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{
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"results": [
{
"id": "jvasp-113188",
"created_at": "2022-09-04T14:38:46.863983Z",
"updated_at": "2022-09-04T14:38:46.864014Z",
"structure_string": "Ba2 Cu2 Si4 O12\n1.0\n6.263687 -0.052414 -4.057232\n-1.879011 5.975437 -4.057232\n0.038801 0.052414 7.462802\nBa Cu Si O\n2 2 4 12\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500001 Ba\n0.125838 0.125838 0.000000 Cu\n0.874163 0.874163 0.000002 Cu\n0.726586 0.273415 0.000001 Si\n0.273414 0.273414 0.546830 Si\n0.273415 0.726586 0.000001 Si\n0.726586 0.726586 0.453171 Si\n0.935180 0.935180 0.615610 O\n0.319569 0.319569 0.384391 O\n0.064821 0.680431 0.000001 O\n0.766093 0.500001 0.266094 O\n0.500000 0.766093 0.266094 O\n0.680431 0.064821 0.000001 O\n0.233907 0.500000 0.733907 O\n0.064821 0.064821 0.384391 O\n0.935180 0.319570 0.000001 O\n0.500000 0.233907 0.733907 O\n0.319570 0.935180 0.000001 O\n0.680431 0.680431 0.615610 O\n",
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"elements": [
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"volume": 281.26528512761934,
"volume_molar": 8.469095689700291,
"formula_full": "Ba2 Cu2 Si4 O12",
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"spacegroup": 139
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{
"id": "jvasp-117090",
"created_at": "2022-09-04T14:38:48.236410Z",
"updated_at": "2022-09-04T14:38:48.236435Z",
"structure_string": "Na8 Fe4 O8\n1.0\n5.665247 -0.461399 -0.077051\n-1.340016 7.767774 -0.127321\n-0.091698 -0.111591 6.028728\nNa Fe O\n8 4 8\ndirect\n0.502076 0.016380 0.249502 Na\n0.013203 0.036492 0.253178 Na\n0.986696 0.963535 0.746837 Na\n0.497783 0.983582 0.750590 Na\n0.896416 0.330821 0.876532 Na\n0.350857 0.312887 0.632459 Na\n0.649283 0.687146 0.367596 Na\n0.103788 0.669180 0.123430 Na\n0.177151 0.638475 0.593807 Fe\n0.822723 0.361472 0.406071 Fe\n0.608008 0.640232 0.864864 Fe\n0.392114 0.359725 0.135241 Fe\n0.808035 0.146378 0.538100 O\n0.293246 0.145015 0.970378 O\n0.706636 0.854988 0.029651 O\n0.191791 0.853614 0.461901 O\n0.739720 0.469720 0.143091 O\n0.221943 0.467691 0.353379 O\n0.778136 0.532293 0.646604 O\n0.260386 0.530368 0.856793 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.400147619357671,
"density_atomic": 0.07650447147694789,
"volume": 261.42262816659473,
"volume_molar": 7.8716193233418705,
"formula_full": "Na8 Fe4 O8",
"formula_reduced": "Na2FeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.1827180999999998,
"spacegroup": 2
},
{
"id": "jvasp-113145",
"created_at": "2022-09-04T14:38:45.939063Z",
"updated_at": "2022-09-04T14:38:45.939084Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n4.360818 -0.011224 -1.528288\n-1.570451 6.273819 2.524929\n-0.038539 -0.048239 6.942523\nLi V C O\n2 2 4 12\ndirect\n0.749992 0.082545 0.417449 Li\n0.250009 0.582550 0.917455 Li\n0.500000 0.159794 0.840205 V\n0.000000 0.659801 0.340199 V\n0.121013 0.120398 0.119125 C\n0.621022 0.620398 0.619126 C\n0.378979 0.380874 0.379603 C\n0.878988 0.880876 0.879601 C\n0.904038 0.627987 0.612889 O\n0.404029 0.127988 0.112887 O\n0.595972 0.887114 0.872012 O\n0.095963 0.387110 0.372013 O\n0.512803 0.238338 0.528130 O\n0.026641 0.020416 0.739408 O\n0.987190 0.971870 0.261659 O\n0.487197 0.471870 0.761661 O\n0.973359 0.260593 0.979583 O\n0.526633 0.520419 0.239408 O\n0.012810 0.738341 0.028131 O\n0.473368 0.760592 0.479581 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 3.1117952105616618,
"density_atomic": 0.10533803923193044,
"volume": 189.86493526772927,
"volume_molar": 5.71696682785277,
"formula_full": "Li2 V2 C4 O12",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.60533352,
"spacegroup": 149
},
{
"id": "jvasp-116929",
"created_at": "2022-09-04T14:38:47.523765Z",
"updated_at": "2022-09-04T14:38:47.523774Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.3294059425003235,
"density_atomic": 0.1214408748206375,
"volume": 164.68919570563918,
"volume_molar": 4.958907590952734,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 8
