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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",
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"density_atomic": 0.09106522573825424,
"volume": 175.69824123632296,
"volume_molar": 6.612997125059833,
"formula_full": "Mg2 Fe2 P2 O10",
"formula_reduced": "MgFePO5",
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"spacegroup": 1
},
{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.197617589966989,
"density_atomic": 0.08070941062556898,
"volume": 322.1433510476302,
"volume_molar": 7.461510018872779,
"formula_full": "Mg3 Fe3 P4 O16",
"formula_reduced": "Mg3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy_above_hull": 2.778082371153846,
"spacegroup": 1
},
{
"id": "jvasp-20453",
"created_at": "2022-09-04T14:38:18.580229Z",
"updated_at": "2022-09-04T14:38:18.580252Z",
"structure_string": "Mg2 Fe2 P8 O24\n1.0\n7.230702 0.026748 -0.011896\n-2.441412 6.806076 0.011012\n-3.284442 -2.791517 8.758685\nMg Fe P O\n2 2 8 24\ndirect\n0.198336 0.948011 0.249857 Mg\n0.802103 0.051788 0.749855 Mg\n0.000222 0.999902 0.499857 Fe\n0.000219 0.499900 0.999855 Fe\n0.295468 0.248044 0.021300 P\n0.273516 0.726093 0.521299 P\n0.704975 0.751759 0.978415 P\n0.726920 0.273703 0.478414 P\n0.490772 0.297047 0.800447 P\n0.003663 0.309937 0.300447 P\n0.509669 0.702756 0.199267 P\n0.996768 0.689858 0.699262 P\n0.303189 0.722203 0.186523 O\n0.510412 0.841934 0.593973 O\n0.748144 0.915981 0.905739 O\n0.865467 0.192523 0.584691 O\n0.108014 0.280318 0.915026 O\n0.134973 0.807280 0.415025 O\n0.892428 0.719485 0.084689 O\n0.964575 0.883597 0.686517 O\n0.697249 0.277594 0.813189 O\n0.035863 0.116202 0.313194 O\n0.046067 0.650359 0.849642 O\n0.218899 0.494754 0.432483 O\n0.954363 0.349436 0.150067 O\n0.699545 0.803832 0.349645 O\n0.781533 0.505045 0.567226 O\n0.437989 0.213841 0.932481 O\n0.252299 0.083821 0.093974 O\n0.562452 0.785962 0.067232 O\n0.187679 0.687423 0.651774 O\n0.535831 0.535448 0.847940 O\n0.812755 0.312371 0.347937 O\n0.464614 0.464355 0.151775 O\n0.300895 0.195976 0.650067 O\n0.490025 0.157858 0.405742 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.048247369868583,
"density_atomic": 0.08343282011315722,
"volume": 431.4848755103132,
"volume_molar": 7.217951822594953,
"formula_full": "Mg2 Fe2 P8 O24",
"formula_reduced": "MgFe(PO3)4",
"formula_anonymous": "ABC4D12",
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"spacegroup": 15
},
{
"id": "jvasp-60022",
"created_at": "2022-09-04T14:37:30.496016Z",
"updated_at": "2022-09-04T14:37:30.496038Z",
"structure_string": "Mg2 Fe6 P8 O28\n1.0\n0.000000 7.233300 -0.000790\n7.264373 0.000000 0.000000\n0.000000 -3.522980 -9.084469\nMg Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.827505 0.148687 0.483545 Fe\n0.172495 0.648687 0.016455 Fe\n0.172495 0.851312 0.516455 Fe\n0.827505 0.351312 0.983545 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.142280 0.295850 0.814792 P\n0.857720 0.704149 0.185208 P\n0.142280 0.204150 0.314792 P\n0.857720 0.795850 0.685208 P\n0.567102 0.088515 0.695398 P\n0.567102 0.411485 0.195398 P\n0.432898 0.911485 0.304602 P\n0.432898 0.588514 0.804602 P\n0.346956 0.397223 0.841130 O\n0.650404 0.545631 0.849560 O\n0.349597 0.045631 0.650440 O\n0.349597 0.454369 0.150440 O\n0.650404 0.954369 0.349560 O\n0.038401 0.289925 0.646098 O\n0.038401 0.210075 0.146098 O\n0.961599 0.710074 0.353902 O\n0.025831 0.417019 0.883207 O\n0.974169 0.917018 0.616793 O\n0.653045 0.897223 0.658870 O\n0.961599 0.789925 0.853902 O\n0.653044 0.602776 0.158870 O\n0.334144 0.888648 0.134260 O\n0.375823 0.740790 0.890005 O\n0.624177 0.240791 0.609995 O\n0.624177 0.259209 0.109995 O\n0.375823 0.759209 0.390005 O\n0.665856 0.111352 0.865740 O\n0.334144 0.611351 0.634260 O\n0.974169 0.582981 0.116793 O\n0.665856 0.388648 0.365740 O\n0.201488 0.113245 0.896541 O\n0.798512 0.613245 0.603459 O\n0.798512 0.886754 0.103459 O\n0.201488 0.386754 0.396541 O\n0.346956 0.102777 0.341130 O\n0.025831 0.082981 0.383207 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.7549175009572644,
