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"results": [
{
"id": "jvasp-110897",
"created_at": "2022-09-04T14:38:37.419012Z",
"updated_at": "2022-09-04T14:38:37.419040Z",
"structure_string": "Nd2 Si2 Os4 C2\n1.0\n5.926886 -0.002504 0.000000\n-4.589529 3.750227 0.000000\n-0.000000 -0.000000 7.204064\nNd Si Os C\n2 2 4 2\ndirect\n0.549163 0.450839 0.250000 Nd\n0.450839 0.549163 0.750000 Nd\n0.270434 0.729568 0.250000 Si\n0.729568 0.270434 0.750000 Si\n0.834049 0.165953 0.058796 Os\n0.165953 0.834049 0.941204 Os\n0.165953 0.834049 0.558795 Os\n0.834049 0.165953 0.441204 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"volume": 160.04314970817944,
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"formula_full": "Nd2 Si2 Os4 C2",
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{
"id": "jvasp-113070",
"created_at": "2022-09-04T14:38:46.519732Z",
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"structure_string": "Nd4 Si4 Pb2 S16\n1.0\n8.121968 -0.060235 3.734761\n3.091138 7.510983 3.734761\n-0.041470 -0.027556 10.165764\nNd Si Pb S\n4 4 2 16\ndirect\n0.060640 0.254122 0.750497 Nd\n0.441588 0.560706 0.754803 Nd\n0.254123 0.060639 0.250497 Nd\n0.560707 0.441587 0.254803 Nd\n0.646231 0.176557 0.020238 Si\n0.176558 0.646230 0.520238 Si\n0.325961 0.851345 0.980433 Si\n0.851347 0.325959 0.480433 Si\n0.913103 0.753797 0.241043 Pb\n0.753799 0.913101 0.741043 Pb\n0.099098 0.569414 0.761360 S\n0.569415 0.099097 0.261360 S\n0.796007 0.532704 0.569561 S\n0.072541 0.103305 0.548663 S\n0.615220 0.272677 0.566492 S\n0.532705 0.796005 0.069561 S\n0.272678 0.615219 0.066492 S\n0.423625 0.236281 0.952756 S\n0.236282 0.423624 0.452756 S\n0.983689 0.877448 0.420220 S\n0.408450 0.709326 0.444205 S\n0.397241 0.918920 0.739726 S\n0.709328 0.408449 0.944205 S\n0.877451 0.983687 0.920220 S\n0.103306 0.072541 0.048664 S\n0.918922 0.397239 0.239726 S\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.04168436310301439,
"volume": 623.7350906800785,
"volume_molar": 14.447001973179987,
"formula_full": "Nd4 Si4 Pb2 S16",
"formula_reduced": "Nd2Si2PbS8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 9
},
{
"id": "jvasp-24270",
"created_at": "2022-09-04T14:38:18.232750Z",
"updated_at": "2022-09-04T14:38:18.232764Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n7.720234 0.000000 0.000000\n-3.860117 7.781208 -1.077487\n0.000000 -0.040573 10.936870\nNd Si S Br\n6 4 16 2\ndirect\n0.316867 0.391602 0.183116 Nd\n0.074733 0.391602 0.683116 Nd\n0.925266 0.608399 0.316883 Nd\n0.384802 0.000000 0.750000 Nd\n0.683132 0.608399 0.816883 Nd\n0.615198 0.000000 0.250000 Nd\n0.624578 0.318505 0.527471 Si\n0.306074 0.681496 0.972528 Si\n0.693926 0.318505 0.027471 Si\n0.375422 0.681496 0.472528 Si\n0.743168 0.294427 0.836437 S\n0.256832 0.705573 0.163562 S\n0.855110 0.568766 0.585002 S\n0.104625 0.709941 0.856649 S\n0.405663 0.130982 0.042967 S\n0.713655 0.568765 0.085002 S\n0.144890 0.431235 0.414998 S\n0.551258 0.294427 0.336437 S\n0.274682 0.869019 0.457033 S\n0.448741 0.705574 0.663562 S\n0.286345 0.431235 0.914998 S\n0.725317 0.130982 0.542967 S\n0.605315 0.709941 0.356648 S\n0.594337 0.869019 0.957033 S\n0.895374 0.290060 0.143351 S\n0.394685 0.290060 0.643351 S\n0.990226 0.000000 0.750000 Br\n0.009774 0.000000 0.250000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 4.174020757011332,
"density_atomic": 0.042639357001213976,
"volume": 656.6703151551469,
"volume_molar": 14.1234323956352,
