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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=200",
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"results": [
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
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],
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"volume": 455.50845674060605,
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"formula_full": "K4 Zn2 Br8",
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"spacegroup": 4
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{
"id": "jvasp-108845",
"created_at": "2022-09-04T14:37:59.334478Z",
"updated_at": "2022-09-04T14:37:59.334502Z",
"structure_string": "K2 Na1 Ce1 I6\n1.0\n7.516473 -0.000000 4.339638\n2.505491 7.086598 4.339638\n-0.000000 -0.000000 8.679275\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747936 0.252064 0.252064 I\n0.252063 0.252064 0.747937 I\n0.252063 0.747937 0.747937 I\n0.252063 0.747937 0.252064 I\n0.747936 0.252064 0.747937 I\n0.747936 0.747937 0.252064 I\n",
"nsites": 10,
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],
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"density": 3.6016159973481057,
"density_atomic": 0.021630405037443234,
"volume": 462.3121935391194,
"volume_molar": 27.841091045569392,
"formula_full": "K2 Na1 Ce1 I6",
"formula_reduced": "K2NaCeI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-36913",
"created_at": "2022-09-04T14:37:56.802046Z",
"updated_at": "2022-09-04T14:37:56.802071Z",
"structure_string": "Rb2 Ca2 Cl6\n1.0\n6.491024 -0.053030 3.627302\n2.103767 6.140876 3.627302\n-0.074868 -0.053030 7.435395\nRb Ca Cl\n2 2 6\ndirect\n0.255764 0.255764 0.255764 Rb\n0.755764 0.755765 0.755763 Rb\n0.005706 0.005706 0.005706 Ca\n0.505706 0.505707 0.505706 Ca\n0.255639 0.821522 0.689867 Cl\n0.821521 0.689868 0.255639 Cl\n0.689867 0.255640 0.821521 Cl\n0.189867 0.321522 0.755639 Cl\n0.755639 0.189868 0.321522 Cl\n0.321522 0.755640 0.189867 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-Rb",
"density": 2.569519630290062,
"density_atomic": 0.0333628473937094,
"volume": 299.73460844009105,
"volume_molar": 18.05044002669712,
"formula_full": "Rb2 Ca2 Cl6",
"formula_reduced": "RbCaCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-21127",
"created_at": "2022-09-04T14:37:41.914960Z",
"updated_at": "2022-09-04T14:37:41.914978Z",
"structure_string": "K1 Rb2 Ti1 F6\n1.0\n5.489777 0.000000 3.169524\n1.829926 5.175812 3.169524\n-0.000000 0.000000 6.339049\nK Rb Ti F\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 K\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ti\n0.221292 0.778708 0.778708 F\n0.221292 0.778708 0.221290 F\n0.778709 0.221291 0.778708 F\n0.221292 0.221291 0.778708 F\n0.778709 0.221291 0.221290 F\n0.778710 0.778708 0.221290 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Ti",
"F"
],
"chemical_system": "F-K-Rb-Ti",
"density": 3.4285290466623857,
"density_atomic": 0.055519135456831833,
"volume": 180.11807852763425,
"volume_molar": 10.846964223141471,
"formula_full": "K1 Rb2 Ti1 F6",
"formula_reduced": "KRb2TiF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106873",
"created_at": "2022-09-04T14:37:51.917614Z",
"updated_at": "2022-09-04T14:37:51.917637Z",
"structure_string": "Zn1 Co1 F6\n1.0\n4.360627 0.109117 2.876143\n1.604344 4.056237 2.876143\n0.156261 0.109117 5.221385\nZn Co F\n1 1 6\ndirect\n0.499999 0.500001 0.499999 Zn\n0.000000 0.000000 0.000000 Co\n0.615018 0.919257 0.229085 F\n0.919256 0.229088 0.615017 F\n0.770913 0.384982 0.080743 F\n0.080743 0.770914 0.384980 F\n0.384981 0.080745 0.770912 F\n0.229086 0.615020 0.919254 F\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Co-F-Zn",
"density": 4.4566909642469295,
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"volume": 88.8014493037391,
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"formula_full": "Zn1 Co1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-14760",
"created_at": "2022-09-04T14:36:44.886754Z",
"updated_at": "2022-09-04T14:36:44.886772Z",
"structure_string": "Ca1 Tl3\n1.0\n4.840921 -0.000000 -0.000000\n0.000000 4.840921 -0.000000\n-0.000000 0.000000 4.840921\nCa Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Tl"