"density_atomic": 0.09217223573086639,
"volume": 477.36717734042554,
"volume_molar": 6.533573491245284,
"formula_full": "Mg2 Fe6 P8 O28",
"formula_reduced": "MgFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy_above_hull": 3.089159388636364,
"spacegroup": 14
},
{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ge",
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],
"chemical_system": "Fe-Ge-Mg-O",
"density": 4.751900884388879,
"density_atomic": 0.08903007348882234,
"volume": 224.64319320719179,
"volume_molar": 6.764164651347924,
"formula_full": "Mg2 Fe2 Ge4 O12",
"formula_reduced": "MgFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.044381745,
"spacegroup": 15
},
{
"id": "jvasp-122476",
"created_at": "2022-09-04T14:38:53.985505Z",
"updated_at": "2022-09-04T14:38:53.985527Z",
"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n4.987490 0.082878 3.038089\n1.747132 4.672200 3.038089\n0.117380 0.082878 5.838773\nMg Fe Co O\n1 4 1 8\ndirect\n0.001380 0.001380 0.001380 Mg\n0.626836 0.626837 0.626836 Fe\n0.502920 -0.002217 -0.002218 Fe\n-0.002218 -0.002217 0.502920 Fe\n-0.002218 0.502920 -0.002217 Fe\n0.370644 0.370645 0.370645 Co\n0.230569 0.749906 0.749905 O\n0.749905 0.749906 0.230570 O\n0.749905 0.230570 0.749905 O\n0.752538 0.752539 0.752538 O\n0.774101 0.251399 0.251399 O\n0.251398 0.251399 0.774101 O\n0.251398 0.774102 0.251399 O\n0.242838 0.242838 0.242838 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 5.43605415787874,
"density_atomic": 0.10545316179373392,
"volume": 132.76036262795003,
"volume_molar": 5.710725650672562,
"formula_full": "Mg1 Fe4 Co1 O8",
"formula_reduced": "MgFe4CoO8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 160
},
{
"id": "jvasp-106780",
"created_at": "2022-09-04T14:38:44.804755Z",
"updated_at": "2022-09-04T14:38:44.804789Z",
"structure_string": "Mg1 Fe1 C2 O6\n1.0\n4.284175 0.009836 -1.906831\n-1.721798 3.917362 1.916804\n-0.035573 0.008109 5.685068\nMg Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.499999 0.500001 Fe\n0.250924 0.749073 0.752806 C\n0.749078 0.250928 0.247193 C\n0.245211 0.022969 0.752823 O\n0.530509 0.754784 0.752824 O\n0.977084 0.469459 0.752829 O\n0.469492 0.245218 0.247175 O\n0.022918 0.530542 0.247171 O\n0.754789 0.977031 0.247177 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.4914356618494935,
"density_atomic": 0.10504145530603583,
"volume": 95.20050889303879,
"volume_molar": 5.7331086497751125,
"formula_full": "Mg1 Fe1 C2 O6",
"formula_reduced": "MgFe(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.313289555,
"spacegroup": 148
},
{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"B",
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],
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"density": 4.051157961385743,
"density_atomic": 0.11020782612274106,
"volume": 254.0654414942886,
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"formula_full": "Mg4 Fe4 B4 O16",
"formula_reduced": "MgFeBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.39191159047619,
"spacegroup": 62
},
{
"id": "jvasp-116729",
"created_at": "2022-09-04T14:38:45.142690Z",
"updated_at": "2022-09-04T14:38:45.142718Z",
"structure_string": "Mg1 Cu3 Sn4 O12\n1.0\n6.297428 -0.000000 -2.226477\n-3.148714 5.453732 -2.226477\n-0.000000 -0.000000 6.679431\nMg Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.526797 0.832078 0.694718 O\n0.305281 0.473203 0.167921 O\n0.832079 0.694719 0.526796 O\n0.862641 0.167921 0.694719 O\n0.832079 0.305281 0.137359 O\n0.694720 0.862640 0.167921 O\n0.473204 0.167921 0.305281 O\n0.694720 0.526796 0.832078 O\n0.167922 0.694719 0.862640 O\n0.305281 0.137359 0.832078 O\n0.167922 0.305281 0.473203 O\n0.137360 0.832078 0.305280 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Cu-Mg-O-Sn",