"formula_full": "Nd6 Si4 S16 Br2",
"formula_reduced": "Nd3Si2S8Br",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
},
{
"id": "jvasp-57108",
"created_at": "2022-09-04T14:38:32.259553Z",
"updated_at": "2022-09-04T14:38:32.259584Z",
"structure_string": "Nd6 Si4 S16 I2\n1.0\n7.827316 0.000000 0.000000\n-3.913658 7.887680 -1.137584\n0.000000 -0.018898 10.869870\nNd Si S I\n6 4 16 2\ndirect\n0.398647 -0.000000 0.750000 Nd\n0.076448 0.396655 0.681012 Nd\n0.320208 0.396656 0.181012 Nd\n0.679792 0.603344 0.818988 Nd\n0.923552 0.603344 0.318988 Nd\n0.601353 -0.000000 0.250000 Nd\n0.622017 0.318890 0.527718 Si\n0.303126 0.681110 0.972282 Si\n0.377983 0.681110 0.472282 Si\n0.696874 0.318890 0.027718 Si\n0.713710 0.565234 0.085320 S\n0.410968 0.134860 0.040135 S\n0.851524 0.565234 0.585320 S\n0.107942 0.710547 0.853753 S\n0.892058 0.289453 0.146247 S\n0.589032 0.865140 0.959865 S\n0.723893 0.134860 0.540135 S\n0.748761 0.297809 0.835934 S\n0.602605 0.710547 0.353753 S\n0.397395 0.289452 0.646247 S\n0.276108 0.865140 0.459865 S\n0.549049 0.297809 0.335934 S\n0.450951 0.702191 0.664066 S\n0.148476 0.434766 0.414680 S\n0.251240 0.702191 0.164066 S\n0.286291 0.434766 0.914680 S\n0.983253 -0.000000 0.750000 I\n0.016747 -0.000000 0.250000 I\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.317954517687311,
"density_atomic": 0.041733080206873656,
"volume": 670.9305869876399,
"volume_molar": 14.430137267960685,
"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-23132",
"created_at": "2022-09-04T14:37:42.137853Z",
"updated_at": "2022-09-04T14:37:42.137872Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.356893 -0.000000 0.000000\n0.000000 7.233075 0.000000\n0.000000 0.000000 11.270589\nNd Si Te O\n8 4 4 16\ndirect\n0.388895 0.750000 0.500000 Nd\n0.388895 0.750000 0.000000 Nd\n0.611105 0.250000 0.500000 Nd\n0.611105 0.250000 0.000000 Nd\n0.886525 0.962402 0.750000 Nd\n0.886525 0.537597 0.250000 Nd\n0.113475 0.462402 0.750000 Nd\n0.113475 0.037598 0.250000 Nd\n0.112680 0.250000 0.000000 Si\n0.887319 0.750000 0.000000 Si\n0.887319 0.750000 0.500000 Si\n0.112680 0.250000 0.500000 Si\n0.401486 0.076085 0.750000 Te\n0.401486 0.423915 0.250000 Te\n0.598514 0.576084 0.750000 Te\n0.598514 0.923915 0.250000 Te\n0.950716 0.268638 0.384536 O\n0.950716 0.231362 0.615465 O\n0.950716 0.231362 0.884536 O\n0.950716 0.268638 0.115465 O\n0.049284 0.768637 0.115465 O\n0.049284 0.768637 0.384536 O\n0.268428 0.076538 0.035802 O\n0.268428 0.423462 0.964199 O\n0.731572 0.923462 0.535802 O\n0.731572 0.923462 0.964199 O\n0.731572 0.576537 0.035802 O\n0.268428 0.423462 0.535802 O\n0.268428 0.076538 0.464198 O\n0.049284 0.731362 0.884536 O\n0.731572 0.576537 0.464198 O\n0.049284 0.731362 0.615465 O\n",
"nsites": 32,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Nd-O-Si-Te",
"density": 6.51330102715573,
"density_atomic": 0.0617497915332801,
"volume": 518.2203729830177,
"volume_molar": 9.75248759626073,
"formula_full": "Nd8 Si4 Te4 O16",
"formula_reduced": "Nd2SiTeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.086569170833333,
"spacegroup": 57
},
{
"id": "jvasp-108745",
"created_at": "2022-09-04T14:38:17.767007Z",
"updated_at": "2022-09-04T14:38:17.767016Z",
