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{
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{
"id": "jvasp-59576",
"created_at": "2022-09-04T14:36:59.185481Z",
"updated_at": "2022-09-04T14:36:59.185502Z",
"structure_string": "Sr3 Mn2 O7\n1.0\n3.764384 0.000000 -0.698612\n-0.129652 3.762150 -0.698612\n-0.013150 -0.013610 10.420414\nSr Mn O\n3 2 7\ndirect\n0.499999 0.500000 0.000000 Sr\n0.316991 0.316993 0.633983 Sr\n0.683009 0.683007 0.366015 Sr\n0.097037 0.097037 0.194074 Mn\n0.902962 0.902963 0.805926 Mn\n0.904502 0.404504 0.809007 O\n0.404504 0.904504 0.809007 O\n0.095498 0.595496 0.190993 O\n0.595496 0.095496 0.190993 O\n0.807985 0.807987 0.615972 O\n0.000000 0.000000 0.000000 O\n0.192013 0.192013 0.384028 O\n",
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"volume": 147.50416340572016,
"volume_molar": 7.402423622627398,
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{
"id": "jvasp-9382",
"created_at": "2022-09-04T14:38:13.578028Z",
"updated_at": "2022-09-04T14:38:13.578047Z",
"structure_string": "K3 Zn2 F7\n1.0\n4.016945 -0.000000 -0.756551\n-0.142488 4.014418 -0.756551\n-0.006168 -0.006391 11.009619\nK Zn F\n3 2 7\ndirect\n0.315320 0.315321 0.630641 K\n0.684680 0.684680 0.369359 K\n0.500000 0.500000 0.000000 K\n0.097002 0.097002 0.194004 Zn\n0.902998 0.902999 0.805996 Zn\n0.000000 0.000000 0.000000 F\n0.404896 0.904897 0.809791 F\n0.904896 0.404896 0.809791 F\n0.595105 0.095104 0.190209 F\n0.095104 0.595104 0.190209 F\n0.192899 0.192899 0.385799 F\n0.807102 0.807102 0.614202 F\n",
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"volume": 177.49892826238,
"volume_molar": 8.90769608954329,
"formula_full": "K3 Zn2 F7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-46527",
"created_at": "2022-09-04T14:38:15.901949Z",
"updated_at": "2022-09-04T14:38:15.901973Z",
"structure_string": "Ba3 Ti2 O7\n1.0\n4.058439 0.002591 0.000260\n-0.012696 4.058595 -0.000607\n-2.024559 -2.028192 10.697567\nBa Ti O\n3 2 7\ndirect\n0.439695 0.428916 0.367399 Ba\n0.257558 0.243565 0.999924 Ba\n0.072072 0.061565 0.632446 Ba\n0.864129 0.826912 0.189861 Ti\n0.674082 0.637085 0.809983 Ti\n0.931856 0.942673 0.373305 O\n0.842092 0.356697 0.188746 O\n0.144326 0.659186 0.811100 O\n0.653140 0.167996 0.811099 O\n0.333274 0.847864 0.188747 O\n0.744401 0.756732 0.999924 O\n0.558258 0.569463 0.626540 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.840157585168121,
"density_atomic": 0.06810322050340553,
"volume": 176.20312095813347,
"volume_molar": 8.84266663967655,
"formula_full": "Ba3 Ti2 O7",
"formula_reduced": "Ba3Ti2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.146005756388889,
"spacegroup": 42
},
{
"id": "jvasp-117347",
"created_at": "2022-09-04T14:38:26.483302Z",
"updated_at": "2022-09-04T14:38:26.483321Z",
"structure_string": "Sb4 Cl14 F6\n1.0\n7.476133 0.035048 6.368280\n3.616891 6.543080 6.368280\n0.048542 0.028785 12.698373\nSb Cl F\n4 14 6\ndirect\n0.243785 0.212183 0.821663 Sb\n0.787817 0.756215 0.178337 Sb\n0.011065 0.890586 0.276460 Sb\n0.109414 -0.011065 0.723540 Sb\n0.099341 0.450329 0.189279 Cl\n0.549670 0.900659 0.810721 Cl\n0.289891 0.135124 0.479326 Cl\n0.864876 0.710109 0.520674 Cl\n0.600743 0.650011 0.431863 Cl\n0.349989 0.399257 0.568137 Cl\n0.701269 0.697760 0.083765 Cl\n0.310649 0.605881 0.208363 Cl\n0.394118 0.689351 0.791637 Cl\n0.787255 0.282265 0.738899 Cl\n0.717735 0.212745 0.261101 Cl\n0.041077 0.839201 0.688024 Cl\n0.160799 -0.041077 0.311975 Cl\n0.302239 0.298731 0.916235 Cl\n0.119083 0.042452 0.038132 F\n0.144257 0.116838 0.787929 F\n0.883162 0.855743 0.212071 F\n-0.037603 0.423195 0.855231 F\n0.576805 0.037602 0.144768 F\n0.957547 0.880918 0.961868 F\n",