],
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"density": 9.56158382970505,
"density_atomic": 0.03525948829247649,
"volume": 113.44464125004053,
"volume_molar": 17.07948995188616,
"formula_full": "Ca1 Tl3",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-109471",
"created_at": "2022-09-04T14:38:18.915305Z",
"updated_at": "2022-09-04T14:38:18.915343Z",
"structure_string": "Na3 As1 Br6\n1.0\n6.656936 -0.000000 3.843384\n2.218979 6.276220 3.843384\n-0.000000 -0.000000 7.686768\nNa As Br\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 As\n0.756906 0.243094 0.243093 Br\n0.243094 0.243094 0.756906 Br\n0.243094 0.756906 0.756905 Br\n0.243094 0.756906 0.243094 Br\n0.756906 0.243094 0.756905 Br\n0.756906 0.756906 0.243093 Br\n",
"nsites": 10,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Na",
"density": 3.2228515221089618,
"density_atomic": 0.031137496115221375,
"volume": 321.1562022519711,
"volume_molar": 19.340478559083984,
"formula_full": "Na3 As1 Br6",
"formula_reduced": "Na3AsBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-39027",
"created_at": "2022-09-04T14:37:59.626740Z",
"updated_at": "2022-09-04T14:37:59.626764Z",
"structure_string": "Tm1 Lu1 Hg2\n1.0\n-0.000032 3.633741 3.633664\n3.633779 -0.000010 3.633642\n3.633751 3.633691 0.000018\nTm Lu Hg\n1 1 2\ndirect\n0.749999 0.750000 0.749998 Tm\n0.249999 0.249998 0.250001 Lu\n0.999998 0.000001 0.999997 Hg\n0.499999 0.499999 0.500003 Hg\n",
"nsites": 4,
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"elements": [
"Tm",
"Lu",
"Hg"
],
"chemical_system": "Hg-Lu-Tm",
"density": 12.893475776208192,
"density_atomic": 0.04168475865164223,
"volume": 95.9583341582431,
"volume_molar": 14.446864884901402,
"formula_full": "Tm1 Lu1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-9133",
"created_at": "2022-09-04T14:37:54.180397Z",
"updated_at": "2022-09-04T14:37:54.180420Z",
"structure_string": "Tl4 F12\n1.0\n4.892478 0.000000 0.000000\n-0.000000 5.953591 0.000000\n0.000000 0.000000 7.115523\nTl F\n4 12\ndirect\n0.961212 0.629133 0.750000 Tl\n0.461212 0.870867 0.250000 Tl\n0.538788 0.129133 0.750000 Tl\n0.038788 0.370867 0.250000 Tl\n0.340998 0.163999 0.432638 F\n0.840999 0.336001 0.567361 F\n0.159002 0.663999 0.067361 F\n0.659002 0.836001 0.932638 F\n0.628234 0.533047 0.250000 F\n0.128233 0.966952 0.750000 F\n0.871767 0.033048 0.250000 F\n0.371767 0.466952 0.750000 F\n0.340998 0.163999 0.067361 F\n0.840999 0.336001 0.932638 F\n0.159002 0.663999 0.432638 F\n0.659002 0.836001 0.567361 F\n",
"nsites": 16,
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"elements": [
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"density": 8.376532187696908,
"density_atomic": 0.07719786299127955,
"volume": 207.25962325935623,
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"formula_full": "Tl4 F12",
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},
{
"id": "jvasp-38211",
"created_at": "2022-09-04T14:37:52.099922Z",
"updated_at": "2022-09-04T14:37:52.099942Z",
"structure_string": "Rb3 Pb1\n1.0\n-0.000000 4.600931 4.600931\n4.600931 0.000000 4.600931\n4.600931 4.600931 0.000000\nRb Pb\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
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"volume": 194.79022368421752,
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},
{
"id": "jvasp-19693",
"created_at": "2022-09-04T14:38:28.006393Z",
"updated_at": "2022-09-04T14:38:28.006403Z",
"structure_string": "Ag2 F1\n1.0\n1.504144 -2.605254 -0.000000\n1.504144 2.605254 0.000000\n0.000000 0.000000 5.768739\nAg F\n2 1\ndirect\n0.333332 0.666665 0.692301 Ag\n0.666665 0.333332 0.307699 Ag\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-17609",
"created_at": "2022-09-04T14:38:29.438011Z",
"updated_at": "2022-09-04T14:38:29.438046Z",
"structure_string": "Ba2 Pb2\n1.0\n4.856968 0.000000 0.000000\n-0.000000 4.929766 -2.069719\n0.000000 0.005679 6.919372\nBa Pb\n2 2\ndirect\n0.750000 0.133310 0.266618 Ba\n0.250000 0.866692 0.733382 Ba\n0.750000 0.420526 0.841051 Pb\n0.250000 0.579475 0.158949 Pb\n",
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}