"density": 6.3827936132234075,
"density_atomic": 0.08718334432435941,
"volume": 229.40161512491912,
"volume_molar": 6.9074440842680405,
"formula_full": "Mg1 Cu3 Sn4 O12",
"formula_reduced": "MgCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 1.72717946,
"spacegroup": 204
},
{
"id": "jvasp-119429",
"created_at": "2022-09-04T14:38:51.378989Z",
"updated_at": "2022-09-04T14:38:51.379010Z",
"structure_string": "Mg2 Cu4 Si2 Se8\n1.0\n6.571608 -0.000000 0.000000\n0.000000 6.835380 0.000000\n0.000000 -0.000000 7.997721\nMg Cu Si Se\n2 4 2 8\ndirect\n0.994960 0.653651 0.500000 Mg\n0.494960 0.346349 -0.000000 Mg\n0.007718 0.177868 0.752638 Cu\n0.007718 0.177868 0.247362 Cu\n0.507719 0.822132 0.747361 Cu\n0.507719 0.822132 0.252638 Cu\n0.497539 0.324686 0.500000 Si\n0.997539 0.675314 -0.000000 Si\n0.375050 0.158446 0.733163 Se\n0.375050 0.158446 0.266837 Se\n0.875050 0.841554 0.766837 Se\n0.875050 0.841554 0.233163 Se\n0.851443 0.304968 0.500000 Se\n0.351443 0.695032 -0.000000 Se\n0.390323 0.648146 0.500000 Se\n0.890323 0.351854 -0.000000 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Si",
"Se"
],
"chemical_system": "Cu-Mg-Se-Si",
"density": 4.578957226380359,
"density_atomic": 0.04453684209509736,
"volume": 359.2531317293663,
"volume_molar": 13.521705798406664,
"formula_full": "Mg2 Cu4 Si2 Se8",
"formula_reduced": "MgCu2SiSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.9486377520833332,
"spacegroup": 31
},
{
"id": "jvasp-21298",
"created_at": "2022-09-04T14:37:09.826608Z",
"updated_at": "2022-09-04T14:37:09.826638Z",
"structure_string": "Mg2 Cu2 Si4 O12\n1.0\n4.892551 -0.062736 0.941303\n1.117739 6.475143 0.445829\n-0.147416 -0.123985 6.583770\nMg Cu Si O\n2 2 4 12\ndirect\n0.750001 0.267663 0.732354 Mg\n0.249999 0.732337 0.267647 Mg\n0.249996 0.099117 0.900876 Cu\n0.750001 0.900885 0.099124 Cu\n0.296873 0.208788 0.387968 Si\n0.203115 0.612037 0.791207 Si\n0.796883 0.387963 0.208793 Si\n0.703126 0.791212 0.612032 Si\n0.630516 0.976556 0.781863 O\n0.869474 0.218120 0.023457 O\n0.631535 0.606809 0.149579 O\n0.868487 0.850409 0.393202 O\n0.368464 0.393189 0.850421 O\n-0.092725 0.590569 0.708169 O\n0.092723 0.409431 0.291832 O\n0.407282 0.708158 0.590576 O\n0.369482 0.023443 0.218137 O\n0.592718 0.291843 0.409424 O\n0.131513 0.149590 0.606798 O\n0.130527 0.781880 0.976543 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cu-Mg-O-Si",
"density": 3.794401027296765,
"density_atomic": 0.09520277234647984,
"volume": 210.07791587425876,
"volume_molar": 6.325593899811124,
"formula_full": "Mg2 Cu2 Si4 O12",
"formula_reduced": "MgCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.08543877,
"spacegroup": 15
},
{
"id": "jvasp-49604",
"created_at": "2022-09-04T14:37:27.588735Z",
"updated_at": "2022-09-04T14:37:27.588745Z",
"structure_string": "Mg4 Cu2 Sb2 O12\n1.0\n0.000000 5.405380 -0.019144\n7.373995 0.000000 0.000000\n0.000000 -1.019975 -5.393248\nMg Cu Sb O\n4 2 2 12\ndirect\n0.465950 0.750000 0.419532 Mg\n0.534049 0.250000 0.580468 Mg\n0.935564 0.750000 0.972154 Mg\n0.064436 0.250000 0.027846 Mg\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.354449 0.554698 0.673360 O\n0.596996 0.750000 0.080079 O\n0.645550 0.054698 0.326640 O\n0.127463 0.250000 0.410393 O\n0.135107 0.927243 0.207742 O\n0.864892 0.072758 0.792258 O\n0.135107 0.572758 0.207742 O\n0.354449 0.945303 0.673360 O\n0.872536 0.750000 0.589607 O\n0.645550 0.445303 0.326640 O\n0.864892 0.427242 0.792258 O\n0.403003 0.250000 0.919921 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Mg-O-Sb",
"density": 5.093396418617923,
"density_atomic": 0.09297362023978789,
"volume": 215.11478146616298,
"volume_molar": 6.4772574677293635,
"formula_full": "Mg4 Cu2 Sb2 O12",
"formula_reduced": "Mg2CuSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4897585650000005,
"spacegroup": 11
}
]
}