"structure_string": "Nd1 Sm1 Mn4 Ge4\n1.0\n3.985557 -0.000000 0.000000\n0.000000 3.985557 0.000000\n-0.000000 -0.000000 10.912024\nNd Sm Mn Ge\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.251800 Mn\n0.500000 0.000000 0.748200 Mn\n0.500000 0.000000 0.251800 Mn\n-0.000000 0.500000 0.748200 Mn\n0.500000 0.500000 0.125101 Ge\n0.000000 0.000000 0.621880 Ge\n0.000000 0.000000 0.378120 Ge\n0.500000 0.500000 0.874899 Ge\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ge-Mn-Nd-Sm",
"density": 7.711081868037803,
"density_atomic": 0.05769213860445979,
"volume": 173.3338413498675,
"volume_molar": 10.438407910804106,
"formula_full": "Nd1 Sm1 Mn4 Ge4",
"formula_reduced": "NdSm(MnGe)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 123
},
{
"id": "jvasp-24272",
"created_at": "2022-09-04T14:38:27.115852Z",
"updated_at": "2022-09-04T14:38:27.115871Z",
"structure_string": "Nd2 Ta2 Cl2 O7\n1.0\n-3.945806 -0.000002 -0.000114\n-0.000076 -6.955380 0.012971\n1.972862 3.128729 7.061052\nNd Ta Cl O\n2 2 2 7\ndirect\n0.307954 0.834215 0.615905 Nd\n0.692049 0.165784 0.384095 Nd\n0.965491 0.201845 0.930974 Ta\n0.034512 0.798154 0.069026 Ta\n0.677672 0.565906 0.355343 Cl\n0.322331 0.434093 0.644657 Cl\n0.455481 0.163108 0.910958 O\n0.544522 0.836891 0.089042 O\n0.918068 0.846777 0.836138 O\n0.000000 0.500000 -0.000000 O\n0.824992 0.069779 0.649984 O\n0.081934 0.153222 0.163862 O\n0.175010 0.930221 0.350017 O\n",
"nsites": 13,
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"elements": [
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"density": 7.134436064866297,
"density_atomic": 0.06702890642737956,
"volume": 193.94617476095118,
"volume_molar": 8.984393571338519,
"formula_full": "Nd2 Ta2 Cl2 O7",
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"spacegroup": 12
},
{
"id": "jvasp-25624",
"created_at": "2022-09-04T14:37:56.628242Z",
"updated_at": "2022-09-04T14:37:56.628256Z",
"structure_string": "Nd2 Te4 Br2 O10\n1.0\n5.196015 0.012475 -1.607470\n-0.509679 5.170971 -1.607470\n0.292728 0.323776 10.146384\nNd Te Br O\n2 4 2 10\ndirect\n0.999976 0.000022 -0.000000 Nd\n0.500024 0.499975 -0.000000 Nd\n0.623075 0.123074 0.246272 Te\n0.144824 0.644823 0.289756 Te\n0.876924 0.376924 0.753727 Te\n0.355177 0.855176 0.710243 Te\n0.750000 0.750003 0.500003 Br\n0.249996 0.250000 0.499996 Br\n0.174216 0.674215 0.814866 O\n0.640693 0.674207 0.814840 O\n0.980489 0.480490 0.961068 O\n0.325785 0.825783 0.185134 O\n0.859306 0.825793 0.185159 O\n0.640674 0.140675 0.814815 O\n0.859324 0.359325 0.185185 O\n0.174208 0.140693 0.814841 O\n0.519509 0.019510 0.038931 O\n0.325792 0.359307 0.185159 O\n",
"nsites": 18,
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"elements": [
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"density": 6.6801950582488505,
"density_atomic": 0.06472981241034564,
"volume": 278.07897674554505,
"volume_molar": 9.30350411310244,
"formula_full": "Nd2 Te4 Br2 O10",
"formula_reduced": "NdTe2BrO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 139
},
{
"id": "jvasp-26399",
"created_at": "2022-09-04T14:37:38.597790Z",
"updated_at": "2022-09-04T14:37:38.597817Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n3.812820 0.000000 -0.627617\n-0.103311 3.811434 -0.627619\n0.015532 0.015952 11.989751\nNd Ti S O\n2 2 2 5\ndirect\n0.334044 0.334043 0.668089 Nd\n0.665956 0.665955 0.331911 Nd\n0.077537 0.077537 0.155075 Ti\n0.922462 0.922461 0.844925 Ti\n0.203949 0.203949 0.407897 S\n0.796051 0.796050 0.592102 S\n0.903267 0.403267 0.806535 O\n0.096732 0.596731 0.193465 O\n0.403268 0.903267 0.806535 O\n0.596732 0.096732 0.193465 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.06310409203279833,
