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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=56",
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"results": [
{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Mn",
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"O"
],
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"density": 5.215849750362551,
"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
"volume_molar": 8.957966169482866,
"formula_full": "Sr4 Mn2 Cu2 S2 O6",
"formula_reduced": "Sr2MnCuSO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.453163851422414,
"spacegroup": 129
},
{
"id": "jvasp-42975",
"created_at": "2022-09-04T14:37:27.058164Z",
"updated_at": "2022-09-04T14:37:27.058179Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
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],
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"density": 3.294157597240715,
"density_atomic": 0.0984388210351764,
"volume": 243.8062519198983,
"volume_molar": 6.117648196790199,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy_above_hull": 3.4060037315613023,
"spacegroup": 1
},
{
"id": "jvasp-52438",
"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Mn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 2.489985162470236,
"density_atomic": 0.11288826813328168,
"volume": 248.03285995088316,
"volume_molar": 5.334602841891375,
"formula_full": "Mn2 P2 H12 N2 O10",
"formula_reduced": "MnPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 3.4279566779556654,
"spacegroup": 31
},
{
"id": "jvasp-43954",
"created_at": "2022-09-04T14:37:30.054222Z",
"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.4198858082506667,
"density_atomic": 0.1020046601740986,
"volume": 235.2833680249265,
"volume_molar": 5.903789836387461,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.1267832423371646,
"spacegroup": 1
},
{
"id": "jvasp-35164",
"created_at": "2022-09-04T14:37:30.115888Z",
"updated_at": "2022-09-04T14:37:30.115925Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n-0.022028 0.000000 -5.621906\n-2.930408 -4.903149 0.241172\n-2.930408 4.903149 0.241172\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.625653 0.988358 0.332416 Li\n0.625653 0.332416 0.988358 Li\n0.374349 0.011643 0.667585 Li\n0.374349 0.667585 0.011643 Li\n0.000000 0.322235 0.677765 Ca\n0.000000 0.677765 0.322235 Ca\n0.000000 0.000000 0.000000 Mg\n0.367998 0.319813 0.319813 Si\n0.632003 0.680188 0.680188 Si\n0.311345 0.623190 0.623190 N\n0.688656 0.376811 0.376811 N\n0.253009 0.031066 0.320787 N\n0.253009 0.320787 0.031066 N\n0.746992 0.968935 0.679214 N\n0.746992 0.679214 0.968935 N\n",
"nsites": 15,
"nelements": 5,
"elements": [
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"Ca",
"Mg",
"Si",
"N"
],
"chemical_system": "Ca-Li-Mg-N-Si",
"density": 2.799349534155022,
"density_atomic": 0.0928184852285476,
"volume": 161.6057400965486,
"volume_molar": 6.488083429902612,
"formula_full": "Li4 Ca2 Mg1 Si2 N6",
"formula_reduced": "Li4Ca2Mg(SiN3)2",
"formula_anonymous": "AB2C2D4E6",
"energy_above_hull": 3.091970439333333,
"spacegroup": 12
},
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
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"elements": [
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"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Hg-O-S",
"density": 4.438521151104537,
"density_atomic": 0.06879974973397138,
"volume": 261.6288586746429,
"volume_molar": 8.753143410093593,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.5789406608333336,
"spacegroup": 2
},
{
"id": "jvasp-44490",
"created_at": "2022-09-04T14:37:30.689938Z",
"updated_at": "2022-09-04T14:37:30.689970Z",
