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{
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"results": [
{
"id": "jvasp-119389",
"created_at": "2022-09-04T14:38:52.423430Z",
"updated_at": "2022-09-04T14:38:52.423454Z",
"structure_string": "Li4 Ti5 Co3 O16\n1.0\n5.733970 -0.027825 0.031761\n2.792439 5.008140 0.031761\n-0.000394 -0.000230 9.487742\nLi Ti Co O\n4 5 3 16\ndirect\n0.332817 0.332818 0.108759 Li\n0.011324 0.011324 0.007440 Li\n0.008111 0.008111 0.503805 Li\n0.663119 0.663120 0.598093 Li\n0.824497 0.824498 0.276348 Ti\n0.651032 0.159316 0.781123 Ti\n0.335269 0.335269 0.497820 Ti\n0.159316 0.651031 0.781123 Ti\n0.654294 0.654294 0.007654 Ti\n0.343541 0.833236 0.287616 Co\n0.174624 0.174623 0.788375 Co\n0.833235 0.343542 0.287616 Co\n0.832763 0.832764 0.904816 O\n0.827012 0.335409 0.905568 O\n0.665354 0.665355 0.396115 O\n0.517455 0.967977 0.159253 O\n0.967976 0.517456 0.159253 O\n0.169778 0.169778 0.396731 O\n0.031734 0.488911 0.652690 O\n0.481999 0.481999 0.664428 O\n0.171839 0.671593 0.403280 O\n0.006928 0.006928 0.194865 O\n0.004487 0.004487 0.693612 O\n0.335845 0.335845 0.901775 O\n0.521391 0.521392 0.170850 O\n0.671593 0.171840 0.403280 O\n0.488912 0.031734 0.652690 O\n0.335409 0.827012 0.905568 O\n",
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],
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"volume_molar": 5.8757221751622986,
"formula_full": "Li4 Ti5 Co3 O16",
"formula_reduced": "Li4Ti5Co3O16",
"formula_anonymous": "A3B4C5D16",
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"spacegroup": 8
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{
"id": "jvasp-119388",
"created_at": "2022-09-04T14:38:32.195541Z",
"updated_at": "2022-09-04T14:38:32.195570Z",
"structure_string": "V3 Co1 P4 O16\n1.0\n5.728050 -0.000000 0.000000\n0.000000 4.756598 0.039538\n-0.000000 -0.004449 9.800016\nV Co P O\n3 1 4 16\ndirect\n-0.000000 0.452037 0.770268 V\n0.500000 0.564190 0.227297 V\n0.500000 0.949107 0.730698 V\n-0.000000 0.057085 0.272064 Co\n0.500000 0.130175 0.409468 P\n0.500000 0.383174 0.913343 P\n-0.000000 0.591949 0.088397 P\n-0.000000 0.890446 0.587809 P\n0.790789 0.740121 0.668295 O\n0.500000 0.815224 0.381377 O\n0.500000 0.699193 0.887707 O\n0.213834 0.736223 0.163880 O\n0.786166 0.736223 0.163880 O\n-0.000000 0.673585 0.936653 O\n0.500000 0.313686 0.064640 O\n-0.000000 0.204781 0.616366 O\n0.290895 0.235884 0.834566 O\n-0.000000 0.275722 0.104704 O\n0.209211 0.740121 0.668295 O\n0.706895 0.288216 0.336608 O\n0.293106 0.288216 0.336608 O\n0.500000 0.174784 0.564124 O\n0.709105 0.235884 0.834566 O\n-0.000000 0.823977 0.438388 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-V",
"density": 3.6794021704351376,
"density_atomic": 0.08988341591850627,
"volume": 267.01254903084515,
"volume_molar": 6.699946478958963,
"formula_full": "V3 Co1 P4 O16",
"formula_reduced": "V3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.4604958958333336,
"spacegroup": 6
},
{
"id": "jvasp-119386",
"created_at": "2022-09-04T14:38:52.638212Z",
"updated_at": "2022-09-04T14:38:52.638236Z",