},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
"volume_molar": 6.3695082387463895,
"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.787915788275862,
"spacegroup": 15
},
{
"id": "jvasp-116904",
"created_at": "2022-09-04T14:38:47.721282Z",
"updated_at": "2022-09-04T14:38:47.721315Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n4.974131 -0.060680 1.197386\n-0.297030 4.965625 1.197386\n-0.055723 -0.058437 10.391375\nLi Fe Si O\n2 2 4 12\ndirect\n0.859893 0.636888 0.334881 Li\n0.636888 0.859893 0.834881 Li\n0.771319 0.036654 0.506725 Fe\n0.036653 0.771320 0.006724 Fe\n-0.020410 0.357369 0.830824 Si\n0.563261 0.456499 0.662956 Si\n0.456498 0.563261 0.162956 Si\n0.357369 -0.020411 0.330824 Si\n0.133645 0.985454 0.467813 O\n0.350977 0.246193 0.209304 O\n0.246193 0.350977 0.709304 O\n0.698478 0.395158 0.515122 O\n0.714187 0.272460 0.776761 O\n0.603562 0.771969 0.665438 O\n0.771968 0.603562 0.165437 O\n0.395158 0.698479 0.015122 O\n0.656984 0.951938 0.360144 O\n0.951937 0.656984 0.860144 O\n0.985454 0.133645 0.967813 O\n0.272461 0.714188 0.276761 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7757828836039513,
"density_atomic": 0.07776641472076477,
"volume": 257.1804302900402,
"volume_molar": 7.743883759619948,
"formula_full": "Li2 Fe2 Si4 O12",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73492337,
"spacegroup": 9
},
{
"id": "jvasp-116487",
"created_at": "2022-09-04T14:38:43.283523Z",
"updated_at": "2022-09-04T14:38:43.283551Z",
"structure_string": "U4 Si10 Os6\n1.0\n7.657862 0.000092 2.744234\n-1.409228 7.527080 2.744234\n-0.000434 -0.000523 5.799058\nU Si Os\n4 10 6\ndirect\n0.869170 0.594532 0.761377 U\n0.405468 0.130830 0.738622 U\n0.130830 0.405468 0.238622 U\n0.594532 0.869170 0.261377 U\n0.223351 0.776649 0.250000 Si\n0.776649 0.223351 0.750000 Si\n0.484648 0.515352 0.250000 Si\n0.515352 0.484648 0.750000 Si\n0.795194 0.204806 0.250000 Si\n0.261927 0.064390 0.336271 Si\n0.935609 0.738073 0.163729 Si\n0.738073 0.935610 0.663729 Si\n0.064391 0.261927 0.836271 Si\n0.204806 0.795195 0.749999 Si\n0.999772 0.000228 0.750000 Os\n0.252645 0.542876 0.636572 Os\n0.457125 0.747355 0.863427 Os\n0.747355 0.457124 0.363427 Os\n0.542875 0.252645 0.136572 Os\n0.000228 0.999772 0.249999 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
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],
"chemical_system": "Os-Si-U",
"density": 11.79431986606271,
"density_atomic": 0.0598286143839643,
"volume": 334.2882031605356,
"volume_molar": 10.065653069201112,
"formula_full": "U4 Si10 Os6",
"formula_reduced": "U2Si5Os3",
"formula_anonymous": "A2B3C5",
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"spacegroup": 15
},
{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
"nsites": 20,
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"elements": [
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"Si",
"Sn",
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],
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"density": 3.614351647175874,
"density_atomic": 0.07373791385581553,
"volume": 271.23088997482733,
"volume_molar": 8.166952989442414,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-117186",
"created_at": "2022-09-04T14:38:47.372177Z",
"updated_at": "2022-09-04T14:38:47.372202Z",
"structure_string": "La4 V4 Sb12\n1.0\n6.093437 0.000000 0.000000\n0.000000 6.351052 0.000000\n-0.000000 0.000000 13.451146\nLa V Sb\n4 4 12\ndirect\n0.250000 0.502987 0.309398 La\n0.750000 0.497013 0.690602 La\n0.250000 0.002987 0.690602 La\n0.750000 0.997012 0.309398 La\n-0.000000 0.750000 0.909461 V\n-0.000000 0.250000 0.090539 V\n0.500000 0.250000 0.090539 V\n0.500000 0.750000 0.909461 V\n0.750000 0.995193 0.784433 Sb\n0.250000 0.004807 0.215567 Sb\n0.750000 0.898151 0.064825 Sb\n0.250000 0.101849 0.935175 Sb\n0.750000 0.398151 0.935175 Sb\n-0.000000 0.250000 0.498690 Sb\n0.500000 0.750000 0.501310 Sb\n0.500000 0.250000 0.498690 Sb\n0.250000 0.504807 0.784433 Sb\n-0.000000 0.750000 0.501310 Sb\n0.250000 0.601849 0.064825 Sb\n0.750000 0.495193 0.215567 Sb\n",
