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{
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{
"id": "jvasp-45178",
"created_at": "2022-09-04T14:37:59.212734Z",
"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
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"formula_full": "Li6 Fe2 Si2 B2 O14",
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{
"id": "jvasp-46758",
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"structure_string": "Li6 V1 Co1 P2 C2 O14\n1.0\n0.000000 4.923329 0.070468\n6.403008 0.000000 0.000000\n0.000000 -0.845646 -8.430191\nLi V Co P C O\n6 1 1 2 2 14\ndirect\n0.797355 0.000000 0.896827 Li\n0.267659 0.775989 0.723916 Li\n0.267659 0.224011 0.723916 Li\n0.735872 0.252591 0.273926 Li\n0.735872 0.747409 0.273926 Li\n0.199121 0.500000 0.106836 Li\n0.793287 0.500000 0.674297 V\n0.212236 0.000000 0.330205 Co\n0.265720 0.500000 0.410096 P\n0.728238 0.000000 0.590311 P\n0.670938 0.500000 0.960360 C\n0.329509 0.000000 0.037150 C\n0.515624 0.000000 0.159443 O\n0.160975 0.312448 0.303914 O\n0.160975 0.687552 0.303914 O\n0.830680 0.000000 0.427085 O\n0.585306 0.500000 0.438481 O\n0.410802 0.000000 0.572949 O\n0.924065 0.500000 0.930739 O\n0.840978 0.186585 0.697265 O\n0.840978 0.813415 0.697265 O\n0.489292 0.500000 0.834395 O\n0.400110 0.000000 0.893945 O\n0.600926 0.500000 0.101579 O\n0.158490 0.500000 0.574146 O\n0.077328 0.000000 0.063113 O\n",
"nsites": 26,
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"elements": [
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"V",
"Co",
"P",
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"O"
],
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"density_atomic": 0.09797539543097113,
"volume": 265.37274879710367,
"volume_molar": 6.146584796631843,
"formula_full": "Li6 V1 Co1 P2 C2 O14",
"formula_reduced": "Li6VCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
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"spacegroup": 6
},
{
"id": "jvasp-25667",
"created_at": "2022-09-04T14:37:45.496889Z",
"updated_at": "2022-09-04T14:37:45.496906Z",
"structure_string": "K6 Sc2 Si4 O14\n1.0\n2.826282 -4.895265 0.000000\n2.826282 4.895265 -0.000000\n-0.000000 0.000000 13.793198\nK Sc Si O\n6 2 4 14\ndirect\n0.333333 0.666666 0.592787 K\n0.000000 0.000000 0.750000 K\n0.666666 0.333333 0.407213 K\n0.333333 0.666666 0.907213 K\n0.666666 0.333333 0.092787 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.128868 Si\n0.666666 0.333333 0.871132 Si\n0.333333 0.666666 0.371132 Si\n0.666666 0.333333 0.628868 Si\n0.174448 0.348896 0.407920 O\n0.825551 0.174448 0.592080 O\n0.825551 0.174448 0.907920 O\n0.174448 0.825551 0.092080 O\n0.825551 0.651104 0.592080 O\n0.348896 0.174448 0.907920 O\n0.348896 0.174448 0.592080 O\n0.651104 0.825551 0.092080 O\n0.174448 0.348896 0.092080 O\n0.174448 0.825551 0.407920 O\n0.825551 0.651104 0.907920 O\n0.666666 0.333333 0.750000 O\n0.651104 0.825551 0.407920 O\n0.333333 0.666666 0.250000 O\n",
"nsites": 26,
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"elements": [
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"Sc",
"Si",
"O"
],
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"density_atomic": 0.06812188900673634,
"volume": 381.6688054177263,
"volume_molar": 8.840243345871531,
"formula_full": "K6 Sc2 Si4 O14",
"formula_reduced": "K3ScSi2O7",
"formula_anonymous": "AB2C3D7",
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},
{
"id": "jvasp-30464",
"created_at": "2022-09-04T14:38:05.448794Z",
"updated_at": "2022-09-04T14:38:05.448811Z",
"structure_string": "Tl2 I6 O18\n1.0\n4.961544 2.863398 4.753149\n-4.959622 2.862558 4.751594\n0.000232 -5.725651 4.752241\nTl I O\n2 6 18\ndirect\n0.825389 0.825495 0.825452 Tl\n0.174610 0.174506 0.174547 Tl\n0.289527 0.876328 0.587560 I\n0.587439 0.289659 0.876214 I\n0.876181 0.587229 0.289552 I\n0.710473 0.123671 0.412439 I\n0.412560 0.710342 0.123785 I\n0.123818 0.412772 0.710448 I\n0.930534 0.032732 0.301398 O\n0.967046 0.698728 0.069576 O\n0.698472 0.069541 0.967148 O\n0.069465 0.967269 0.698600 O\n0.912810 0.568789 0.680242 O\n0.568784 0.680093 0.912823 O\n0.680102 0.912798 0.568843 O\n0.087190 0.431211 0.319757 O\n0.578257 0.783822 0.258956 O\n0.319898 0.087202 0.431156 O\n0.258709 0.578497 0.784364 O\n0.301529 0.930458 0.032852 O\n0.783992 0.258976 0.578053 O\n0.741291 0.421503 0.215636 O\n0.421744 0.216179 0.741044 O\n0.216007 0.741024 0.421946 O\n0.431216 0.319908 0.087177 O\n0.032955 0.301273 0.930422 O\n",