"structure_string": "Li5 Mn2 Ni5 O12\n1.0\n4.993132 0.014220 0.454945\n-2.623052 4.248666 0.454945\n-0.007866 -0.014149 9.582469\nLi Mn Ni O\n5 2 5 12\ndirect\n0.830625 0.666326 0.255522 Li\n0.673823 0.834399 0.742960 Li\n0.333674 0.169375 0.744477 Li\n0.165601 0.326177 0.257039 Li\n0.084733 0.915268 0.500000 Li\n0.746850 0.253149 0.500000 Mn\n0.250160 0.749841 -0.000001 Mn\n0.581558 0.418442 -0.000001 Ni\n0.487373 0.995378 0.256677 Ni\n0.419442 0.580559 0.500000 Ni\n0.916017 0.083983 -0.000000 Ni\n0.004623 0.512627 0.743322 Ni\n0.215455 0.024106 0.118930 O\n0.033494 0.232873 0.618427 O\n0.767127 0.966506 0.381573 O\n0.878142 0.383796 0.115010 O\n0.616204 0.121858 0.884989 O\n0.707453 0.524724 0.617151 O\n0.475276 0.292547 0.382848 O\n0.528112 0.709451 0.114933 O\n0.290549 0.471889 0.885066 O\n0.401716 0.883903 0.617459 O\n0.116098 0.598285 0.382540 O\n0.975893 0.784545 0.881069 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 5.135881502205599,
"density_atomic": 0.11781712013130109,
"volume": 203.70553934142373,
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"formula_full": "Li5 Mn2 Ni5 O12",
"formula_reduced": "Li5Mn2Ni5O12",
"formula_anonymous": "A2B5C5D12",
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"spacegroup": 5
},
{
"id": "jvasp-119385",
"created_at": "2022-09-04T14:38:32.091648Z",
"updated_at": "2022-09-04T14:38:32.091684Z",
"structure_string": "Na2 Cr2 C2 S2 O14\n1.0\n6.279620 -0.000000 0.000000\n0.000000 4.803628 -0.058555\n-0.000000 -0.455336 9.038945\nNa Cr C S O\n2 2 2 2 14\ndirect\n0.608119 0.973030 0.888606 Na\n0.108119 0.026969 0.111394 Na\n0.242195 0.259909 0.664656 Cr\n0.742195 0.740090 0.335344 Cr\n0.234763 0.443043 0.917469 C\n0.734763 0.556956 0.082531 C\n0.743777 0.292797 0.578649 S\n0.243777 0.707203 0.421351 S\n0.748077 0.408386 0.199633 O\n0.427856 0.762872 0.325130 O\n0.056652 0.772037 0.328314 O\n0.745716 0.121213 0.438936 O\n0.238597 0.408291 0.458180 O\n0.738597 0.591709 0.541820 O\n0.248077 0.591614 0.800367 O\n0.556652 0.227962 0.671686 O\n0.927856 0.237128 0.674870 O\n0.745299 0.830508 0.122771 O\n0.245299 0.169492 0.877229 O\n0.711099 0.464635 0.952088 O\n0.245716 0.878787 0.561064 O\n0.211099 0.535364 0.047912 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Na-O-S",
"density": 2.816081409882046,
"density_atomic": 0.08073632349705469,
"volume": 272.49197197841903,
"volume_molar": 7.4590227782909775,
"formula_full": "Na2 Cr2 C2 S2 O14",
"formula_reduced": "NaCrCSO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 3.0269537181818174,
"spacegroup": 4
},
{
"id": "jvasp-119384",
"created_at": "2022-09-04T14:38:32.049277Z",
"updated_at": "2022-09-04T14:38:32.049306Z",
"structure_string": "Rb4 Fe4 O8\n1.0\n5.287278 0.905658 -0.540706\n1.559638 9.723772 0.490939\n0.257346 0.391832 6.513911\nRb Fe O\n4 4 8\ndirect\n0.846015 0.348402 0.013506 Rb\n0.346121 0.848413 0.513538 Rb\n0.153887 0.651605 -0.013537 Rb\n0.653983 0.151579 0.486492 Rb\n0.249828 0.498845 0.502702 Fe\n0.250175 0.001155 -0.002700 Fe\n0.749980 0.998839 0.002735 Fe\n0.750019 0.501160 0.497263 Fe\n0.998181 0.486533 0.313128 O\n0.498354 -0.013502 0.813171 O\n0.508960 0.464028 0.322642 O\n0.009093 0.964055 0.822661 O\n0.490901 0.535956 0.677335 O\n-0.008950 0.035958 0.177362 O\n0.001649 0.513501 0.686828 O\n0.501817 0.013469 0.186871 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-O-Rb",
"density": 3.5331887019663424,
"density_atomic": 0.0491077566700348,
"volume": 325.8141093169317,
"volume_molar": 12.263115174378688,
"formula_full": "Rb4 Fe4 O8",
"formula_reduced": "RbFeO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.439115625,
"spacegroup": 2
