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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density_atomic&page=512",
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"results": [
{
"id": "jvasp-48043",
"created_at": "2022-09-04T14:38:35.682564Z",
"updated_at": "2022-09-04T14:38:35.682584Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n2.979780 -5.161130 0.000000\n2.979780 5.161130 0.000000\n0.000000 0.000000 9.727910\nLi Mn Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905832 Li\n0.000000 0.000000 0.986381 Li\n0.000000 0.000000 0.486381 Li\n0.666667 0.333333 0.405832 Li\n0.838707 0.661913 0.713083 Mn\n0.338087 0.176794 0.713083 Mn\n0.823206 0.161293 0.713083 Mn\n0.176794 0.338087 0.213083 Mn\n0.161293 0.823206 0.213083 Mn\n0.661913 0.838707 0.213083 Mn\n0.333333 0.666667 0.485620 Sb\n0.666667 0.333333 0.985620 Sb\n0.332071 0.192627 0.091976 O\n0.860556 0.667929 0.091976 O\n0.666667 0.333333 0.618012 O\n0.476180 0.033872 0.848720 O\n0.557692 0.523820 0.848720 O\n0.667929 0.860556 0.591976 O\n0.523820 0.557692 0.348720 O\n0.033872 0.476180 0.348720 O\n0.192627 0.332071 0.591976 O\n0.000000 0.000000 0.796788 O\n0.000000 0.000000 0.296788 O\n0.333333 0.666667 0.118012 O\n0.966128 0.442308 0.848720 O\n0.139444 0.807373 0.591976 O\n0.442308 0.966128 0.348720 O\n0.807373 0.139444 0.091976 O\n",
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"formula_full": "Li4 Mn6 Sb2 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-90508",
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"updated_at": "2022-09-04T14:35:56.509669Z",
"structure_string": "Si3 O6\n1.0\n4.903635 -0.722480 -0.141777\n-3.077503 3.885434 0.141777\n-0.049862 0.028788 5.716901\nSi O\n3 6\ndirect\n0.064221 0.533694 0.985606 Si\n0.554364 0.554363 0.666667 Si\n0.533695 0.064220 0.347727 Si\n0.047032 0.567419 0.281266 O\n0.245462 0.392823 0.875810 O\n0.666915 0.928074 0.541781 O\n0.392823 0.245462 0.457522 O\n0.928076 0.666913 0.791552 O\n0.567420 0.047032 0.052068 O\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.09357287521785854,
"volume": 96.18171910445191,
"volume_molar": 6.435776122064341,
"formula_full": "Si3 O6",
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"spacegroup": 5
},
{
"id": "jvasp-110409",
"created_at": "2022-09-04T14:38:38.950891Z",
"updated_at": "2022-09-04T14:38:38.950911Z",
"structure_string": "Dy1 Cu1 O3\n1.0\n3.766527 0.000000 0.000000\n-0.000000 3.766527 0.000000\n-0.000000 -0.000000 3.766527\nDy Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.09357218039151452,
"volume": 53.4346851711646,
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"spacegroup": 221
},
{
"id": "jvasp-95265",
"created_at": "2022-09-04T14:36:10.211135Z",
"updated_at": "2022-09-04T14:36:10.211159Z",
"structure_string": "Fe2 P6 H12 O18\n1.0\n6.505436 3.219690 -1.817316\n-6.505436 3.219690 1.817316\n0.123674 0.000000 9.659753\nFe P H O\n2 6 12 18\ndirect\n0.089308 0.699125 0.643488 Fe\n0.300875 0.910692 0.143488 Fe\n0.794177 0.390033 0.066334 P\n0.609967 0.205823 0.566334 P\n0.942015 0.857718 0.321017 P\n0.142282 0.057985 0.821016 P\n0.321232 0.601717 0.442679 P\n0.398282 0.678768 0.942678 P\n0.664830 0.693554 0.544598 H\n0.702562 0.944281 0.278986 H\n0.055719 0.297438 0.778986 H\n0.399573 0.196001 0.362428 H\n0.803998 0.600427 0.862428 H\n0.306446 0.335170 0.044598 H\n0.215320 0.390947 0.391078 H\n0.353354 0.213177 0.762481 H\n0.786823 0.646645 0.262482 H\n0.723569 0.143664 0.515830 H\n0.856337 0.276430 0.015830 H\n0.609053 0.784680 0.891077 H\n0.513223 0.637086 0.570072 O\n0.362914 0.486777 0.070073 O\n0.437643 0.799736 0.321336 O\n0.200264 0.562357 0.821336 O\n0.859050 0.010836 0.253372 O\n0.989164 0.140950 0.753371 O\n0.182932 0.985609 0.276370 O\n0.014391 0.817068 0.776369 O\n0.524068 0.310850 0.432106 O\n0.937071 0.815044 0.483924 O\n0.689150 0.475932 0.932106 O\n0.604454 0.220922 0.164464 O\n0.779078 0.395546 0.664464 O\n0.405584 0.988438 0.640731 O\n0.011562 0.594416 0.140731 O\n0.136379 0.579214 0.502808 O\n0.184955 0.062929 0.983924 O\n0.420786 0.863620 0.002808 O\n",