"nsites": 24,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 2.9541534481485576,
"density_atomic": 0.0389082012697363,
"volume": 616.8365336042341,
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"formula_full": "Sb4 Cl14 F6",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 5
},
{
"id": "jvasp-112321",
"created_at": "2022-09-04T14:38:26.538753Z",
"updated_at": "2022-09-04T14:38:26.538780Z",
"structure_string": "Sr6 Sn4 S14\n1.0\n4.009073 -0.000000 0.000000\n0.000000 11.522635 0.000000\n-0.000000 -0.000000 12.808981\nSr Sn S\n6 4 14\ndirect\n0.500000 0.115269 0.150647 Sr\n0.500000 0.884730 0.849353 Sr\n0.500000 0.384731 0.650647 Sr\n0.500000 0.615269 0.349353 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.282694 0.394115 Sn\n-0.000000 0.717306 0.605885 Sn\n-0.000000 0.217306 0.894115 Sn\n-0.000000 0.782694 0.105885 Sn\n-0.000000 0.797484 0.430455 S\n-0.000000 0.202515 0.569545 S\n-0.000000 0.702515 0.930455 S\n-0.000000 0.297484 0.069545 S\n-0.000000 0.580739 0.176708 S\n-0.000000 0.419260 0.823292 S\n0.500000 0.647338 0.706551 S\n-0.000000 0.080740 0.323292 S\n0.500000 0.852662 0.206551 S\n0.500000 0.147338 0.793449 S\n0.000000 0.000000 0.000000 S\n0.500000 0.352662 0.293449 S\n-0.000000 0.919260 0.676708 S\n-0.000000 0.500000 0.500000 S\n",
"nsites": 24,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Sr",
"density": 4.067691217754433,
"density_atomic": 0.04056027500810372,
"volume": 591.7119643593376,
"volume_molar": 14.847386411450142,
"formula_full": "Sr6 Sn4 S14",
"formula_reduced": "Sr3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.141822694166667,
"spacegroup": 55
},
{
"id": "jvasp-98004",
"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.214811128904916,
"density_atomic": 0.08903273511199043,
"volume": 269.56377303035157,
"volume_molar": 6.763962437439454,
"formula_full": "Ca6 Mn4 O14",
"formula_reduced": "Ca3Mn2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.2226558535632184,
"spacegroup": 63
},
{
"id": "jvasp-86676",
"created_at": "2022-09-04T14:35:41.147129Z",
"updated_at": "2022-09-04T14:35:41.147162Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-Mn-Rb",
"density": 2.8678366924624665,
"density_atomic": 0.03372870529178706,
"volume": 355.78003650564085,
"volume_molar": 17.854645495290896,
"formula_full": "Rb3 Mn2 Cl7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-19302",
"created_at": "2022-09-04T14:37:16.346309Z",
"updated_at": "2022-09-04T14:37:16.346336Z",
"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
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"density_atomic": 0.1020827496825955,
"volume": 235.10338499524036,
"volume_molar": 5.899273656640872,
"formula_full": "Mn4 Zn6 O14",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 36
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{
"id": "jvasp-10711",
"created_at": "2022-09-04T14:37:17.242874Z",
"updated_at": "2022-09-04T14:37:17.242894Z",
"structure_string": "Ca3 Al7 Cu2\n1.0\n5.331110 0.001986 7.479132\n2.394181 4.763259 7.479132\n0.003220 0.001986 9.184670\nCa Al Cu\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.142765 0.142765 0.142765 Ca\n0.857234 0.857237 0.857234 Ca\n0.499999 0.500001 0.499999 Al\n0.579607 0.072321 0.579607 Al\n0.579607 0.579608 0.072320 Al\n0.072320 0.579608 0.579607 Al\n0.927679 0.420393 0.420392 Al\n0.420392 0.927681 0.420392 Al\n0.420392 0.420393 0.927679 Al\n0.335274 0.335275 0.335274 Cu\n0.664725 0.664726 0.664725 Cu\n",
