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{
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"results": [
{
"id": "jvasp-28495",
"created_at": "2022-09-04T14:37:36.059262Z",
"updated_at": "2022-09-04T14:37:36.059271Z",
"structure_string": "Te2 Mo3 Se4\n1.0\n3.404385 0.000000 0.000000\n-1.702192 2.948287 0.000000\n-0.000000 0.000000 29.922471\nTe Mo Se\n2 3 4\ndirect\n0.333357 0.666712 0.409659 Te\n0.333357 0.666712 0.284306 Te\n0.333312 0.666623 0.116506 Mo\n0.333312 0.666623 0.577459 Mo\n0.666688 0.333375 0.346982 Mo\n0.666646 0.333287 0.061501 Se\n0.666648 0.333292 0.522346 Se\n0.666648 0.333292 0.171619 Se\n0.666646 0.333287 0.632463 Se\n",
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{
"id": "jvasp-101291",
"created_at": "2022-09-04T14:37:46.853521Z",
"updated_at": "2022-09-04T14:37:46.853543Z",
"structure_string": "K4 Mn6 S8\n1.0\n5.934593 0.000000 0.000000\n0.000000 6.903280 -2.072238\n0.000000 0.002163 10.599486\nK Mn S\n4 6 8\ndirect\n0.508109 0.750000 0.250000 K\n0.491890 0.250000 0.750000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.249866 0.967791 0.968958 Mn\n0.249866 0.532208 0.531042 Mn\n0.750135 0.032208 0.031042 Mn\n0.750135 0.467792 0.468958 Mn\n0.249283 0.250000 0.250000 Mn\n0.750716 0.750000 0.750000 Mn\n0.533110 0.723252 0.937163 S\n0.533110 0.776748 0.562838 S\n0.031132 0.955764 0.169662 S\n0.031132 0.544236 0.330338 S\n0.466890 0.223252 0.437163 S\n0.968868 0.455764 0.669662 S\n0.968868 0.044236 0.830338 S\n0.466890 0.276748 0.062838 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "K-Mn-S",
"density": 2.839304519198417,
"density_atomic": 0.04144905828067311,
"volume": 434.2680086508275,
"volume_molar": 14.529017087001003,
"formula_full": "K4 Mn6 S8",
"formula_reduced": "K2Mn3S4",
"formula_anonymous": "A2B3C4",
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"spacegroup": 13
},
{
"id": "jvasp-34033",
"created_at": "2022-09-04T14:38:35.277057Z",
"updated_at": "2022-09-04T14:38:35.277092Z",
"structure_string": "Te8 Mo6 S4\n1.0\n1.890531 2.874294 0.000084\n0.001060 -0.000215 -14.279798\n-6.433810 6.290889 0.001173\nTe Mo S\n8 6 4\ndirect\n0.205401 0.889668 0.589116 Te\n0.783045 0.113261 0.433966 Te\n0.871469 0.618700 0.256994 Te\n0.883120 0.876545 0.233681 Te\n0.461904 0.118701 0.076260 Te\n0.550332 0.613255 0.899281 Te\n0.450170 0.376551 0.099724 Te\n0.127882 0.389664 0.744309 Te\n0.437015 0.744389 0.125908 Mo\n0.232883 0.249660 0.534292 Mo\n0.100449 0.749653 0.799041 Mo\n0.896317 0.244393 0.207420 Mo\n0.762405 0.756025 0.475117 Mo\n0.570925 0.256024 0.858223 Mo\n0.121738 0.153044 0.756610 S\n0.544398 0.848712 0.911134 S\n0.788898 0.348720 0.422262 S\n0.211632 0.653040 0.576657 S\n",
"nsites": 18,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.600398858920448,
"density_atomic": 0.04148394261363565,
"volume": 433.902827598731,
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"formula_full": "Te8 Mo6 S4",
"formula_reduced": "Te4Mo3S2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 36
},
{
"id": "jvasp-119514",
"created_at": "2022-09-04T14:38:44.459557Z",
"updated_at": "2022-09-04T14:38:44.459587Z",
"structure_string": "Mg6 Cr4 N8\n1.0\n6.173331 0.007079 -0.066961\n-4.279837 5.868697 0.000000\n-0.017896 -0.013051 5.435834\nMg Cr N\n6 4 8\ndirect\n0.225375 0.990553 0.974523 Mg\n0.774624 0.765177 0.525476 Mg\n0.774624 0.009448 0.025477 Mg\n0.225375 0.234824 0.474523 Mg\n-0.000000 0.595509 0.749999 Mg\n-0.000000 0.404492 0.250000 Mg\n0.610302 0.433585 0.102515 Cr\n0.389698 0.823283 0.397484 Cr\n0.610301 0.176718 0.602515 Cr\n0.389698 0.566416 0.897484 Cr\n0.291324 0.735535 0.063883 N\n0.220037 0.945071 0.569953 N\n0.779962 0.725035 0.930045 N\n0.779963 0.054930 0.430046 N\n0.220037 0.274966 0.069954 N\n0.708675 0.264466 0.936116 N\n0.291324 0.555790 0.563883 N\n0.708676 0.444211 0.436116 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"N"
