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{
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{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
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{
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"created_at": "2022-09-04T14:38:28.048230Z",
"updated_at": "2022-09-04T14:38:28.048256Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.858349 0.000000 0.000000\n-0.000000 6.579274 0.000000\n0.000000 -0.000000 6.579274\nFe Mo Cl O\n2 2 2 8\ndirect\n0.765198 0.750000 0.750000 Fe\n0.234802 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Mo\n0.000000 0.250000 0.750000 Mo\n0.720893 0.250000 0.250000 Cl\n0.279107 0.750000 0.750000 Cl\n0.219077 0.967729 0.250000 O\n0.219077 0.532270 0.250000 O\n0.219077 0.250000 0.532270 O\n0.219077 0.250000 0.967729 O\n0.780924 0.750000 0.467729 O\n0.780924 0.032271 0.750000 O\n0.780924 0.750000 0.032271 O\n0.780924 0.467729 0.750000 O\n",
"nsites": 14,
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"elements": [
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"Cl",
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],
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"density_atomic": 0.06657073925828487,
"volume": 210.30260676063727,
"volume_molar": 9.04622785791061,
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"formula_reduced": "FeMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-47600",
"created_at": "2022-09-04T14:38:13.200598Z",
"updated_at": "2022-09-04T14:38:13.200614Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n5.866814 -0.000000 -0.000000\n0.000000 5.866814 -0.000000\n0.000000 -0.000000 8.132097\nLi V Co O\n4 4 4 16\ndirect\n-0.000004 0.241303 0.000000 Li\n0.000004 0.758696 0.500000 Li\n0.241303 0.000004 0.250000 Li\n0.758696 -0.000004 0.750000 Li\n0.220520 0.500002 0.249998 V\n0.499998 0.220520 -0.000002 V\n0.500002 0.779479 0.499998 V\n0.779479 0.499998 0.749998 V\n0.743967 0.743966 0.124997 Co\n0.743966 0.256032 0.374997 Co\n0.256033 0.743967 0.874998 Co\n0.256032 0.256033 0.624997 Co\n0.730531 0.977437 0.493240 O\n0.730525 0.022561 0.006756 O\n0.733515 0.488794 0.981295 O\n0.733515 0.511204 0.518701 O\n0.511205 0.733515 0.731295 O\n0.511204 0.266485 0.768701 O\n0.488796 0.733515 0.268701 O\n0.022563 0.730531 0.243240 O\n0.266484 0.511205 0.481295 O\n0.266485 0.488796 0.018700 O\n0.269474 0.977438 0.506756 O\n0.269469 0.022563 0.993240 O\n0.977437 0.269469 0.743240 O\n0.022561 0.269474 0.256756 O\n0.488794 0.266484 0.231295 O\n0.977438 0.730525 0.756756 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
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],
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"density": 4.290740599516734,
"density_atomic": 0.10003473862199282,
"volume": 279.90276563629817,
"volume_molar": 6.020049477768138,
"formula_full": "Li4 V4 Co4 O16",
"formula_reduced": "LiVCoO4",
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"spacegroup": 95
},
{
"id": "jvasp-48293",
"created_at": "2022-09-04T14:36:15.770647Z",
"updated_at": "2022-09-04T14:36:15.770673Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.189895 0.000043 -0.000355\n-2.594975 -4.494699 0.000272\n-0.005392 0.003632 -9.308958\nLi Fe Si O\n2 2 2 8\ndirect\n0.999895 0.999902 0.210551 Li\n0.000124 0.999940 0.710542 Li\n0.333196 0.666619 0.132441 Fe\n0.666718 0.333324 0.632440 Fe\n0.333447 0.666709 0.762493 Si\n0.666602 0.333370 0.262493 Si\n0.627681 0.655984 0.702630 O\n0.028637 0.372342 0.702403 O\n0.333390 0.667210 0.936701 O\n0.655953 0.028390 0.202626 O\n0.344000 0.971354 0.702196 O\n0.666716 0.333944 0.436701 O\n0.971344 0.627446 0.202354 O\n0.372317 0.343773 0.202249 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.368567008843596,
"density_atomic": 0.06447180717247214,
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"formula_full": "Li2 Fe2 Si2 O8",
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},
{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
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"elements": [
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"Ge",
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],
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"density_atomic": 0.03381051507681705,
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"volume_molar": 17.811443411370025,
"formula_full": "K2 Ce2 Ge2 Se8",
"formula_reduced": "KCeGeSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-29333",
"created_at": "2022-09-04T14:36:36.008700Z",
"updated_at": "2022-09-04T14:36:36.008725Z",
