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{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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],
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"formula_full": "H16 N4 Cl4 O4",
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{
"id": "jvasp-43660",
"created_at": "2022-09-04T14:36:13.421364Z",
"updated_at": "2022-09-04T14:36:13.421386Z",
"structure_string": "Na4 Ni4 P4 O16\n1.0\n4.957976 -0.000000 0.000000\n-0.000000 6.137619 0.000000\n0.000000 0.000000 10.117489\nNa Ni P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.511602 0.250000 0.219841 Ni\n0.011601 0.750000 0.280159 Ni\n0.988400 0.250000 0.719841 Ni\n0.488399 0.750000 0.780159 Ni\n0.439958 0.250000 0.892300 P\n0.939958 0.750000 0.607700 P\n0.060043 0.250000 0.392300 P\n0.560043 0.750000 0.107700 P\n0.303934 0.050931 0.820554 O\n0.303934 0.449069 0.820554 O\n0.803935 0.550931 0.679446 O\n0.803935 0.949069 0.679446 O\n0.249338 0.750000 0.613287 O\n0.159855 0.250000 0.537776 O\n0.840146 0.750000 0.462224 O\n0.250663 0.750000 0.113287 O\n0.196066 0.050931 0.320554 O\n0.196066 0.449069 0.320554 O\n0.696067 0.550931 0.179446 O\n0.696067 0.949069 0.179446 O\n0.749338 0.250000 0.886713 O\n0.340146 0.250000 0.037776 O\n0.750663 0.250000 0.386713 O\n0.659855 0.750000 0.962224 O\n",
"nsites": 28,
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"Ni",
"P",
"O"
],
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"density_atomic": 0.09094544340787679,
"volume": 307.87688696424476,
"volume_molar": 6.621706964461754,
"formula_full": "Na4 Ni4 P4 O16",
"formula_reduced": "NaNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-112799",
"created_at": "2022-09-04T14:38:44.356655Z",
"updated_at": "2022-09-04T14:38:44.356683Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.519033 -0.496826 2.554404\n-1.900833 7.856735 -3.451476\n-0.009732 -0.560040 5.046163\nLi Co P O\n2 2 2 8\ndirect\n0.137605 0.477558 0.050248 Li\n0.437902 0.248942 0.525259 Li\n0.015074 0.077426 0.086684 Co\n0.560430 0.649086 0.488818 Co\n0.883825 0.619051 0.789273 P\n0.691678 0.107462 0.786231 P\n0.139494 0.547312 0.472074 O\n0.007011 0.206423 0.850884 O\n0.436014 0.179203 0.103443 O\n0.623951 0.903849 0.690248 O\n0.860376 0.568859 0.056469 O\n0.568504 0.520088 0.724605 O\n0.715139 0.157664 0.519037 O\n0.951527 0.822663 0.885239 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
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"density": 3.1690740007789677,
"density_atomic": 0.08305623762240301,
"volume": 168.56048866128432,
"volume_molar": 7.250678494947416,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
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"spacegroup": 2
},
{
"id": "jvasp-42240",
"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.940969582737352,
"density_atomic": 0.10790413121632667,
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"formula_full": "Li2 Mn2 Si2 O8",
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{
"id": "jvasp-50709",
"created_at": "2022-09-04T14:35:52.704375Z",
"updated_at": "2022-09-04T14:35:52.704401Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 7.808902 0.072711\n5.291983 0.000000 0.000000\n0.000000 -2.096183 -8.122209\nLi Cu P O\n4 4 4 16\ndirect\n0.036690 0.856157 0.928817 Li\n0.503386 0.320132 0.722427 Li\n0.036689 0.143843 0.428817 Li\n0.503386 0.679868 0.222427 Li\n0.120026 0.333469 0.798783 Cu\n0.623736 0.830756 0.606073 Cu\n0.120026 0.666530 0.298783 Cu\n0.623736 0.169243 0.106073 Cu\n0.260624 0.182278 0.179528 P\n0.752397 0.336600 0.480512 P\n0.260624 0.817722 0.679528 P\n0.752397 0.663400 0.980512 P\n0.423109 0.338753 0.164061 O\n0.779194 0.198635 0.324351 O\n0.309653 0.905982 0.232853 O\n0.179452 0.306520 0.311238 O\n0.683534 0.608668 0.437395 O\n0.944074 0.321956 0.592624 O\n0.622366 0.193884 0.559574 O\n0.683534 0.391332 0.937395 O\n0.423109 0.661246 0.664061 O\n0.779194 0.801364 0.824352 O\n0.309654 0.094018 0.732853 O\n0.179452 0.693479 0.811238 O\n0.622365 0.806116 0.059574 O\n0.122959 0.181150 0.007965 O\n0.122959 0.818850 0.507965 O\n0.944074 0.678043 0.092624 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.282162876018658,
"density_atomic": 0.08362196158102281,
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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"spacegroup": 7
},
{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.48083157040099,
"density_atomic": 0.10619355378864952,
"volume": 131.83474420550363,