},
{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
"nsites": 30,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.565369506277157,
"density_atomic": 0.09507281652016995,
"volume": 315.5476096959368,
"volume_molar": 6.334240406901573,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.1135826988505757,
"spacegroup": 1
},
{
"id": "jvasp-119380",
"created_at": "2022-09-04T14:38:50.975959Z",
"updated_at": "2022-09-04T14:38:50.975989Z",
"structure_string": "Li5 Co2 Ni5 O12\n1.0\n4.869269 0.011357 0.880826\n-2.435908 4.315724 -0.435852\n0.015425 0.048334 9.524204\nLi Co Ni O\n5 2 5 12\ndirect\n0.166483 0.838819 0.007174 Li\n0.669970 0.834999 0.493062 Li\n0.087072 0.173436 0.249823 Li\n0.339146 0.173848 0.493675 Li\n0.836472 0.172217 0.007331 Li\n0.250837 0.501597 0.750274 Co\n0.750915 0.497409 0.250258 Co\n0.914633 0.833637 0.749422 Ni\n0.420872 0.838002 0.250078 Ni\n0.580728 0.164115 0.749655 Ni\n0.001828 0.492738 0.495427 Ni\n0.488716 0.493346 0.005374 Ni\n0.706912 0.180179 0.366748 O\n0.043597 0.801981 0.367649 O\n0.285732 0.823694 0.638306 O\n0.129212 0.521627 0.130677 O\n0.764521 0.805794 0.133367 O\n0.532452 0.812038 0.864818 O\n0.393731 0.524785 0.367356 O\n0.618650 0.500970 0.628932 O\n0.477431 0.178249 0.136376 O\n0.870011 0.493142 0.864705 O\n0.224521 0.188783 0.866152 O\n0.964381 0.192233 0.633370 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.288143473084886,
"density_atomic": 0.119790799688013,
"volume": 200.34927609220716,
"volume_molar": 5.027214757464059,
"formula_full": "Li5 Co2 Ni5 O12",
"formula_reduced": "Li5Co2Ni5O12",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.2876164916666664,
"spacegroup": 5
},
{
"id": "jvasp-119378",
"created_at": "2022-09-04T14:38:50.964060Z",
"updated_at": "2022-09-04T14:38:50.964081Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.508950 -0.013239 -0.093556\n-0.172441 7.146719 -1.894603\n0.003091 -0.001592 7.435338\nFe O F\n8 10 6\ndirect\n0.497685 0.405550 0.141479 Fe\n0.508446 0.123026 0.370553 Fe\n0.456847 0.862053 0.633913 Fe\n0.507994 0.619949 0.873356 Fe\n0.993762 0.763737 0.261310 Fe\n0.024875 0.484725 0.480769 Fe\n0.072056 0.241224 0.740135 Fe\n0.954909 0.996068 0.994591 Fe\n0.799118 0.980788 0.228265 O\n0.681693 0.838961 0.843926 O\n0.703169 0.354129 0.340156 O\n0.701787 0.607271 0.103332 O\n0.314717 0.410235 0.908862 O\n0.304553 0.901358 0.411937 O\n0.193516 0.010571 0.778723 O\n0.201919 0.532318 0.278375 O\n0.207107 0.272649 0.508483 O\n0.291357 0.640738 0.647671 O\n0.787561 0.718295 0.487806 F\n0.207863 0.783170 0.029171 F\n0.291906 0.163952 0.136123 F\n0.697503 0.089740 0.617615 F\n0.789452 0.241172 0.975969 F\n0.810206 0.458322 0.707472 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density_atomic": 0.10017975889939201,
"volume": 239.56935276818334,
"volume_molar": 6.011334850633732,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 2.437333362291666,
"spacegroup": 1
},
{
"id": "jvasp-119377",
"created_at": "2022-09-04T14:38:50.946916Z",
"updated_at": "2022-09-04T14:38:50.946932Z",
"structure_string": "Dy2 W2 O8\n1.0\n4.806289 -0.008091 -4.564568\n-0.891693 4.722856 -4.564568\n0.006718 0.008091 6.628398\nDy W O\n2 2 8\ndirect\n0.250001 0.750001 0.500001 Dy\n0.500001 0.500001 0.000000 Dy\n0.000000 0.000000 0.000000 W\n0.750001 0.250000 0.500000 W\n0.090217 0.512614 0.933194 O\n0.907024 0.340217 0.077603 O\n0.262615 0.829421 0.922399 O\n0.170579 0.092977 0.433193 O\n0.579421 0.157023 0.066807 O\n0.487387 0.420579 0.577603 O\n0.842978 0.909785 0.422399 O\n0.659785 0.737387 0.566808 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"W",
