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{
"id": "jvasp-45285",
"created_at": "2022-09-04T14:38:11.083120Z",
"updated_at": "2022-09-04T14:38:11.083147Z",
"structure_string": "Ba3 Ti3 B2 O12\n1.0\n4.427434 -7.668541 -0.000000\n4.427434 7.668541 -0.000000\n0.000000 0.000000 3.846216\nBa Ti B O\n3 3 2 12\ndirect\n0.595967 0.595967 0.500001 Ba\n-0.000000 0.404032 0.500001 Ba\n0.404032 -0.000000 0.500001 Ba\n0.235065 0.235065 0.000000 Ti\n-0.000000 0.764934 0.000000 Ti\n0.764934 -0.000000 0.000000 Ti\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.185379 -0.000000 0.000000 O\n0.263971 0.263971 0.500001 O\n-0.000000 0.736029 0.500001 O\n0.736029 -0.000000 0.500001 O\n0.185213 0.680008 0.000000 O\n0.814786 0.494794 0.000000 O\n0.505205 0.319991 0.000000 O\n0.680008 0.185213 0.000000 O\n-0.000000 0.185379 0.000000 O\n0.494794 0.814786 0.000000 O\n0.319991 0.505205 0.000000 O\n0.814621 0.814621 0.000000 O\n",
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{
"id": "jvasp-77419",
"created_at": "2022-09-04T14:38:11.080482Z",
"updated_at": "2022-09-04T14:38:11.080510Z",
"structure_string": "Sr2 Li1 Mg1\n1.0\n-11.753085 0.000001 -6.785648\n-7.724919 0.293945 -0.191343\n-6.631235 3.387350 -2.085659\nSr Li Mg\n2 1 1\ndirect\n0.760949 0.000000 -0.000000 Sr\n0.239052 0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 -0.000000 Mg\n",
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"formula_full": "Sr2 Li1 Mg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-46372",
"created_at": "2022-09-04T14:38:11.074889Z",
"updated_at": "2022-09-04T14:38:11.074916Z",
"structure_string": "Tm6 W1 O12\n1.0\n4.829362 2.788234 3.063364\n-4.829362 2.788234 3.063364\n0.000000 -5.576468 3.063364\nTm W O\n6 1 12\ndirect\n0.388664 0.856219 0.682486 Tm\n0.317513 0.611334 0.143779 Tm\n0.143779 0.317513 0.611335 Tm\n0.856219 0.682485 0.388665 Tm\n0.682485 0.388664 0.856221 Tm\n0.611334 0.143779 0.317514 Tm\n0.000000 0.000000 0.000000 W\n0.822710 0.411064 0.570446 O\n0.429553 0.177288 0.588935 O\n0.920828 0.700292 0.035197 O\n0.588935 0.429553 0.177289 O\n0.411064 0.570445 0.822711 O\n0.177288 0.588935 0.429554 O\n0.570445 0.822710 0.411065 O\n0.700292 0.035197 0.920829 O\n0.299707 0.964802 0.079171 O\n0.035197 0.920828 0.700293 O\n0.079170 0.299707 0.964802 O\n0.964802 0.079170 0.299707 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Tm-W",
"density": 9.322222290488344,
"density_atomic": 0.07676880264283903,
"volume": 247.49637021689716,
"volume_molar": 7.844515679132771,
"formula_full": "Tm6 W1 O12",
"formula_reduced": "Tm6WO12",
"formula_anonymous": "AB6C12",
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"spacegroup": 148
},
{
"id": "jvasp-1360",
"created_at": "2022-09-04T14:38:11.065510Z",
"updated_at": "2022-09-04T14:38:11.065531Z",
"structure_string": "Li2 O1\n1.0\n2.870313 0.099003 1.499521\n0.951634 2.709777 1.499521\n0.134715 0.099003 3.235601\nLi O\n2 1\ndirect\n0.749991 0.749993 0.749995 Li\n0.250005 0.250006 0.250007 Li\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Li-O",
"density": 2.063244555692328,
"density_atomic": 0.1247446485871819,
"volume": 24.04912783014777,
"volume_molar": 4.827574431612774,
"formula_full": "Li2 O1",
"formula_reduced": "Li2O",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.486988292801283,
"density_atomic": 0.06319147515913326,
"volume": 506.39742021238357,
"volume_molar": 9.529989203187009,
"formula_full": "Zn4 Sb4 As4 O20",