"nsites": 38,
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],
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"density_atomic": 0.09357214809277827,
"volume": 406.1037474775336,
"volume_molar": 6.435826132824216,
"formula_full": "Fe2 P6 H12 O18",
"formula_reduced": "FeP3(H2O3)3",
"formula_anonymous": "AB3C6D9",
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"spacegroup": 9
},
{
"id": "jvasp-48441",
"created_at": "2022-09-04T14:36:14.160884Z",
"updated_at": "2022-09-04T14:36:14.160904Z",
"structure_string": "Na2 Mn4 O8\n1.0\n0.000000 5.957964 -0.000000\n2.978982 -2.978982 4.214924\n5.957964 0.000000 0.000000\nNa Mn O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.749999 0.499999 0.750000 Na\n0.375000 0.250000 0.375000 Mn\n0.874999 0.250000 0.375000 Mn\n0.375000 0.749999 0.375000 Mn\n0.375000 0.749999 0.875000 Mn\n0.144920 0.289838 0.144748 O\n0.605080 0.210161 0.184586 O\n0.565413 0.710161 0.144920 O\n0.144747 0.710161 0.144920 O\n0.605080 0.210161 0.605252 O\n0.144920 0.289838 0.565413 O\n0.605252 0.789838 0.605080 O\n0.184586 0.789838 0.605080 O\n",
"nsites": 14,
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"density": 4.369771297443105,
"density_atomic": 0.09357127301980918,
"volume": 149.6185693341607,
"volume_molar": 6.43588632028668,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-9426",
"created_at": "2022-09-04T14:37:17.709004Z",
"updated_at": "2022-09-04T14:37:17.709014Z",
"structure_string": "Li2 Ta2 O6\n1.0\n4.567605 0.009650 3.078611\n1.642636 4.262025 3.078611\n0.014029 0.009650 5.508236\nLi Ta O\n2 2 6\ndirect\n0.281083 0.281083 0.281083 Li\n0.781083 0.781082 0.781084 Li\n0.999383 0.999382 0.999384 Ta\n0.499383 0.499383 0.499383 Ta\n0.613206 0.225930 0.868599 O\n0.725930 0.113206 0.368599 O\n0.113206 0.368598 0.725931 O\n0.368599 0.725930 0.113206 O\n0.868598 0.613205 0.225931 O\n0.225931 0.868597 0.613206 O\n",
"nsites": 10,
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"density_atomic": 0.09356959821426851,
"volume": 106.87231954443823,
"volume_molar": 6.436001516443061,
"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-36745",
"created_at": "2022-09-04T14:38:05.204110Z",
"updated_at": "2022-09-04T14:38:05.204139Z",
"structure_string": "Ti2 Re2 N6\n1.0\n-4.541163 0.000000 2.338040\n-2.872458 4.223456 -0.000000\n-4.538612 0.001735 -3.236162\nTi Re N\n2 2 6\ndirect\n0.994363 0.994364 0.016910 Ti\n0.494363 0.494364 0.516910 Ti\n0.297944 0.297944 0.106168 Re\n0.797943 0.797945 0.606167 Re\n0.410888 0.071124 0.810597 N\n0.707391 0.410890 0.810596 N\n0.910888 0.207392 0.310597 N\n0.571122 0.910890 0.310597 N\n0.071122 0.707393 0.810597 N\n0.207391 0.571124 0.310597 N\n",
"nsites": 10,
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],
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"density": 8.579621717054327,
"density_atomic": 0.0935689854754399,
"volume": 106.87301940048086,
"volume_molar": 6.436043662759065,
"formula_full": "Ti2 Re2 N6",
"formula_reduced": "TiReN3",
"formula_anonymous": "ABC3",
"energy_above_hull": 5.450733216666666,
"spacegroup": 161
},
{
"id": "jvasp-49692",
"created_at": "2022-09-04T14:37:19.292472Z",
"updated_at": "2022-09-04T14:37:19.292486Z",
"structure_string": "Al4 Mo4 O12\n1.0\n5.157275 -0.000000 0.000000\n-0.000000 5.165350 0.000000\n0.000000 0.000000 8.023922\nAl Mo O\n4 4 12\ndirect\n-0.000311 0.970317 0.250000 Al\n0.500312 0.470316 0.750000 Al\n0.499689 0.529684 0.250000 Al\n0.000311 0.029684 0.750000 Al\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.846752 0.639991 0.250000 O\n0.653249 0.139991 0.750000 O\n0.651666 0.649966 0.913518 O\n0.848335 0.149966 0.086482 O\n0.151666 0.850034 0.586482 O\n0.848335 0.149966 0.413518 O\n0.348335 0.350034 0.086482 O\n0.151666 0.850034 0.913518 O\n0.153248 0.360009 0.750000 O\n0.651666 0.649966 0.586482 O\n0.348335 0.350034 0.413518 O\n0.346752 0.860009 0.250000 O\n",