"structure_string": "Na4 Sn2 B2 As2 O14\n1.0\n0.000000 5.422206 0.048796\n6.920589 0.000000 0.000000\n0.000000 -0.542739 -9.588416\nNa Sn B As O\n4 2 2 2 14\ndirect\n0.766707 0.490799 0.175554 Na\n0.766707 0.009201 0.175554 Na\n0.233293 0.509201 0.824446 Na\n0.233293 0.990799 0.824446 Na\n0.220823 0.250000 0.341825 Sn\n0.779177 0.750000 0.658175 Sn\n0.285711 0.250000 0.081914 B\n0.714289 0.750000 0.918086 B\n0.266239 0.750000 0.429957 As\n0.733761 0.250000 0.570043 As\n0.523245 0.750000 0.805173 O\n0.822390 0.054306 0.669159 O\n0.822390 0.445694 0.669159 O\n0.137174 0.750000 0.588601 O\n0.413282 0.250000 0.536331 O\n0.586718 0.750000 0.463669 O\n0.051176 0.250000 0.141562 O\n0.177610 0.554306 0.330841 O\n0.177610 0.945694 0.330841 O\n0.476756 0.250000 0.194827 O\n0.948825 0.750000 0.858438 O\n0.671516 0.750000 0.051333 O\n0.862827 0.250000 0.411399 O\n0.328485 0.250000 0.948667 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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],
"chemical_system": "As-B-Na-O-Sn",
"density": 3.346910678903225,
"density_atomic": 0.06673698539278303,
"volume": 359.62067897953585,
"volume_molar": 9.023693120923076,
"formula_full": "Na4 Sn2 B2 As2 O14",
"formula_reduced": "Na2SnBAsO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.153013211111111,
"spacegroup": 11
},
{
"id": "jvasp-44569",
"created_at": "2022-09-04T14:37:30.928382Z",
"updated_at": "2022-09-04T14:37:30.928408Z",
"structure_string": "Li2 Mg1 Cu2 Si4 O12\n1.0\n5.234538 0.029784 -0.003597\n0.741723 5.701410 0.025720\n1.293021 0.601136 7.367845\nLi Mg Cu Si O\n2 1 2 4 12\ndirect\n0.918230 0.756796 0.413585 Li\n0.081769 0.243204 0.586416 Li\n0.000000 0.000000 0.000000 Mg\n0.494240 0.835232 0.183604 Cu\n0.505759 0.164768 0.816396 Cu\n0.304037 0.774445 0.626587 Si\n0.784539 0.585960 0.815878 Si\n0.215460 0.414040 0.184123 Si\n0.695963 0.225555 0.373414 Si\n0.401406 0.355704 0.348542 O\n0.761480 0.319671 0.907958 O\n0.914105 0.420059 0.306862 O\n0.085894 0.579941 0.693138 O\n0.238520 0.680329 0.092042 O\n0.770930 -0.000316 0.249971 O\n0.269600 0.859616 0.418872 O\n0.737172 0.797301 0.949363 O\n0.730400 0.140384 0.581128 O\n0.229070 0.000316 0.750029 O\n0.598594 0.644296 0.651458 O\n0.262827 0.202699 0.050637 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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"O"
],
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"density": 3.5499252745786625,
"density_atomic": 0.09559794530442375,
"volume": 219.66999325275492,
"volume_molar": 6.299445810077812,
"formula_full": "Li2 Mg1 Cu2 Si4 O12",
"formula_reduced": "Li2MgCu2(SiO3)4",
"formula_anonymous": "AB2C2D4E12",
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"spacegroup": 2
},
{
"id": "jvasp-21448",
"created_at": "2022-09-04T14:37:31.567832Z",
"updated_at": "2022-09-04T14:37:31.567855Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n8.522503 -0.000000 4.920470\n2.840835 8.035093 4.920470\n-0.000000 -0.000000 9.840938\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.907484 0.342515 0.342516 Na\n0.092515 0.657484 0.092516 Na\n0.092515 0.092515 0.657485 Na\n0.657484 0.657484 0.092516 Na\n0.657484 0.092515 0.657485 Na\n0.092515 0.657484 0.657485 Na\n0.342515 0.907484 0.907485 Na\n0.907484 0.342515 0.907485 Na\n0.657484 0.092515 0.092516 Na\n0.342515 0.907484 0.342516 Na\n0.342515 0.342515 0.907485 Na\n0.907484 0.907484 0.342516 Na\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.718052 0.345843 0.718053 C\n0.345842 0.718052 0.718053 C\n0.718052 0.718052 0.718053 C\n0.281947 0.654157 0.281948 C\n0.281947 0.281947 0.654158 C\n0.654157 0.281947 0.281948 C\n0.281947 0.281947 0.281948 C\n0.718052 0.718052 0.345843 C\n0.874999 0.875000 0.875001 S\n0.125000 0.125000 0.125000 S\n0.309386 0.396917 0.138115 O\n0.936912 0.936912 0.689263 O\n0.063087 0.310737 0.063088 O\n0.063087 0.063087 0.310738 O\n0.936912 0.936912 0.936913 O\n0.689262 0.936912 0.936913 O\n0.936912 0.689262 0.936913 O\n0.310737 0.063087 0.063088 