"formula_reduced": "ZnSbAsO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-44357",
"created_at": "2022-09-04T14:38:11.062283Z",
"updated_at": "2022-09-04T14:38:11.062307Z",
"structure_string": "Li2 Ti1 Fe1 O4\n1.0\n0.000000 5.135924 -0.108870\n2.933732 0.000000 0.000000\n0.000000 -1.605011 -4.496648\nLi Ti Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Fe\n0.731791 0.000000 0.234265 O\n0.735652 0.500000 0.739155 O\n0.268209 0.000000 0.765736 O\n0.264347 0.500000 0.260846 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
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"density_atomic": 0.11718943790243588,
"volume": 68.26553777534343,
"volume_molar": 5.138808469252693,
"formula_full": "Li2 Ti1 Fe1 O4",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.3669634791666665,
"spacegroup": 10
},
{
"id": "jvasp-11119",
"created_at": "2022-09-04T14:38:11.057966Z",
"updated_at": "2022-09-04T14:38:11.057991Z",
"structure_string": "Zn2 Sn2 O6\n1.0\n4.696533 -0.007380 3.109257\n1.666651 4.390872 3.109257\n-0.010713 -0.007380 5.632477\nZn Sn O\n2 2 6\ndirect\n0.282348 0.282348 0.282348 Zn\n0.782348 0.782347 0.782349 Zn\n0.002275 0.002275 0.002275 Sn\n0.502274 0.502274 0.502276 Sn\n0.606861 0.213447 0.893670 O\n0.213447 0.893668 0.606862 O\n0.893668 0.606860 0.213449 O\n0.393668 0.713447 0.106862 O\n0.106861 0.393668 0.713448 O\n0.713447 0.106861 0.393670 O\n",
"nsites": 10,
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"elements": [
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"Sn",
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],
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"density": 6.620539430085737,
"density_atomic": 0.08588295130409261,
"volume": 116.43754491612897,
"volume_molar": 7.012032852337511,
"formula_full": "Zn2 Sn2 O6",
"formula_reduced": "ZnSnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-9380",
"created_at": "2022-09-04T14:38:11.055719Z",
"updated_at": "2022-09-04T14:38:11.055749Z",
"structure_string": "K4 Ag4 O4\n1.0\n5.078341 0.000000 1.974739\n2.539170 6.975382 0.987370\n0.011159 0.000000 7.488531\nK Ag O\n4 4 4\ndirect\n0.500000 0.320439 0.679561 K\n0.500000 0.679561 0.320439 K\n0.179561 0.320439 0.320439 K\n0.820439 0.679561 0.679561 K\n0.850188 0.000000 0.299625 Ag\n0.850188 0.299625 0.000000 Ag\n0.149812 0.000000 0.700375 Ag\n0.149812 0.700375 0.000000 Ag\n0.704391 0.295609 0.295609 O\n0.000000 0.295609 0.704390 O\n0.000000 0.704390 0.295609 O\n0.295609 0.704390 0.704391 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.08292183438724,
"density_atomic": 0.04526332810837316,
"volume": 265.11528209478143,
"volume_molar": 13.304679553349013,
"formula_full": "K4 Ag4 O4",
"formula_reduced": "KAgO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0439562533333334,
"spacegroup": 139
},
{
"id": "jvasp-12480",
"created_at": "2022-09-04T14:38:11.053355Z",
"updated_at": "2022-09-04T14:38:11.053378Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n7.565556 0.000000 -3.796652\n-1.905289 7.321716 -3.796652\n-0.041312 -0.053439 9.353913\nRb Pb Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750001 0.750000 0.500001 Rb\n0.336743 0.163257 0.000000 Pb\n0.163257 0.663257 0.000000 Pb\n0.663257 0.836744 0.000001 Pb\n0.836744 0.336743 0.000001 Pb\n0.208721 0.708721 0.724519 Br\n0.484203 0.984204 0.275482 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.791279 0.291279 0.275481 Br\n0.984204 0.791279 0.275482 Br\n0.291279 0.484203 0.275481 Br\n0.015797 0.208721 0.724519 Br\n0.515797 0.015797 0.724519 Br\n0.708722 0.515797 0.724520 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Pb-Rb",