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],
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"density": 3.1082960414634258,
"density_atomic": 0.05149583189255524,
"volume": 233.02856870120476,
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"formula_full": "Ca3 Al7 Cu2",
"formula_reduced": "Ca3Al7Cu2",
"formula_anonymous": "A2B3C7",
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"spacegroup": 166
},
{
"id": "jvasp-50923",
"created_at": "2022-09-04T14:37:28.993567Z",
"updated_at": "2022-09-04T14:37:28.993594Z",
"structure_string": "Ba3 Hf2 O7\n1.0\n0.000000 4.184446 0.000000\n2.092224 -2.092224 10.973762\n4.184446 0.000000 -0.000000\nBa Hf O\n3 2 7\ndirect\n0.500000 0.000000 0.500000 Ba\n0.686001 0.371999 0.314000 Ba\n0.314000 0.628001 0.686000 Ba\n0.903510 0.807016 0.096491 Hf\n0.096492 0.192984 0.903509 Hf\n0.000000 0.000000 0.000000 O\n0.095529 0.191057 0.404472 O\n0.404473 0.808943 0.095528 O\n0.808319 0.616636 0.191682 O\n0.191683 0.383364 0.808318 O\n0.595529 0.191057 0.904472 O\n0.904473 0.808943 0.595528 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.06245249218831832,
"volume": 192.14605501755443,
"volume_molar": 9.642754914953477,
"formula_full": "Ba3 Hf2 O7",
"formula_reduced": "Ba3Hf2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.463066534166667,
"spacegroup": 139
},
{
"id": "jvasp-19301",
"created_at": "2022-09-04T14:37:10.629065Z",
"updated_at": "2022-09-04T14:37:10.629091Z",
"structure_string": "V4 Zn6 O14\n1.0\n5.172984 -0.000000 -0.000000\n-0.000000 4.973816 -1.341606\n0.000000 -0.113252 9.470793\nV Zn O\n4 6 14\ndirect\n0.756289 0.357098 0.202602 V\n0.256289 0.642903 0.797397 V\n0.256289 0.845505 0.202602 V\n0.756289 0.154496 0.797397 V\n0.718008 0.758082 -0.000000 Zn\n0.218008 0.241919 -0.000000 Zn\n0.795839 0.575344 0.601088 Zn\n0.295839 0.424657 0.398911 Zn\n0.795839 0.974255 0.398911 Zn\n0.295839 0.025746 0.601088 Zn\n0.300519 0.629270 -0.000000 O\n0.800519 0.370731 -0.000000 O\n0.443415 0.141872 0.153748 O\n0.943415 0.858129 0.846252 O\n0.072243 0.549847 0.254454 O\n0.572242 0.450155 0.745545 O\n0.182950 0.056416 0.405700 O\n0.072243 0.295392 0.745545 O\n0.682950 0.349286 0.405700 O\n0.182950 0.650715 0.594300 O\n0.943415 0.011876 0.153748 O\n0.682950 0.943586 0.594300 O\n0.572242 0.704609 0.254454 O\n0.443415 -0.011876 0.846252 O\n",
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"elements": [
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],
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"volume": 242.89250900165896,
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"formula_full": "V4 Zn6 O14",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 36
},
{
"id": "jvasp-96980",
"created_at": "2022-09-04T14:36:38.373749Z",
"updated_at": "2022-09-04T14:36:38.373773Z",
"structure_string": "Ca3 Mn2 O7\n1.0\n3.682409 -0.000000 -0.680770\n-0.125855 3.680258 -0.680770\n-0.058543 -0.060579 9.983130\nCa Mn O\n3 2 7\ndirect\n0.500000 0.500001 1.000000 Ca\n0.316375 0.316374 0.632748 Ca\n0.683626 0.683627 0.367253 Ca\n0.099945 0.099945 0.199890 Mn\n0.900057 0.900056 0.800110 Mn\n0.902408 0.402406 0.804814 O\n0.402410 0.902407 0.804815 O\n0.097593 0.597592 0.195185 O\n0.597594 0.097594 0.195185 O\n0.802188 0.802187 0.604374 O\n0.000000 0.000000 0.000000 O\n0.197814 0.197814 0.395626 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.208319483981882,
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"volume": 134.9897975715116,
"volume_molar": 6.774396351162909,
"formula_full": "Ca3 Mn2 O7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
}
]
}