O\n0.063087 0.063087 0.063088 O\n0.603082 0.690613 0.344420 O\n0.344419 0.861885 0.603083 O\n0.861885 0.344419 0.690614 O\n0.690613 0.344419 0.603083 O\n0.690613 0.861885 0.344420 O\n0.861885 0.603082 0.344420 O\n0.344419 0.603082 0.690614 O\n0.603082 0.344419 0.861885 O\n0.861884 0.690613 0.603083 O\n0.690613 0.603082 0.861886 O\n0.396917 0.309386 0.655581 O\n0.655581 0.138115 0.396918 O\n0.138115 0.655581 0.309387 O\n0.309386 0.655581 0.396918 O\n0.309386 0.138115 0.655581 O\n0.138115 0.396917 0.655581 O\n0.655581 0.396917 0.309387 O\n0.396917 0.655581 0.138115 O\n0.655581 0.309386 0.138115 O\n0.344419 0.690613 0.861886 O\n0.138115 0.309386 0.396918 O\n0.603082 0.861885 0.690614 O\n0.396917 0.138115 0.309387 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.5756855152407017,
"density_atomic": 0.08606635833648088,
"volume": 673.8986187058828,
"volume_molar": 6.997090241062749,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy_above_hull": 2.529784072413793,
"spacegroup": 203
},
{
"id": "jvasp-28537",
"created_at": "2022-09-04T14:37:33.168665Z",
"updated_at": "2022-09-04T14:37:33.168674Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.354611 0.000000 0.000000\n-1.677305 2.904995 -0.001812\n0.000000 -0.019128 26.435489\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.666963 0.333924 0.523646 Te\n0.667289 0.334579 0.668011 Te\n0.332073 0.664145 0.103242 Mo\n0.333789 0.667577 0.595914 W\n0.667519 0.335037 0.341817 W\n0.664574 0.329146 0.040338 Se\n0.666216 0.332431 0.166197 Se\n0.334311 0.668622 0.399418 S\n0.333865 0.667729 0.284258 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.064625815824116,
"density_atomic": 0.03493556739934264,
"volume": 257.61711258679446,
"volume_molar": 17.23785015758271,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.9288420185185178,
"spacegroup": 156
},
{
"id": "jvasp-28996",
"created_at": "2022-09-04T14:37:44.845566Z",
"updated_at": "2022-09-04T14:37:44.845592Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.405160 -0.000001 -0.000001\n-1.702580 2.948960 -0.000005\n-0.000016 -0.000089 36.586390\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.666632 0.333257 0.042747 Te\n0.666645 0.333293 0.419420 Te\n0.666672 0.333348 0.145258 Te\n0.666669 0.333334 0.522655 Te\n0.333319 0.666637 0.093968 Mo\n0.666667 0.333334 0.282097 Mo\n0.333324 0.666649 0.471014 W\n0.666691 0.333383 0.655812 W\n0.333347 0.666688 0.327184 Se\n0.333320 0.666645 0.237023 Se\n0.333319 0.666642 0.697001 S\n0.333394 0.666790 0.614570 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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],
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"density": 5.839680433240021,
"density_atomic": 0.03266294617646205,
"volume": 367.3887816233668,
"volume_molar": 18.43722463817347,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.4625124666666665,
"spacegroup": 156
},
{
"id": "jvasp-29003",
"created_at": "2022-09-04T14:37:45.144268Z",
"updated_at": "2022-09-04T14:37:45.144288Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.346311 -0.000000 0.000000\n-1.673156 2.897486 -0.004145\n0.000004 -0.049406 34.024368\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666175 0.332350 0.026484 Te\n0.668325 0.336650 0.138169 Te\n0.333859 0.667720 0.082261 Mo\n0.666699 0.333402 0.286815 Mo\n0.333259 0.666522 0.473152 W\n0.666152 0.332308 0.660662 W\n0.334152 0.668306 0.335802 Se\n0.333797 0.667598 0.709852 Se\n0.332530 0.665062 0.237819 Se\n0.331804 0.663613 0.611415 Se\n0.665990 0.331982 0.428346 S\n0.667244 0.334490 0.517973 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.013704090718572,
"density_atomic": 0.036375119937535984,
"volume": 329.89581946689435,
"volume_molar": 16.555658841376548,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.5269717333333337,
"spacegroup": 156
}
]
}