"volume": 174.31516159495254,
"volume_molar": 9.543185815699548,
"formula_full": "Nd2 Ti2 S2 O5",
"formula_reduced": "Nd2Ti2S2O5",
"formula_anonymous": "A2B2C2D5",
"energy_above_hull": 2.6658770151515148,
"spacegroup": 139
},
{
"id": "jvasp-111018",
"created_at": "2022-09-04T14:38:36.662646Z",
"updated_at": "2022-09-04T14:38:36.662676Z",
"structure_string": "Nd1 Tl2 In1 Te4\n1.0\n6.781405 0.052153 -2.050341\n-3.724691 5.667172 -2.050341\n-0.027874 -0.052153 7.084530\nNd Tl In Te\n1 2 1 4\ndirect\n0.499999 0.499999 -0.000000 Nd\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.582102 0.966195 -0.000000 Te\n0.966195 0.582102 -0.000000 Te\n0.033804 0.033804 0.615907 Te\n0.417897 0.417897 0.384093 Te\n",
"nsites": 8,
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"elements": [
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"Te"
],
"chemical_system": "In-Nd-Te-Tl",
"density": 7.1876927597041025,
"density_atomic": 0.0293901343280007,
"volume": 272.20018495724275,
"volume_molar": 20.490347858881883,
"formula_full": "Nd1 Tl2 In1 Te4",
"formula_reduced": "NdTl2InTe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.4282022170833334,
"spacegroup": 121
},
{
"id": "jvasp-57836",
"created_at": "2022-09-04T14:37:19.659709Z",
"updated_at": "2022-09-04T14:37:19.659737Z",
"structure_string": "Nd6 U2 Cl6 O12\n1.0\n4.704731 -8.148833 0.000000\n4.704731 8.148833 -0.000000\n-0.000000 -0.000000 5.568289\nNd U Cl O\n6 2 6 12\ndirect\n0.596021 0.908064 0.750000 Nd\n0.403979 0.091936 0.250000 Nd\n0.091936 0.687957 0.750000 Nd\n0.312043 0.403979 0.750000 Nd\n0.687957 0.596021 0.250000 Nd\n0.908064 0.312043 0.250000 Nd\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.812342 0.753384 0.750000 Cl\n0.058958 0.812342 0.250000 Cl\n0.753384 0.941042 0.250000 Cl\n0.941042 0.187658 0.750000 Cl\n0.187658 0.246616 0.250000 Cl\n0.246616 0.058958 0.750000 Cl\n0.515046 0.364510 0.504641 O\n0.635490 0.150536 0.504641 O\n0.150536 0.515046 0.004641 O\n0.515046 0.364510 0.995359 O\n0.849464 0.484954 0.995359 O\n0.364510 0.849464 0.004641 O\n0.484954 0.635490 0.495359 O\n0.364510 0.849464 0.495359 O\n0.484954 0.635490 0.004641 O\n0.849464 0.484954 0.504641 O\n0.150536 0.515046 0.495359 O\n0.635490 0.150536 0.995359 O\n",
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"elements": [
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],
"chemical_system": "Cl-Nd-O-U",
"density": 6.791508238863241,
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"volume": 426.9548760641448,
"volume_molar": 9.889162930102442,
"formula_full": "Nd6 U2 Cl6 O12",
"formula_reduced": "Nd3U(ClO2)3",
"formula_anonymous": "AB3C3D6",
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},
{
"id": "jvasp-2517",
"created_at": "2022-09-04T14:36:59.723680Z",
"updated_at": "2022-09-04T14:36:59.723696Z",
"structure_string": "Nd2 Zn2 As2 O2\n1.0\n4.060893 0.000000 0.000000\n0.000000 4.060893 0.000000\n0.000000 0.000000 9.040971\nNd Zn As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.869079 Nd\n0.500000 0.000000 0.130921 Nd\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.677215 As\n0.000000 0.500000 0.322785 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "As-Nd-O-Zn",
"density": 6.6952908066642856,
"density_atomic": 0.053657670948458275,
"volume": 149.09331431258965,
"volume_molar": 11.22326156456672,
"formula_full": "Nd2 Zn2 As2 O2",
"formula_reduced": "NdZnAsO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
}
]
}