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{
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{
"id": "jvasp-117353",
"created_at": "2022-09-04T14:38:27.023847Z",
"updated_at": "2022-09-04T14:38:27.023870Z",
"structure_string": "K2 Al2 C2 O10\n1.0\n6.252472 0.466135 0.000000\n-2.794873 5.612431 0.000000\n0.000000 0.000000 5.943181\nK Al C O\n2 2 2 10\ndirect\n0.376904 0.623097 0.250000 K\n0.623097 0.376904 0.750000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.755291 0.244710 0.250000 C\n0.244710 0.755291 0.750000 C\n0.632794 0.367207 0.250000 O\n0.367207 0.632794 0.750000 O\n0.815916 0.184085 0.057676 O\n0.184085 0.815916 0.942324 O\n0.184085 0.815916 0.557676 O\n0.815916 0.184085 0.442324 O\n0.866785 0.820672 0.250000 O\n0.133215 0.179328 0.750000 O\n0.179328 0.133215 0.250000 O\n0.820672 0.866786 0.750000 O\n",
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],
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"formula_full": "K2 Al2 C2 O10",
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{
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"updated_at": "2022-09-04T14:38:10.040757Z",
"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.09990667492753373,
"volume": 160.1494595992253,
"volume_molar": 6.027766177152926,
"formula_full": "Zn2 Si2 Ni2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.486988292801283,
"density_atomic": 0.06319147515913326,
"volume": 506.39742021238357,
"volume_molar": 9.529989203187009,
"formula_full": "Zn4 Sb4 As4 O20",
"formula_reduced": "ZnSbAsO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 3.8174596651642183,
"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
"volume_molar": 7.248226547862586,
"formula_full": "Ti2 Zn2 Si2 O10",
"formula_reduced": "TiZnSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 9
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{
"id": "jvasp-108787",
"created_at": "2022-09-04T14:38:17.225764Z",
"updated_at": "2022-09-04T14:38:17.225775Z",
"structure_string": "La1 Pb1 N1 O5\n1.0\n7.045853 -0.151322 1.053742\n5.581447 4.302834 1.053742\n-0.141189 -0.046419 3.871294\nLa Pb N O\n1 1 1 5\ndirect\n0.832274 0.832273 0.164958 La\n0.171036 0.171036 0.740829 Pb\n0.485573 0.485572 0.493962 N\n0.274696 0.274696 0.200447 O\n0.739614 0.739614 0.706224 O\n0.554475 0.554474 0.245324 O\n0.684990 0.215343 0.620124 O\n0.215343 0.684990 0.620124 O\n",
"nsites": 8,
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"elements": [
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"O"
],
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"density": 6.0213832556623945,
"density_atomic": 0.0659138595963129,
"volume": 121.37052888414847,
"volume_molar": 9.136380113199849,
"formula_full": "La1 Pb1 N1 O5",
"formula_reduced": "LaPbNO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.60716957125,
"spacegroup": 8
},
{
"id": "jvasp-9973",
"created_at": "2022-09-04T14:37:19.574684Z",
"updated_at": "2022-09-04T14:37:19.574699Z",
"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n5.263670 0.023819 -1.892107\n-1.057642 5.156373 -1.892107\n-0.011963 -0.014733 7.553262\nLi Ta Ge O\n2 2 2 10\ndirect\n0.693513 0.306487 0.250000 Li\n0.306488 0.693513 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.637049 0.362952 0.750000 Ge\n0.362952 0.637049 0.250000 Ge\n0.755998 0.233892 0.554670 O\n0.244003 0.766108 0.445330 O\n0.233892 0.755997 0.054670 O\n0.309414 0.293448 0.152896 O\n0.932728 0.067272 0.250000 O\n0.067273 0.932728 0.750000 O\n0.706552 0.690586 0.347104 O\n0.293449 0.309414 0.652896 O\n0.690587 0.706552 0.847104 O\n0.766109 0.244003 0.945330 O\n",
"nsites": 16,
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"elements": [
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"Ge",
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],
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"density": 5.519224474460357,
"density_atomic": 0.07808521732967486,
"volume": 204.90434101563923,
"volume_molar": 7.7122673995701305,
"formula_full": "Li2 Ta2 Ge2 O10",
"formula_reduced": "LiTaGeO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.64134033125,
"spacegroup": 15
},
{
"id": "jvasp-9507",
"created_at": "2022-09-04T14:37:09.201854Z",
"updated_at": "2022-09-04T14:37:09.201875Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n5.079025 -0.263574 0.108584\n-1.522002 5.188497 -0.050330\n-1.461460 -2.239676 6.222057\nMg Cr Si O\n2 2 2 10\ndirect\n0.361443 0.214949 0.786301 Mg\n0.647027 0.774962 0.242985 Mg\n0.004292 0.494912 0.514526 Cr\n0.004237 0.494900 0.014552 Cr\n0.698160 0.818961 0.756996 Si\n0.310371 0.170855 0.272098 Si\n0.697178 0.631888 0.917544 O\n-0.009585 0.854613 0.674254 O\n0.311272 0.357901 0.111530 O\n0.018126 0.135274 0.354844 O\n0.595615 0.290922 0.484534 O\n0.308079 0.868117 0.135190 O\n0.412957 0.698867 0.544501 O\n0.700391 0.121680 0.893904 O\n0.903966 0.554641 0.266705 O\n0.104455 0.435307 0.762407 O\n",
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"elements": [