"density": 5.799089768936765,
"density_atomic": 0.031063739028242724,
"volume": 515.0699980273791,
"volume_molar": 19.386400183586247,
"formula_full": "Rb2 Pb4 Br10",
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"spacegroup": 140
},
{
"id": "jvasp-44729",
"created_at": "2022-09-04T14:38:11.053174Z",
"updated_at": "2022-09-04T14:38:11.053203Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.843498 0.002352 -0.002947\n-1.596385 5.443208 0.018581\n-0.864133 -1.913433 5.985037\nLi Fe Si O\n6 2 2 10\ndirect\n0.686252 0.400091 0.392465 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.313748 0.599910 0.607535 Li\n0.106761 0.200388 0.195170 Li\n0.893239 0.799612 0.804829 Li\n0.704615 0.901273 0.401647 Fe\n0.295386 0.098727 0.598353 Fe\n0.901833 0.306613 0.805617 Si\n0.098167 0.693387 0.194383 Si\n0.994617 0.248210 0.530181 O\n0.829746 0.840038 0.124673 O\n0.834691 0.369614 0.085626 O\n0.617029 0.984850 0.703347 O\n0.616664 0.420612 0.701755 O\n0.382972 0.015151 0.296653 O\n0.383336 0.579389 0.298245 O\n0.170254 0.159962 0.875327 O\n0.165310 0.630386 0.914374 O\n0.005383 0.751790 0.469819 O\n",
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],
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"volume": 157.9622893678601,
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"formula_full": "Li6 Fe2 Si2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-43419",
"created_at": "2022-09-04T14:38:11.046369Z",
"updated_at": "2022-09-04T14:38:11.046378Z",
"structure_string": "Li4 Sb1 Te3 O12\n1.0\n0.000000 5.050456 0.048943\n9.193612 0.000000 0.000000\n0.000000 -0.429635 -5.180252\nLi Sb Te O\n4 1 3 12\ndirect\n0.000000 0.317490 0.000000 Li\n0.500000 0.142536 0.000000 Li\n-0.000000 0.673670 0.500000 Li\n0.500000 0.843936 0.500000 Li\n0.000000 0.895799 0.000000 Sb\n0.500000 0.594670 0.000000 Te\n-0.000000 0.086201 0.500000 Te\n0.500000 0.398365 0.500000 Te\n0.778932 0.058148 0.792442 O\n0.284479 0.556116 0.650575 O\n0.212116 0.924156 0.691232 O\n0.210182 0.224784 0.701398 O\n0.789818 0.224784 0.298603 O\n0.284859 0.437203 0.147144 O\n0.715520 0.556116 0.349425 O\n0.221068 0.058148 0.207559 O\n0.715141 0.437203 0.852856 O\n0.233623 0.752718 0.191589 O\n0.787884 0.924156 0.308768 O\n0.766377 0.752718 0.808411 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08321690131805422,
"volume": 240.33579336918814,
"volume_molar": 7.236679886677627,
"formula_full": "Li4 Sb1 Te3 O12",
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"spacegroup": 3
},
{
"id": "jvasp-30193",
"created_at": "2022-09-04T14:38:11.044038Z",
"updated_at": "2022-09-04T14:38:11.044059Z",
"structure_string": "Sm2 I2 O2\n1.0\n4.005928 0.000000 0.000000\n-2.002965 1.156412 10.818148\n2.002965 -3.469236 0.000000\nSm I O\n2 2 2\ndirect\n0.211349 0.634048 0.211350 Sm\n0.788650 0.365953 0.788652 Sm\n0.612655 0.837965 0.612656 I\n0.387345 0.162035 0.387346 I\n0.139571 0.418713 0.139571 O\n0.860429 0.581287 0.860431 O\n",
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"elements": [
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],
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"volume": 150.34531601966995,
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"formula_full": "Sm2 I2 O2",
"formula_reduced": "SmIO",
"formula_anonymous": "ABC",
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"spacegroup": 166
}
]
}