],
"chemical_system": "Cr-Mg-N",
"density": 3.925050511402054,
"density_atomic": 0.09132838490794604,
"volume": 197.0909703280421,
"volume_molar": 6.59394203244696,
"formula_full": "Mg6 Cr4 N8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 15
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{
"id": "jvasp-10590",
"created_at": "2022-09-04T14:38:35.273298Z",
"updated_at": "2022-09-04T14:38:35.273335Z",
"structure_string": "K4 Pd6 S8\n1.0\n6.004332 0.000000 1.428765\n3.002165 5.362393 0.714383\n0.088351 0.000000 12.959575\nK Pd S\n4 6 8\ndirect\n0.547789 0.750000 0.904424 K\n0.702212 0.750000 0.595577 K\n0.452212 0.250000 0.095577 K\n0.297788 0.250000 0.404424 K\n0.125001 0.750000 0.750000 Pd\n0.625929 0.250000 0.748141 Pd\n0.124071 0.250000 0.751859 Pd\n0.374071 0.750000 0.251859 Pd\n0.875930 0.750000 0.248141 Pd\n0.875000 0.250000 0.250000 Pd\n0.109527 0.916695 0.125963 S\n0.235489 0.416696 0.874038 S\n0.026221 0.083304 0.625963 S\n0.347816 0.416696 0.625963 S\n0.652185 0.583304 0.374038 S\n0.973779 0.916695 0.374038 S\n0.764512 0.583304 0.125963 S\n0.890474 0.083304 0.874038 S\n",
"nsites": 18,
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"elements": [
"K",
"Pd",
"S"
],
"chemical_system": "K-Pd-S",
"density": 4.191039863075628,
"density_atomic": 0.04320793521726566,
"volume": 416.59014506222684,
"volume_molar": 13.937580515519718,
"formula_full": "K4 Pd6 S8",
"formula_reduced": "K2Pd3S4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.3226514555555555,
"spacegroup": 70
},
{
"id": "jvasp-34003",
"created_at": "2022-09-04T14:38:35.605417Z",
"updated_at": "2022-09-04T14:38:35.605434Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.347862 -5.917145 0.000387\n-0.000449 -0.000162 14.113043\n-4.966667 3.260798 -0.000142\nTe Mo S\n8 6 4\ndirect\n0.642688 0.111519 0.669425 Te\n0.026719 0.888481 0.669382 Te\n0.977974 0.377276 0.336311 Te\n0.975055 0.122726 0.330359 Te\n0.355287 0.877281 0.330324 Te\n0.306533 0.388483 0.997241 Te\n0.358356 0.622717 0.336348 Te\n0.690723 0.611517 0.997278 Te\n0.326953 0.250000 0.333334 Mo\n0.707227 0.750948 0.683596 Mo\n0.626101 0.250949 0.983065 Mo\n0.006389 0.749999 0.333333 Mo\n0.976369 0.249053 0.683602 Mo\n0.356963 0.749052 0.983071 Mo\n0.689756 0.853178 0.000666 S\n0.310925 0.146823 0.000692 S\n0.022468 0.646820 0.666002 S\n0.643518 0.353179 0.665973 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.6484081793123195,
"density_atomic": 0.041785684362070204,
"volume": 430.7695392525149,
"volume_molar": 14.411971113883277,
"formula_full": "Te8 Mo6 S4",
"formula_reduced": "Te4Mo3S2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.2878654185185185,
"spacegroup": 20
},
{
"id": "jvasp-34043",
"created_at": "2022-09-04T14:38:36.384724Z",
"updated_at": "2022-09-04T14:38:36.384748Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-1.542893 3.078430 0.000048\n7.149645 5.509461 0.022489\n1.834247 2.845555 -14.052476\nTe Mo S\n8 6 4\ndirect\n0.299759 0.009378 0.391165 Te\n0.353661 0.673579 0.619035 Te\n0.265644 0.589517 0.879115 Te\n0.980415 0.657481 0.381757 Te\n0.738352 0.412307 0.111090 Te\n0.029618 0.323831 0.616861 Te\n0.940685 0.237393 0.881152 Te\n0.058321 0.762878 0.120579 Te\n0.543288 0.164352 0.748994 Mo\n0.796279 0.155255 0.252252 Mo\n0.195927 0.858935 0.749126 Mo\n0.458147 0.828754 0.255023 Mo\n0.869869 0.511018 0.749193 Mo\n0.136315 0.482151 0.245305 Mo\n0.385682 0.077924 0.150789 S\n0.651927 0.346096 0.350145 S\n0.611303 0.919311 0.857979 S\n0.684815 0.989845 0.640441 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Te",