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],
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"density": 3.7782652870039035,
"density_atomic": 0.09872134135496798,
"volume": 162.07235214186875,
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"formula_full": "Mg2 Cr2 Si2 O10",
"formula_reduced": "MgCrSiO5",
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"spacegroup": 2
},
{
"id": "jvasp-21137",
"created_at": "2022-09-04T14:37:30.312115Z",
"updated_at": "2022-09-04T14:37:30.312138Z",
"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n0.000000 6.601762 -0.018750\n8.769483 0.000000 0.000000\n0.000000 -2.873795 -6.473185\nCa Ti Si O\n4 4 4 20\ndirect\n0.249997 0.920295 0.749911 Ca\n0.249996 0.579705 0.249911 Ca\n0.750004 0.420295 0.750088 Ca\n0.750003 0.079705 0.250088 Ca\n0.250006 0.250043 0.499903 Ti\n0.749994 0.749956 0.500096 Ti\n0.250006 0.249956 0.999903 Ti\n0.749994 0.750043 0.000096 Ti\n0.750009 0.431130 0.250011 Si\n0.249991 0.931129 0.249988 Si\n0.750009 0.068870 0.750011 Si\n0.249991 0.568870 0.749988 Si\n0.065063 0.685471 0.587946 O\n0.434917 0.814525 0.412032 O\n0.565083 0.314525 0.087968 O\n0.250000 0.179229 0.749983 O\n0.750000 0.679229 0.750016 O\n0.750000 0.820771 0.250016 O\n0.250000 0.320771 0.249983 O\n0.934937 0.185472 0.912053 O\n0.065063 0.814528 0.087946 O\n0.147241 0.037726 0.382895 O\n0.352749 0.462286 0.617075 O\n0.647251 0.962286 0.882924 O\n0.647251 0.537714 0.382925 O\n0.352749 0.037714 0.117075 O\n0.434917 0.685474 0.912032 O\n0.852758 0.537726 0.117104 O\n0.852759 0.962274 0.617104 O\n0.147242 0.462274 0.882895 O\n0.934937 0.314528 0.412053 O\n0.565083 0.185475 0.587967 O\n",
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"density_atomic": 0.08528071837676404,
"volume": 375.2313607236083,
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"formula_full": "Ca4 Ti4 Si4 O20",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
},
{
"id": "jvasp-9528",
"created_at": "2022-09-04T14:37:19.917149Z",
"updated_at": "2022-09-04T14:37:19.917172Z",
"structure_string": "Mg2 V2 S2 F10\n1.0\n5.483254 0.071706 -0.020366\n-1.001423 6.048677 0.140537\n-1.598826 -2.124742 6.795691\nMg V S F\n2 2 2 10\ndirect\n0.390946 0.589800 0.681264 Mg\n0.632302 0.464970 0.236575 Mg\n0.513202 0.954169 0.446009 V\n0.960614 0.370855 0.933435 V\n0.922459 0.069744 0.716088 S\n0.102274 0.006675 0.336458 S\n0.271905 0.346194 0.091048 F\n0.574571 0.640702 0.480817 F\n0.972170 0.634048 0.216633 F\n0.181591 0.317476 0.462960 F\n0.629016 0.235337 0.402690 F\n0.747757 0.229586 0.064278 F\n0.392562 0.907615 0.669802 F\n0.148869 0.589072 0.838170 F\n0.528241 0.789244 0.204300 F\n0.661742 0.487519 0.833226 F\n",
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"elements": [
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"volume_molar": 8.553612979141091,
"formula_full": "Mg2 V2 S2 F10",
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"spacegroup": 1
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{
"id": "jvasp-9510",
"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.612597252040684,
"density_atomic": 0.09106522573825424,
"volume": 175.69824123632296,
"volume_molar": 6.612997125059833,
"formula_full": "Mg2 Fe2 P2 O10",
"formula_reduced": "MgFePO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-8410",
"created_at": "2022-09-04T14:37:05.831016Z",
"updated_at": "2022-09-04T14:37:05.831026Z",
"structure_string": "Ba1 Ta1 Cu1 O5\n1.0\n3.811819 0.000000 0.000000\n0.000000 3.811819 0.000000\n0.000000 -0.000000 8.608139\nBa Ta Cu O\n1 1 1 5\ndirect\n0.000000 0.000000 0.974581 Ba\n0.500000 0.500000 0.301603 Ta\n0.500000 0.500000 0.713319 Cu\n0.500000 0.000000 0.345461 O\n0.000000 0.500000 0.345461 O\n0.500000 0.000000 0.755456 O\n0.000000 0.500000 0.755456 O\n0.500000 0.500000 0.084812 O\n",
"nsites": 8,
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],
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"density": 6.131207702815938,
"density_atomic": 0.06396113693634144,
"volume": 125.07595054106301,
"volume_molar": 9.415312248113496,
"formula_full": "Ba1 Ta1 Cu1 O5",
"formula_reduced": "BaTaCuO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 99
},
{
"id": "jvasp-8411",
"created_at": "2022-09-04T14:36:43.713674Z",
"updated_at": "2022-09-04T14:36:43.713695Z",
"structure_string": "Ba1 Cu1 Re1 O5\n1.0\n3.797372 0.000000 -0.000000\n0.000000 3.797372 0.000000\n0.000000 0.000000 7.772965\nBa Cu Re O\n1 1 1 5\ndirect\n0.000000 0.000000 0.977805 Ba\n0.500000 0.500000 0.697174 Cu\n0.500000 0.500000 0.337678 Re\n0.500000 0.000000 0.346152 O\n0.000000 0.500000 0.346152 O\n0.500000 0.000000 0.738634 O\n0.000000 0.500000 0.738634 O\n0.500000 0.500000 0.093858 O\n",
"nsites": 8,
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],
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"formula_full": "Ba1 Cu1 Re1 O5",
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"formula_anonymous": "ABCD5",
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}
]
}