000 Be\n0.384870 0.384870 0.000000 Ge\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.0319249394230585,
"density_atomic": 0.05234615335988965,
"volume": 57.3108014140874,
"volume_molar": 11.504457106134712,
"formula_full": "Na1 Be1 Ge1",
"formula_reduced": "NaBeGe",
"formula_anonymous": "ABC",
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"spacegroup": 107
}
]
}