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{
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{
"id": "jvasp-21138",
"created_at": "2022-09-04T14:37:43.362745Z",
"updated_at": "2022-09-04T14:37:43.362764Z",
"structure_string": "Li4 Ti4 As4 O20\n1.0\n6.661844 -0.000000 0.000000\n-0.000000 7.500534 0.000000\n0.000000 0.000000 7.554462\nLi Ti As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.225315 0.337523 Ti\n0.250000 0.774685 0.662477 Ti\n0.250000 0.725315 0.162477 Ti\n0.750000 0.274685 0.837523 Ti\n0.250000 0.367518 0.872842 As\n0.750000 0.632482 0.127157 As\n0.250000 0.132482 0.372843 As\n0.750000 0.867518 0.627157 As\n0.250000 0.667560 0.384920 O\n0.750000 0.511034 0.934728 O\n0.250000 0.488965 0.065272 O\n0.750000 0.502406 0.314869 O\n0.250000 0.497593 0.685131 O\n0.250000 0.002406 0.185131 O\n0.750000 -0.002406 0.814869 O\n0.750000 0.332440 0.615080 O\n0.250000 0.832439 0.884920 O\n0.455286 0.268339 0.374261 O\n0.455286 0.231660 0.874261 O\n0.955285 0.768339 0.125739 O\n0.544714 0.731660 0.625738 O\n0.044714 0.268339 0.374261 O\n0.750000 0.988965 0.434728 O\n0.044714 0.231660 0.874261 O\n0.544714 0.768339 0.125739 O\n0.955285 0.731660 0.625738 O\n0.750000 0.167560 0.115080 O\n0.250000 0.011035 0.565272 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.6903913311994256,
"density_atomic": 0.08477343766082844,
"volume": 377.4767295391438,
"volume_molar": 7.1038062465911676,
"formula_full": "Li4 Ti4 As4 O20",
"formula_reduced": "LiTiAsO5",
"formula_anonymous": "ABCD5",
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},
{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.182808969280298,
"density_atomic": 0.09249591878033343,
"volume": 345.9612102021075,
"volume_molar": 6.5107097041782485,
"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 62
},
{
"id": "jvasp-9513",
"created_at": "2022-09-04T14:36:43.632109Z",
"updated_at": "2022-09-04T14:36:43.632118Z",
"structure_string": "V2 Zn2 Si2 O10\n1.0\n5.190193 0.016341 -0.115733\n-1.135383 5.347220 0.005815\n-1.923446 -2.439134 6.413692\nV Zn Si O\n2 2 2 10\ndirect\n0.500132 0.998408 0.500839 V\n0.500129 -0.001591 0.000839 V\n0.218947 0.328990 0.723798 Zn\n0.781325 0.667844 0.277933 Zn\n0.815413 0.648500 0.761268 Si\n0.184849 0.348313 0.240422 Si\n0.573896 0.648278 0.870467 O\n0.744305 0.775315 0.575965 O\n0.426355 0.348564 0.131205 O\n0.255952 0.221487 0.425720 O\n0.166539 0.655764 0.335969 O\n0.868322 0.186631 0.060541 O\n0.833724 0.341048 0.665744 O\n0.131935 0.810197 0.941150 O\n0.604560 0.958384 0.269036 O\n0.395684 0.038455 0.732656 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"V",
"Zn",
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"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 4.2186629908340985,
"density_atomic": 0.09055845569443027,
"volume": 176.68145815105885,
"volume_molar": 6.650003816673286,
"formula_full": "V2 Zn2 Si2 O10",
"formula_reduced": "VZnSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"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,
"nelements": 4,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Ta",
"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,
"nelements": 4,
"elements": [
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"Cu",
"Re",
"O"
],
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"density": 6.919657196554073,
"density_atomic": 0.07137349886720395,
"volume": 112.08642040772912,
"volume_molar": 8.437502512248518,
"formula_full": "Ba1 Cu1 Re1 O5",
"formula_reduced": "BaCuReO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.47372274,
"spacegroup": 99
},
{
"id": "jvasp-9516",
"created_at": "2022-09-04T14:37:15.774937Z",
"updated_at": "2022-09-04T14:37:15.774967Z",
"structure_string": "Zn2 Fe2 P2 O10\n1.0\n5.148941 -0.239037 -0.151130\n-0.907486 5.501986 0.131297\n-2.047597 -2.154808 6.287172\nZn Fe P O\n2 2 2 10\ndirect\n0.274505 0.164772 0.785523 Zn\n0.733990 0.825066 0.243622 Zn\n0.004259 0.494905 0.514549 Fe\n0.004244 0.494931 0.014549 Fe\n0.669418 0.846638 0.748590 P\n0.339079 0.143207 0.280515 P\n0.742659 0.720458 0.926216 O\n0.906207 0.864188 0.651088 O\n0.265833 0.269410 0.102902 O\n0.102282 0.125660 0.378013 O\n0.627841 0.290396 0.463865 O\n0.353953 0.865196 0.179562 O\n0.380661 0.699434 0.565239 O\n0.654541 0.124652 0.849532 O\n0.885470 0.536058 0.251994 O\n0.123031 0.453777 0.777110 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 4.375292720561643,
"density_atomic": 0.09076940257914815,
"volume": 176.27085279148432,
"volume_molar": 6.634549296222234,