"nsites": 20,
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"elements": [
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"V",
"Sb"
],
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"density": 7.083275531061514,
"density_atomic": 0.03842047370231117,
"volume": 520.5557889515794,
"volume_molar": 15.674301172496321,
"formula_full": "La4 V4 Sb12",
"formula_reduced": "LaVSb3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.2392115,
"spacegroup": 57
},
{
"id": "jvasp-14244",
"created_at": "2022-09-04T14:38:36.709964Z",
"updated_at": "2022-09-04T14:38:36.709987Z",
"structure_string": "Ba4 Tl8 Hg8\n1.0\n10.960946 -0.000000 0.000000\n-0.000000 10.960946 0.000000\n0.000000 0.000000 5.179560\nBa Tl Hg\n4 8 8\ndirect\n0.851644 0.148356 0.000000 Ba\n0.648356 0.648356 0.500000 Ba\n0.351644 0.351644 0.500000 Ba\n0.148356 0.851644 0.000000 Ba\n0.141420 0.471334 0.000000 Tl\n0.971334 0.358580 0.500000 Tl\n0.858580 0.528667 0.000000 Tl\n0.028667 0.641420 0.500000 Tl\n0.641420 0.028667 0.500000 Tl\n0.471334 0.141420 0.000000 Tl\n0.528667 0.858580 0.000000 Tl\n0.358580 0.971334 0.500000 Tl\n0.904650 0.904650 0.500000 Hg\n0.812677 0.812677 0.000000 Hg\n0.312677 0.687323 0.500000 Hg\n0.687323 0.312677 0.500000 Hg\n0.187323 0.187323 0.000000 Hg\n0.404650 0.595351 0.000000 Hg\n0.095350 0.095350 0.500000 Hg\n0.595351 0.404650 0.000000 Hg\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Hg-Tl",
"density": 10.111034170043137,
"density_atomic": 0.03213964319401061,
"volume": 622.2844441448904,
"volume_molar": 18.737422576994437,
"formula_full": "Ba4 Tl8 Hg8",
"formula_reduced": "Ba(TlHg)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 136
},
{
"id": "jvasp-116940",
"created_at": "2022-09-04T14:38:47.588431Z",
"updated_at": "2022-09-04T14:38:47.588460Z",
"structure_string": "C12 N8\n1.0\n5.080225 -0.000000 0.000000\n0.000000 5.080225 0.000000\n-0.000000 -0.000000 5.080225\nC N\n12 8\ndirect\n0.504668 0.844152 0.155847 C\n0.155847 0.495332 0.155847 C\n0.155847 0.155847 0.495332 C\n0.155847 0.504668 0.844152 C\n0.155847 0.844152 0.504668 C\n0.495332 0.844152 0.844152 C\n0.495332 0.155847 0.155847 C\n0.844152 0.155847 0.504668 C\n0.504668 0.155847 0.844152 C\n0.844152 0.504668 0.155847 C\n0.844152 0.844152 0.495332 C\n0.844152 0.495332 0.844152 C\n0.724890 0.275109 0.275109 N\n0.759100 0.759100 0.240899 N\n0.759100 0.240899 0.759100 N\n0.240899 0.759100 0.759100 N\n0.240899 0.240899 0.240899 N\n0.275109 0.275109 0.724890 N\n0.275109 0.724890 0.275109 N\n0.724890 0.724890 0.724890 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.244508134061074,
"density_atomic": 0.15253909085753845,
"volume": 131.1139320915364,
"volume_molar": 3.947932773261567,
"formula_full": "C12 N8",
"formula_reduced": "C3N2",
"formula_anonymous": "A2B3",
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"spacegroup": 215
},
{
"id": "jvasp-112591",
"created_at": "2022-09-04T14:38:42.256036Z",
"updated_at": "2022-09-04T14:38:42.256070Z",
"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.595975 0.000000 0.000000\n-0.000000 4.277836 2.912684\n-0.000000 0.010608 8.999454\nHo Mn Ni O\n4 2 2 12\ndirect\n0.078050 0.726568 0.750837 Ho\n0.921950 0.273434 0.249162 Ho\n0.578051 0.273434 0.749161 Ho\n0.421950 0.726567 0.250837 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.683500 0.355614 0.447563 O\n0.316501 0.644387 0.552436 O\n0.705910 0.765471 0.058191 O\n0.294091 0.234530 0.941808 O\n0.205910 0.234530 0.441809 O\n0.537494 0.130591 0.256984 O\n0.037494 0.869410 0.243015 O\n0.962507 0.130592 0.756984 O\n0.816502 0.355614 0.947562 O\n0.462507 0.869410 0.743015 O\n0.794091 0.765471 0.558190 O\n0.183499 0.644387 0.052436 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.323268584304781,
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"volume": 215.26199623370078,
"volume_molar": 6.48169020798968,
"formula_full": "Ho4 Mn2 Ni2 O12",
"formula_reduced": "Ho2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4264721774712648,
"spacegroup": 14
}
]
}