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{
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"results": [
{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
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"elements": [
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"density_atomic": 0.07543372936439384,
"volume": 291.6467233606565,
"volume_molar": 7.983352819412062,
"formula_full": "Ba2 Zn2 P4 O14",
"formula_reduced": "BaZnP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 2
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{
"id": "jvasp-43197",
"created_at": "2022-09-04T14:37:02.992721Z",
"updated_at": "2022-09-04T14:37:02.992744Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.753094 -0.026098 -0.018454\n2.853946 4.995375 -0.018454\n2.853946 1.647727 4.715835\nLi Mn Cr O\n2 1 3 8\ndirect\n0.121797 0.121797 0.121797 Li\n0.497026 0.497025 0.497028 Li\n0.879806 0.879804 0.879808 Mn\n0.013601 0.497859 0.497860 Cr\n0.497859 0.013600 0.497860 Cr\n0.497859 0.497859 0.013601 Cr\n0.259958 0.259957 0.259958 O\n0.250804 0.250803 0.716356 O\n0.250804 0.716354 0.250805 O\n0.716354 0.250803 0.250805 O\n0.262494 0.752520 0.752523 O\n0.752521 0.262493 0.752523 O\n0.752521 0.752520 0.262495 O\n0.746597 0.746596 0.746599 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.3003538411348305,
"density_atomic": 0.10276617436284058,
"volume": 136.2315965034336,
"volume_molar": 5.8600417864514345,
"formula_full": "Li2 Mn1 Cr3 O8",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.324044102955665,
"spacegroup": 160
},
{
"id": "jvasp-56825",
"created_at": "2022-09-04T14:36:50.376393Z",
"updated_at": "2022-09-04T14:36:50.376415Z",
"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n6.684631 0.022477 1.935016\n2.861186 6.041390 1.935016\n-0.066775 -0.042418 10.236648\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.399050 0.399050 0.828077 Rb\n0.600950 0.600950 0.171924 Rb\n0.133010 0.133010 0.602040 Hg\n0.866990 0.866990 0.397961 Hg\n0.000000 0.000000 0.000000 Pd\n0.353263 0.353263 0.497171 Br\n0.894303 0.379084 0.866517 Br\n0.088242 0.088242 0.303692 Br\n0.911759 0.911759 0.696309 Br\n0.646737 0.646737 0.502830 Br\n0.105696 0.620916 0.133484 Br\n0.620916 0.105696 0.133484 Br\n0.379084 0.894304 0.866517 Br\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Pd",
"Br"
],
"chemical_system": "Br-Hg-Pd-Rb",
"density": 5.287629048457458,
"density_atomic": 0.03141350595941488,
"volume": 413.83473773336635,
"volume_molar": 19.170546476984736,
"formula_full": "Rb2 Hg2 Pd1 Br8",
"formula_reduced": "Rb2Hg2PdBr8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-102062",
"created_at": "2022-09-04T14:37:02.994891Z",
"updated_at": "2022-09-04T14:37:02.994918Z",
"structure_string": "K2 Tl1 As1 F6\n1.0\n5.686296 -0.000000 3.282985\n1.895432 5.361091 3.282985\n-0.000000 -0.000000 6.565969\nK Tl As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Tl\n0.000000 0.000000 0.000000 As\n0.778130 0.221871 0.221870 F\n0.221871 0.221871 0.778129 F\n0.221871 0.778129 0.778129 F\n0.221871 0.778129 0.221870 F\n0.778130 0.221871 0.778129 F\n0.778130 0.778129 0.221869 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"As",
"F"
],
"chemical_system": "As-F-K-Tl",
"density": 3.911486909697325,
"density_atomic": 0.04995955137301745,
"volume": 200.16192550121417,
"volume_molar": 12.054032901609453,
"formula_full": "K2 Tl1 As1 F6",
"formula_reduced": "K2TlAsF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.603411791816554,
"density_atomic": 0.09835476009111496,
"volume": 142.3418651728755,
"volume_molar": 6.122876772228556,
"formula_full": "Li3 P2 W1 O8",
"formula_reduced": "Li3P2WO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.949837071428571,
"spacegroup": 12
},
{
"id": "jvasp-103956",
"created_at": "2022-09-04T14:36:57.677084Z",
"updated_at": "2022-09-04T14:36:57.677100Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729897 0.079818 0.210827\n0.672816 4.112974 0.463634\n0.135189 0.032914 6.479795\nCd H C O\n1 2 3 4\ndirect\n0.500886 0.545945 0.507875 Cd\n0.881882 0.760228 0.958541 H\n0.319199 0.741664 0.032359 H\n0.128709 0.136642 0.804276 C\n0.899896 0.047679 0.199164 C\n0.067894 0.915981 -0.000367 C\n0.679383 0.316313 0.199526 O\n0.973514 0.854930 0.367392 O\n0.931376 0.415091 0.762818 O\n0.397043 0.032081 0.678749 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.6009662741369404,
"density_atomic": 0.10111849112934403,
"volume": 98.89388071671944,
"volume_molar": 5.955528699787342,
"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.623754375,
"spacegroup": 1
},
{
"id": "jvasp-45393",
"created_at": "2022-09-04T14:36:50.352924Z",
"updated_at": "2022-09-04T14:36:50.352941Z",
"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ru",
"O"
],
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"density": 5.8318760286764695,
"density_atomic": 0.061123645988850644,