"formula_full": "Zn2 Fe2 P2 O10",
"formula_reduced": "ZnFePO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2296548625,
"spacegroup": 2
},
{
"id": "jvasp-9981",
"created_at": "2022-09-04T14:37:14.190323Z",
"updated_at": "2022-09-04T14:37:14.190342Z",
"structure_string": "Na2 Ge2 Sb2 O10\n1.0\n5.459699 -0.019285 -1.412125\n-1.973141 5.090717 -1.412125\n0.007782 0.011319 7.304916\nNa Ge Sb O\n2 2 2 10\ndirect\n0.334646 0.665355 0.750000 Na\n0.665355 0.334647 0.250000 Na\n0.313456 0.686545 0.250000 Ge\n0.686544 0.313457 0.750000 Ge\n-0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.081531 0.918470 0.750000 O\n0.918470 0.081532 0.250000 O\n0.087325 0.684305 0.382427 O\n0.315696 0.912676 0.117572 O\n0.912675 0.315696 0.617573 O\n0.684305 0.087326 0.882427 O\n0.373400 0.246215 0.573783 O\n0.753786 0.626601 0.926217 O\n0.626601 0.753787 0.426217 O\n0.246215 0.373400 0.073782 O\n",
"nsites": 16,
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"elements": [
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"Ge",
"Sb",
"O"
],
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"density": 4.866965277880091,
"density_atomic": 0.0788456058311302,
"volume": 202.92823970772005,
"volume_molar": 7.637890148118196,
"formula_full": "Na2 Ge2 Sb2 O10",
"formula_reduced": "NaGeSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.7829585687499994,
"spacegroup": 15
},
{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-O-Si-Ti",
"density": 3.4699656828899017,
"density_atomic": 0.08528036844607594,
"volume": 187.61645020468035,
"volume_molar": 7.0615792001507245,
"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
},
{
"id": "jvasp-10005",
"created_at": "2022-09-04T14:37:07.107691Z",
"updated_at": "2022-09-04T14:37:07.107735Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n5.462041 0.016370 -1.319012\n-1.970658 5.094181 -1.319012\n-0.018214 -0.026661 7.205002\nCa Si Sn O\n2 2 2 10\ndirect\n0.838090 0.161910 0.250000 Ca\n0.161910 0.838090 0.750000 Ca\n0.818513 0.181488 0.750000 Si\n0.181487 0.818512 0.250000 Si\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.399235 0.825128 0.129264 O\n0.174871 0.600764 0.370736 O\n0.600765 0.174872 0.870736 O\n0.825129 0.399236 0.629264 O\n0.759878 0.893358 0.584872 O\n0.106643 0.240122 0.915128 O\n0.589841 0.410159 0.250000 O\n0.410159 0.589842 0.750000 O\n0.893358 0.759878 0.084872 O\n0.240122 0.106642 0.415128 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.424287456341313,
"density_atomic": 0.07986999487465936,
"volume": 200.3255418396975,
"volume_molar": 7.5399288173870485,
"formula_full": "Ca2 Si2 Sn2 O10",
"formula_reduced": "CaSiSnO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.8724835275,
"spacegroup": 15
},
{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.384629399906571,
"density_atomic": 0.09368091348986521,
"volume": 170.79252756999372,
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"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4024892375,
"spacegroup": 2
},
{
"id": "jvasp-9511",
"created_at": "2022-09-04T14:37:09.123380Z",
"updated_at": "2022-09-04T14:37:09.123408Z",
"structure_string": "Mg2 Mn2 Si2 O10\n1.0\n5.044609 -0.288418 0.110981\n-1.483172 5.169285 -0.047282\n-1.486825 -2.257822 6.219795\nMg Mn Si O\n2 2 2 10\ndirect\n0.356522 0.217855 0.771505 Mg\n0.642545 0.783083 0.241251 Mg\n-0.000481 0.500490 0.506472 Mn\n-0.000464 0.500483 0.006466 Mn\n0.693223 0.822481 0.748228 Si\n0.305834 0.178517 0.264696 Si\n0.699687 0.636157 0.909889 O\n0.983671 0.855418 0.661815 O\n0.299371 0.364850 0.103046 O\n0.015378 0.145560 0.351114 O\n0.593432 0.294640 0.477032 O\n0.300476 0.872673 0.126214 O\n0.405586 0.706356 0.535930 O\n0.698584 0.128327 0.886713 O\n0.888292 0.558942 0.255056 O\n0.110756 0.442015 0.757872 O\n",
"nsites": 16,
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],
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"density": 3.883440152341981,
"density_atomic": 0.09987585297465404,
"volume": 160.19888214682277,
"volume_molar": 6.029626361767611,
"formula_full": "Mg2 Mn2 Si2 O10",
"formula_reduced": "MgMnSiO5",
"formula_anonymous": "ABCD5",
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},
{
"id": "jvasp-97328",
"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Si",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Si",
"density": 3.883677826125578,
"density_atomic": 0.06957086330821191,
"volume": 919.9253388084039,
"volume_molar": 8.65612481092953,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.0306375249999995,
"spacegroup": 33
}
]
}