"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
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"density": 5.708271084117095,
"density_atomic": 0.06630797599280598,
"volume": 422.2719752905417,
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"formula_full": "Tl4 Cu4 P4 O16",
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},
{
"id": "jvasp-102337",
"created_at": "2022-09-04T14:36:36.588403Z",
"updated_at": "2022-09-04T14:36:36.588432Z",
"structure_string": "In1 Ag1 Ge1 Se4\n1.0\n5.282550 0.019702 -4.439303\n-1.134054 5.159423 -4.439303\n-0.015782 -0.019702 6.900181\nIn Ag Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250001 0.750000 0.500001 Ag\n0.750000 0.250000 0.500000 Ge\n0.082629 0.121254 0.436705 Se\n0.684549 0.645924 0.563296 Se\n0.354077 0.917371 0.038625 Se\n0.878746 0.315451 0.961376 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.418491082470183,
"density_atomic": 0.037373861989916546,
"volume": 187.29667278935736,
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"formula_full": "In1 Ag1 Ge1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
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],
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"density_atomic": 0.08302535600105897,
"volume": 84.31159271284204,
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"formula_full": "Zn1 In1 Ga1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
"nsites": 28,
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],
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"formula_full": "Mg4 Al4 B4 O16",
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},
{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
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"elements": [
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],
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"density": 3.701770794227264,
"density_atomic": 0.03847984121723573,
"volume": 727.653730220133,
"volume_molar": 15.65011852830252,
"formula_full": "K4 P4 Pb4 S16",
"formula_reduced": "KPPbS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.50277776,
"spacegroup": 62
},
{
"id": "jvasp-96080",
"created_at": "2022-09-04T14:36:09.587553Z",
"updated_at": "2022-09-04T14:36:09.587579Z",
"structure_string": "Mn2 V2 Cu2 O8\n1.0\n5.237649 0.048967 0.000000\n-2.033740 4.826931 -0.000000\n-0.000000 0.000000 6.352399\nMn V Cu O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.358099 0.641901 0.750000 V\n0.641902 0.358099 0.250000 V\n0.668963 0.331037 0.750000 Cu\n0.331037 0.668963 0.250000 Cu\n0.239838 0.760162 0.971082 O\n0.760163 0.239838 0.471082 O\n0.760163 0.239838 0.028918 O\n0.239838 0.760162 0.528918 O\n0.227943 0.270872 0.750000 O\n0.772057 0.729128 0.250000 O\n0.729128 0.772057 0.750000 O\n0.270872 0.227943 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.808065904565183,
"density_atomic": 0.08683112709092367,
"volume": 161.2325034700995,
"volume_molar": 6.935463078458054,
"formula_full": "Mn2 V2 Cu2 O8",
"formula_reduced": "MnVCuO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-99132",
"created_at": "2022-09-04T14:36:17.014748Z",
"updated_at": "2022-09-04T14:36:17.014774Z",
"structure_string": "Rb4 Si4 Bi4 S16\n1.0\n6.524203 0.000000 -0.316337\n0.000000 6.757537 0.000000\n-0.149012 0.000000 16.894253\nRb Si Bi S\n4 4 4 16\ndirect\n0.248187 0.244745 0.965477 Rb\n0.748186 0.255255 0.465477 Rb\n0.251814 0.744746 0.534522 Rb\n0.751813 0.755255 0.034522 Rb\n0.955085 0.268777 0.158661 Si\n0.455085 0.231223 0.658661 Si\n0.544914 0.768778 0.341339 Si\n0.044915 0.731223 0.841339 Si\n0.961870 0.286633 0.722777 Bi\n0.038129 0.713367 0.277222 Bi\n0.461870 0.213367 0.222778 Bi\n0.538129 0.786633 0.777222 Bi\n0.865734 0.992639 0.856110 S\n0.840836 0.494854 0.864762 S\n0.340837 0.005146 0.364762 S\n0.159163 0.505146 0.135238 S\n0.180592 0.240754 0.584582 S\n0.819408 0.759247 0.415418 S\n0.623748 0.813220 0.220146 S\n0.376251 0.186781 0.779853 S\n0.680592 0.259246 0.084582 S\n0.876251 0.313220 0.279853 S\n0.134265 0.007361 0.143889 S\n0.634265 0.492639 0.643889 S\n0.659163 0.994855 0.635237 S\n0.365734 0.507361 0.356111 S\n0.319408 0.740754 0.915418 S\n0.123749 0.686781 0.720146 S\n",
"nsites": 28,
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"elements": [
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],
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"volume": 744.5075715885781,
"volume_molar": 16.012604974972124,
"formula_full": "Rb4 Si4 Bi4 S16",
"formula_reduced": "RbSiBiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
}
]
}