"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.676299457188542,
"density_atomic": 0.041960982885018476,
"volume": 428.9699325996156,
"volume_molar": 14.351762866236655,
"formula_full": "Te8 Mo6 S4",
"formula_reduced": "Te4Mo3S2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.288398751851852,
"spacegroup": 8
},
{
"id": "jvasp-112899",
"created_at": "2022-09-04T14:38:44.318584Z",
"updated_at": "2022-09-04T14:38:44.318602Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.905470 -0.000000 0.000000\n-0.000000 6.364881 2.190405\n0.000000 0.004895 6.848115\nEr Si Mo\n4 8 6\ndirect\n0.670163 0.439185 0.190644 Er\n0.170164 0.060816 0.809356 Er\n0.329836 0.560816 0.809356 Er\n0.829836 0.939185 0.190643 Er\n0.632157 0.628988 0.503846 Si\n0.132157 0.871013 0.496154 Si\n0.367843 0.371013 0.496154 Si\n0.867843 0.128988 0.503846 Si\n0.544096 0.865737 0.910605 Si\n0.955904 0.365737 0.910606 Si\n0.455904 0.134264 0.089394 Si\n0.044096 0.634264 0.089394 Si\n0.837249 0.748824 0.751526 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162751 0.251176 0.248473 Mo\n0.662751 0.248824 0.751527 Mo\n0.337249 0.751176 0.248473 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"Mo"
],
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"density": 8.108295713779803,
"density_atomic": 0.05981702008502329,
"volume": 300.9176982473381,
"volume_molar": 10.067604089003751,
"formula_full": "Er4 Si8 Mo6",
"formula_reduced": "Er2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 4.298385788888888,
"spacegroup": 14
},
{
"id": "jvasp-26949",
"created_at": "2022-09-04T14:38:36.087837Z",
"updated_at": "2022-09-04T14:38:36.087854Z",
"structure_string": "Tb8 Ti12 Si16\n1.0\n7.087031 0.000000 0.000000\n-0.000000 7.087031 0.000000\n-0.000000 0.000000 13.019942\nTb Ti Si\n8 12 16\ndirect\n0.339840 0.002125 0.466951 Tb\n0.497875 0.839840 0.716951 Tb\n0.502125 0.160159 0.216951 Tb\n0.839840 0.497875 0.283049 Tb\n0.160159 0.502125 0.783049 Tb\n0.660159 0.997875 0.966951 Tb\n0.002125 0.339840 0.533049 Tb\n0.997875 0.660159 0.033049 Tb\n0.992092 0.846259 0.623628 Ti\n0.007908 0.153741 0.123628 Ti\n0.346259 0.507908 0.373628 Ti\n0.653741 0.492092 0.873628 Ti\n0.507908 0.346259 0.626372 Ti\n0.846259 0.992092 0.376372 Ti\n0.153741 0.007908 0.876372 Ti\n0.672301 0.672301 0.500000 Ti\n0.827699 0.172301 0.750000 Ti\n0.172301 0.827699 0.250000 Ti\n0.327699 0.327699 0.000000 Ti\n0.492092 0.653741 0.126372 Ti\n0.709614 0.045230 0.565112 Si\n0.209614 0.454770 0.184888 Si\n0.790386 0.545230 0.684888 Si\n0.454770 0.209614 0.815112 Si\n0.545230 0.790386 0.315112 Si\n0.290386 0.954770 0.065112 Si\n0.870821 0.798234 0.815851 Si\n0.298234 0.629178 0.565851 Si\n0.798234 0.870821 0.184149 Si\n0.701766 0.370821 0.065851 Si\n0.629178 0.298234 0.434149 Si\n0.370821 0.701766 0.934149 Si\n0.201766 0.129179 0.684149 Si\n0.954770 0.290386 0.934887 Si\n0.129179 0.201766 0.315851 Si\n0.045230 0.709614 0.434888 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
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"density": 5.8281020798953,
"density_atomic": 0.05505094599473039,
"volume": 653.9397161939053,
"volume_molar": 10.939213942983748,
"formula_full": "Tb8 Ti12 Si16",
"formula_reduced": "Tb2Ti3Si4",
"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-116741",