"nsites": 20,
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],
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"density": 5.3112233672056,
"density_atomic": 0.09356711810512505,
"volume": 213.75030464793718,
"volume_molar": 6.436172110413799,
"formula_full": "Al4 Mo4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-45229",
"created_at": "2022-09-04T14:38:02.866248Z",
"updated_at": "2022-09-04T14:38:02.866260Z",
"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 5.150005 0.050260\n6.576259 0.000000 0.000000\n0.000000 -0.279291 -8.207687\nLi V P C O\n6 2 2 2 14\ndirect\n0.043956 0.512192 0.005389 Li\n0.418776 0.230941 0.835346 Li\n0.429834 0.366303 0.496441 Li\n0.570165 0.866303 0.503560 Li\n0.581223 0.730941 0.164654 Li\n0.956043 0.012192 0.994611 Li\n0.068003 0.748629 0.736330 V\n0.931996 0.248629 0.263671 V\n0.038698 0.750455 0.326872 P\n0.961302 0.250455 0.673128 P\n0.529295 0.740006 0.852186 C\n0.470705 0.240006 0.147815 C\n0.918753 0.565830 0.228697 O\n0.931755 0.934049 0.223996 O\n0.533394 0.240999 0.301513 O\n0.338143 0.739029 0.339770 O\n0.918314 0.763267 0.495738 O\n0.081685 0.263267 0.504262 O\n0.342609 0.729039 0.955559 O\n0.466606 0.740999 0.698487 O\n0.068245 0.434049 0.776004 O\n0.081246 0.065830 0.771303 O\n0.767631 0.753864 0.906000 O\n0.232368 0.253864 0.094001 O\n0.661857 0.239029 0.660231 O\n0.657390 0.229039 0.044441 O\n",
"nsites": 26,
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"formula_full": "Li6 V2 P2 C2 O14",
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"spacegroup": 4
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{
"id": "jvasp-116830",
"created_at": "2022-09-04T14:38:43.480401Z",
"updated_at": "2022-09-04T14:38:43.480421Z",
"structure_string": "Mn6 O7 F5\n1.0\n8.936228 -0.000000 0.000000\n0.000000 4.620463 0.416967\n-0.000000 -0.032258 4.656417\nMn O F\n6 7 5\ndirect\n0.174254 0.980983 0.991178 Mn\n0.825747 0.980983 0.991178 Mn\n0.500000 0.011707 0.965764 Mn\n0.323124 0.511683 0.527643 Mn\n-0.000000 0.487668 0.493965 Mn\n0.676876 0.511683 0.527643 Mn\n0.834553 0.689886 0.305968 O\n0.165447 0.689886 0.305968 O\n0.500000 0.321966 0.693585 O\n0.164186 0.294064 0.695957 O\n0.339502 0.816023 0.812933 O\n0.660498 0.816023 0.812933 O\n0.835815 0.294064 0.695957 O\n0.654507 0.209622 0.197346 F\n-0.000000 0.788547 0.802409 F\n0.500000 0.717329 0.307301 F\n-0.000000 0.168256 0.174938 F\n0.345494 0.209622 0.197346 F\n",
"nsites": 18,
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],
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"density": 4.631799543333549,
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"volume": 192.3813770938094,
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
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"spacegroup": 6
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
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"volume": 299.2633901078033,
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"formula_full": "Ca4 Mg4 Ni4 H16",
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"spacegroup": 198
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{
"id": "jvasp-106886",
"created_at": "2022-09-04T14:38:09.420583Z",
"updated_at": "2022-09-04T14:38:09.420608Z",
"structure_string": "Na1 Mn1 O2\n1.0\n2.938805 0.002428 4.751902\n1.352518 2.609073 4.751903\n0.003990 0.002428 5.587229\nNa Mn O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.267095 0.267095 0.267095 O\n0.732904 0.732905 0.732904 O\n",
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"formula_full": "Na1 Mn1 O2",
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"spacegroup": 166
}
]
}