"O"
],
"chemical_system": "Dy-O-W",
"density": 9.038784415347855,
"density_atomic": 0.07959226558910991,
"volume": 150.7684184032309,
"volume_molar": 7.566238648223591,
"formula_full": "Dy2 W2 O8",
"formula_reduced": "DyWO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 3.0249467500000007,
"spacegroup": 88
},
{
"id": "jvasp-119376",
"created_at": "2022-09-04T14:38:50.751367Z",
"updated_at": "2022-09-04T14:38:50.751391Z",
"structure_string": "Na8 Mn4 O12\n1.0\n9.328777 -0.001504 3.521269\n7.928251 4.918385 1.857765\n-0.001156 0.004059 5.379035\nNa Mn O\n8 4 12\ndirect\n0.994146 0.994146 0.505854 Na\n0.422510 0.422511 0.577490 Na\n0.827489 0.827489 0.672511 Na\n0.255853 0.255854 0.744146 Na\n0.744147 0.744146 0.255854 Na\n0.672510 0.672511 0.827490 Na\n0.577489 0.577489 0.422511 Na\n0.505853 0.505854 0.994146 Na\n0.165795 0.165795 0.334205 Mn\n0.084204 0.084205 0.915795 Mn\n0.915796 0.915795 0.084205 Mn\n0.334205 0.334205 0.165796 Mn\n0.196455 0.803544 0.803545 O\n0.155582 0.658139 0.296548 O\n0.658139 0.155582 0.889731 O\n0.094418 0.591860 0.953454 O\n0.591860 0.094419 0.360268 O\n0.053545 0.446455 0.446456 O\n0.446455 0.053545 0.053545 O\n0.360269 0.953453 0.591861 O\n0.953453 0.360269 0.094419 O\n0.889731 0.296547 0.658139 O\n0.296548 0.889731 0.155582 O\n0.803544 0.196456 0.196456 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-O",
"density": 4.005664358615745,
"density_atomic": 0.09719322171185203,
"volume": 246.93080008349355,
"volume_molar": 6.196050150342576,
"formula_full": "Na8 Mn4 O12",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 1.5396126235632184,
"spacegroup": 70
},
{
"id": "jvasp-119375",
"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.9085647924642473,
"density_atomic": 0.09850966045806203,
"volume": 304.53866007153414,
"volume_molar": 6.113248926041901,
"formula_full": "Li6 Mn2 P4 H2 O16",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.679279749425288,
"spacegroup": 4
},
{
"id": "jvasp-119374",
"created_at": "2022-09-04T14:38:31.849848Z",
"updated_at": "2022-09-04T14:38:31.849882Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.381804 0.041395 -5.390725\n-1.087855 5.753383 -5.958541\n-0.029445 -0.041395 8.353830\nMn O F\n6 4 10\ndirect\n0.108207 0.108207 -0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 -0.000000 -0.000001 Mn\n0.891793 0.891792 -0.000001 Mn\n0.199549 0.976181 0.776631 O\n0.199549 0.422918 0.223369 O\n0.800450 0.023818 0.223368 O\n0.800450 0.577081 0.776630 O\n0.552932 0.853222 0.699711 F\n0.000000 0.195961 0.195961 F\n0.000000 0.804039 0.804039 F\n0.447067 0.146778 0.300288 F\n0.153511 0.853222 0.300288 F\n0.118864 0.330872 0.787992 F\n0.457120 0.669128 0.787992 F\n0.881135 0.669127 0.212007 F\n0.542880 0.330872 0.212007 F\n0.846489 0.146778 0.699710 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.183865676633854,
"density_atomic": 0.06570720341289797,
"volume": 304.38063045115246,
"volume_molar": 9.165115005971911,
"formula_full": "Mn6 O4 F10",
"formula_reduced": "Mn3O2F5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 1.7929710136637926,
"spacegroup": 71
}
]
}