"volume_molar": 5.670909904743838,
"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
"nsites": 28,
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],
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"density": 4.775485203630009,
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"volume": 344.43438168894806,
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"formula_full": "Li4 Mn4 Sb4 O16",
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{
"id": "jvasp-43133",
"created_at": "2022-09-04T14:37:10.010099Z",
"updated_at": "2022-09-04T14:37:10.010126Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.927633 -0.000000 0.000000\n-0.000000 5.927633 -0.000000\n-0.000000 0.000000 8.297680\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.228198 0.000000 Li\n0.000000 0.771802 0.500000 Li\n0.228198 0.000000 0.250000 Li\n0.771802 0.000000 0.750000 Li\n0.222748 0.500000 0.250000 Ti\n0.500000 0.222748 0.000000 Ti\n0.500000 0.777251 0.500000 Ti\n0.777251 0.500000 0.750000 Ti\n0.743732 0.743732 0.125000 Fe\n0.743732 0.256267 0.375000 Fe\n0.256267 0.743732 0.875000 Fe\n0.256267 0.256267 0.625000 Fe\n0.736604 0.987610 0.495050 O\n0.736604 0.012390 0.004950 O\n0.736510 0.487233 0.986254 O\n0.736510 0.512766 0.513746 O\n0.512766 0.736510 0.736254 O\n0.512766 0.263489 0.763745 O\n0.487233 0.736510 0.263746 O\n0.012390 0.736604 0.245050 O\n0.263489 0.512766 0.486254 O\n0.263489 0.487233 0.013746 O\n0.263395 0.987610 0.504950 O\n0.263395 0.012390 0.995050 O\n0.987610 0.263395 0.745050 O\n0.012390 0.263395 0.254950 O\n0.487233 0.263489 0.236254 O\n0.987610 0.736604 0.754950 O\n",
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"elements": [
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],
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"density_atomic": 0.09603703309700973,
"volume": 291.55419630379885,
"volume_molar": 6.270644318964816,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-10884",
"created_at": "2022-09-04T14:37:10.720637Z",
"updated_at": "2022-09-04T14:37:10.720660Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n0.000000 6.915940 -0.000301\n7.071308 0.000000 0.000000\n0.000000 -2.755940 -8.482077\nK Pr Ge Se\n2 2 2 8\ndirect\n0.254933 0.495468 0.062229 K\n0.745067 0.995469 0.937771 K\n0.230644 0.498494 0.554135 Pr\n0.769356 -0.001506 0.445866 Pr\n0.217628 0.968122 0.315143 Ge\n0.782372 0.468122 0.684857 Ge\n0.009018 0.243814 0.278971 Se\n0.965115 0.724395 0.264921 Se\n0.582323 0.462525 0.855304 Se\n0.417677 0.962525 0.144696 Se\n0.423678 0.910483 0.580654 Se\n0.576322 0.410483 0.419346 Se\n0.034885 0.224395 0.735079 Se\n0.990983 0.743814 0.721030 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
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"density": 4.551342369380662,
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"volume": 414.8196519510225,
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"formula_full": "K2 Pr2 Ge2 Se8",
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},
{
"id": "jvasp-26767",
"created_at": "2022-09-04T14:38:29.141957Z",
"updated_at": "2022-09-04T14:38:29.141978Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.693170 0.000000 0.000000\n0.000000 10.876261 0.000000\n0.000000 0.000000 10.979492\nBa Sn Hg S\n4 4 4 16\ndirect\n0.037375 0.000000 0.500000 Ba\n0.537375 0.500000 0.000000 Ba\n0.569645 0.500000 0.500000 Ba\n0.069645 0.000000 0.000000 Ba\n0.537320 0.790305 0.262836 Sn\n0.037320 0.290305 0.237164 Sn\n0.037320 0.709695 0.762836 Sn\n0.537320 0.209695 0.737163 Sn\n0.517729 0.824725 0.694125 Hg\n0.017729 0.324725 0.805875 Hg\n0.517729 0.175275 0.305875 Hg\n0.017729 0.675275 0.194125 Hg\n0.249083 0.274794 0.421319 S\n0.840738 0.903777 0.756276 S\n0.297261 0.951345 0.255983 S\n0.340738 0.403777 0.743724 S\n0.840738 0.096223 0.243724 S\n0.340738 0.596223 0.256276 S\n0.797261 0.548655 0.755983 S\n0.249083 0.725206 0.578680 S\n0.763960 0.233905 0.571010 S\n0.749083 0.774794 0.078681 S\n0.297261 0.048655 0.744017 S\n0.797261 0.451345 0.244017 S\n0.749083 0.225206 0.921319 S\n0.763960 0.766095 0.428990 S\n0.263960 0.733905 0.928990 S\n0.263960 0.266095 0.071010 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S-Sn",
"density": 4.860571477936915,
"density_atomic": 0.035031949653531284,
"volume": 799.2703882290933,
"volume_molar": 17.190424225769455,
"formula_full": "Ba4 Sn4 Hg4 S16",
"formula_reduced": "BaSnHgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.8609046099999997,
"spacegroup": 34
}
]
}