"created_at": "2022-09-04T14:38:44.750276Z",
"updated_at": "2022-09-04T14:38:44.750295Z",
"structure_string": "Mg6 Fe4 N8\n1.0\n6.097328 0.002665 -0.031160\n-4.675093 5.926473 -0.000001\n0.004390 0.003463 5.090568\nMg Fe N\n6 4 8\ndirect\n0.229927 0.985878 0.048503 Mg\n0.770072 0.755950 0.451497 Mg\n0.770072 0.014121 0.951497 Mg\n0.229927 0.244048 0.548503 Mg\n-0.000000 0.604981 0.750000 Mg\n-0.000000 0.395018 0.250000 Mg\n0.594790 0.423554 0.106204 Fe\n0.405210 0.828764 0.393797 Fe\n0.594790 0.171234 0.606204 Fe\n0.405209 0.576444 0.893797 Fe\n0.312267 0.740744 0.052632 N\n0.212377 0.937982 0.516765 N\n0.787622 0.725604 0.983236 N\n0.787622 0.062016 0.483236 N\n0.212378 0.274394 0.016765 N\n0.687732 0.259254 0.947369 N\n0.312267 0.571522 0.552632 N\n0.687732 0.428476 0.447369 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 4.342873545719308,
"density_atomic": 0.09781772909405997,
"volume": 184.01572155382473,
"volume_molar": 6.15649209583388,
"formula_full": "Mg6 Fe4 N8",
"formula_reduced": "Mg3(FeN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.2184801277777777,
"spacegroup": 15
},
{
"id": "jvasp-119516",
"created_at": "2022-09-04T14:38:34.639035Z",
"updated_at": "2022-09-04T14:38:34.639062Z",
"structure_string": "Bi8 Te6 N4\n1.0\n7.666064 -0.000000 0.000000\n0.000000 16.397955 0.000000\n0.000000 0.000000 4.115547\nBi Te N\n8 6 4\ndirect\n0.691233 0.937428 0.500000 Bi\n0.308766 0.062571 0.500000 Bi\n0.191234 0.562571 -0.000000 Bi\n0.808766 0.437428 -0.000000 Bi\n0.792122 0.642141 0.500000 Bi\n0.207877 0.357859 0.500000 Bi\n0.292123 0.857859 -0.000000 Bi\n0.707877 0.142141 -0.000000 Bi\n0.656573 0.780573 -0.000000 Te\n0.343427 0.219427 -0.000000 Te\n0.156573 0.719427 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.843427 0.280573 0.500000 Te\n0.110246 0.426272 -0.000000 N\n0.610246 0.073728 0.500000 N\n0.389753 0.926272 0.500000 N\n0.889753 0.573728 -0.000000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Te",
"N"
],
"chemical_system": "Bi-N-Te",
"density": 8.003197754979189,
"density_atomic": 0.034792273485969895,
"volume": 517.3562459854359,
"volume_molar": 17.308845202163774,
"formula_full": "Bi8 Te6 N4",
"formula_reduced": "Bi4Te3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.211553,
"spacegroup": 58
},
{
"id": "jvasp-10865",
"created_at": "2022-09-04T14:38:35.096419Z",
"updated_at": "2022-09-04T14:38:35.096446Z",
"structure_string": "Ba6 Si4 As8\n1.0\n7.500567 0.010362 -2.004839\n-3.383355 7.380706 -2.626198\n0.001794 -0.001432 10.043044\nBa Si As\n6 4 8\ndirect\n0.939567 0.189566 0.379133 Ba\n0.183850 0.433851 0.867700 Ba\n0.816151 0.566150 0.132300 Ba\n0.306833 0.056833 0.113667 Ba\n0.693168 0.943168 0.886332 Ba\n0.060434 0.810434 0.620867 Ba\n0.624335 0.467498 0.638558 Si\n0.485777 0.828939 0.361441 Si\n0.375666 0.532503 0.361441 Si\n0.514224 0.171061 0.638558 Si\n0.915329 0.669075 0.858088 As\n0.244069 0.952458 0.395541 As\n0.084672 0.330925 0.141911 As\n0.755932 0.047543 0.604459 As\n0.348529 0.556917 0.604459 As\n0.651472 0.443084 0.395540 As\n0.442760 0.189013 0.858088 As\n0.557241 0.810988 0.141911 As\n",
"nsites": 18,
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"elements": [
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"As"
],
"chemical_system": "As-Ba-Si",
"density": 4.583798594825503,
"density_atomic": 0.032355574202543085,
"volume": 556.3183607041422,
"volume_molar": 18.612374864071093,
"formula_full": "Ba6 Si4 As8",
"formula_reduced": "Ba3(SiAs2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 15
}
]
}