"volume": 359.92617331781787,
"volume_molar": 9.852391267854797,
"formula_full": "Ba6 Na2 Ru2 O12",
"formula_reduced": "Ba3NaRuO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7168234918181815,
"spacegroup": 167
},
{
"id": "jvasp-10535",
"created_at": "2022-09-04T14:37:03.019035Z",
"updated_at": "2022-09-04T14:37:03.019060Z",
"structure_string": "Ba2 Y4 Pd2 O10\n1.0\n6.555819 -0.000000 0.000000\n-0.000000 6.555819 -0.000000\n0.000000 -0.000000 5.895314\nBa Y Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673370 0.826630 0.500000 Y\n0.826630 0.326630 0.500000 Y\n0.173370 0.673370 0.500000 Y\n0.326630 0.173370 0.500000 Y\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.640514 0.140514 0.259539 O\n0.859486 0.640514 0.259539 O\n0.359486 0.859486 0.740461 O\n0.640514 0.140514 0.740461 O\n0.500000 0.500000 0.500000 O\n0.140514 0.359486 0.740461 O\n0.000000 0.000000 0.500000 O\n0.140514 0.359486 0.259539 O\n0.859486 0.640514 0.740461 O\n0.359486 0.859486 0.259539 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.57411675175599,
"density_atomic": 0.07104142335315317,
"volume": 253.37330180619293,
"volume_molar": 8.476942712793644,
"formula_full": "Ba2 Y4 Pd2 O10",
"formula_reduced": "BaY2PdO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 127
},
{
"id": "jvasp-27712",
"created_at": "2022-09-04T14:37:03.026006Z",
"updated_at": "2022-09-04T14:37:03.026039Z",
"structure_string": "Ca2 Cr2 Ge4 O12\n1.0\n5.381517 -0.120749 1.074612\n1.214935 6.667994 0.837243\n-0.127878 0.127123 6.826908\nCa Cr Ge O\n2 2 4 12\ndirect\n0.750001 0.308843 0.691156 Ca\n0.250001 0.691155 0.308844 Ca\n0.750001 0.911838 0.088160 Cr\n0.250000 0.088161 0.911839 Cr\n0.776511 0.387321 0.183639 Ge\n0.723491 0.816360 0.612678 Ge\n0.223490 0.612678 0.816361 Ge\n0.276511 0.183639 0.387322 Ge\n0.625434 0.982934 0.804956 O\n0.874568 0.195043 0.017064 O\n0.649068 0.637093 0.103850 O\n0.850934 0.896149 0.362906 O\n0.350933 0.362906 0.896150 O\n0.969137 0.603290 0.676778 O\n0.030864 0.396709 0.323222 O\n0.469137 0.676778 0.603290 O\n0.125434 0.804956 0.982935 O\n0.530865 0.323221 0.396709 O\n0.149067 0.103850 0.637094 O\n0.374567 0.017065 0.195043 O\n",
"nsites": 20,
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"elements": [
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"Ge",
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],
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"density": 4.491205473253921,
"density_atomic": 0.08113583615853068,
"volume": 246.50020196898146,
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"formula_full": "Ca2 Cr2 Ge4 O12",
"formula_reduced": "CaCr(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-58230",
"created_at": "2022-09-04T14:37:03.029446Z",
"updated_at": "2022-09-04T14:37:03.029466Z",
"structure_string": "Ba1 Ca1 Mn4 O8\n1.0\n2.745411 -4.755191 0.000000\n2.745411 4.755191 0.000000\n-0.000000 -0.000000 7.599748\nBa Ca Mn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.755268 Mn\n0.666667 0.333333 0.755268 Mn\n0.333333 0.666667 0.244732 Mn\n0.666667 0.333333 0.244732 Mn\n0.328676 0.328676 0.699368 O\n0.671324 -0.000000 0.699368 O\n-0.000000 0.671324 0.699368 O\n0.671324 0.671324 0.300632 O\n-0.000000 0.328676 0.300632 O\n0.328676 -0.000000 0.300632 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.39470687275044,
"density_atomic": 0.07055430416997041,
"volume": 198.4287162165612,
"volume_molar": 8.535468999158761,
"formula_full": "Ba1 Ca1 Mn4 O8",
"formula_reduced": "BaCaMn4O8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.988742382536945,
"spacegroup": 162
},
{
"id": "jvasp-50638",
"created_at": "2022-09-04T14:36:50.326436Z",
"updated_at": "2022-09-04T14:36:50.326464Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.4628876503827035,
"density_atomic": 0.07476772215544732,
"volume": 374.49315283119154,
"volume_molar": 8.0544660000201,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.028649557142857,
"spacegroup": 14
},
{
"id": "jvasp-10001",
"created_at": "2022-09-04T14:37:05.399730Z",
"updated_at": "2022-09-04T14:37:05.399759Z",
"structure_string": "Li2 Zr1 Te1 O6\n1.0\n4.599306 0.009802 3.105261\n1.655326 4.291108 3.105260\n0.014254 0.009803 5.549419\nLi Zr Te O\n2 1 1 6\ndirect\n0.273879 0.273878 0.273878 Li\n0.785228 0.785227 0.785227 Li\n0.000650 0.000650 0.000650 Zr\n0.496591 0.496590 0.496590 Te\n0.866998 0.604090 0.241821 O\n0.717841 0.121367 0.393537 O\n0.121368 0.393537 0.717841 O\n0.393538 0.717841 0.121367 O\n0.241822 0.866996 0.604090 O\n0.604090 0.241821 0.866997 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-Te-Zr",
"density": 5.000449043160387,
"density_atomic": 0.09161298491135361,
"volume": 109.15483225086686,
"volume_molar": 6.573457644489078,
"formula_full": "Li2 Zr1 Te1 O6",
"formula_reduced": "Li2ZrTeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.2963653266666677,
"spacegroup": 146
}
]
}