"nsites": 26,
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"elements": [
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"I",
"O"
],
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"density_atomic": 0.0642067067126227,
"volume": 404.94212102126926,
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"formula_full": "Tl2 I6 O18",
"formula_reduced": "Tl(IO3)3",
"formula_anonymous": "AB3C9",
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"spacegroup": 148
},
{
"id": "jvasp-45957",
"created_at": "2022-09-04T14:38:00.995472Z",
"updated_at": "2022-09-04T14:38:00.995505Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
"nsites": 26,
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"elements": [
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"Mg",
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"O"
],
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"density_atomic": 0.08570242390642847,
"volume": 303.37531676335425,
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"formula_full": "Na6 Mg2 P2 C2 O14",
"formula_reduced": "Na3MgPCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-27065",
"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
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"elements": [
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],
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"density": 2.916631971131825,
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"volume": 404.41669670213054,
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"formula_full": "K6 Mn4 O16",
"formula_reduced": "K3Mn2O8",
"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-46752",
"created_at": "2022-09-04T14:38:03.817140Z",
"updated_at": "2022-09-04T14:38:03.817158Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.000000 4.934712 0.075261\n6.370040 0.000000 0.000000\n0.000000 -0.776443 -8.651599\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.804086 0.500000 0.887377 Li\n0.277422 0.268142 0.735220 Li\n0.277422 0.731858 0.735220 Li\n0.718901 0.767402 0.264439 Li\n0.718901 0.232599 0.264439 Li\n0.193962 0.000000 0.104652 Li\n0.777324 0.000000 0.653932 Mn\n0.195440 0.500000 0.334253 Cr\n0.265762 0.000000 0.406880 P\n0.745714 0.500000 0.595542 P\n0.668395 0.000000 0.960574 C\n0.323096 0.500000 0.040564 C\n0.485161 0.500000 0.172043 O\n0.149225 0.811742 0.306000 O\n0.149225 0.188259 0.306000 O\n0.832452 0.500000 0.429922 O\n0.583806 0.000000 0.417244 O\n0.431460 0.500000 0.588419 O\n0.921730 0.000000 0.940904 O\n0.865508 0.688503 0.694819 O\n0.865508 0.311497 0.694819 O\n0.489226 0.000000 0.837938 O\n0.424126 0.500000 0.909039 O\n0.586571 0.000000 0.098502 O\n0.183067 0.000000 0.571662 O\n0.066514 0.500000 0.049602 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.803634845607705,
"density_atomic": 0.09573436022287798,
"volume": 271.5848305610412,
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
"formula_reduced": "Li6MnCrP2(CO7)2",
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{
"id": "jvasp-20898",
"created_at": "2022-09-04T14:37:45.235249Z",
"updated_at": "2022-09-04T14:37:45.235273Z",
"structure_string": "Ta8 Mn2 S16\n1.0\n3.313583 -5.739294 -0.000000\n3.313583 5.739294 0.000000\n0.000000 -0.000000 11.802437\nTa Mn S\n8 2 16\ndirect\n0.505068 0.010136 0.250000 Ta\n0.010136 0.505068 0.750000 Ta\n0.494931 0.505068 0.750000 Ta\n0.505068 0.494931 0.250000 Ta\n0.989863 0.494931 0.250000 Ta\n0.494931 0.989863 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666666 0.613569 S\n0.666666 0.333333 0.113569 S\n0.666666 0.333333 0.386431 S\n0.333333 0.666666 0.886432 S\n0.670063 0.835031 0.383887 S\n0.329937 0.164968 0.883888 S\n0.835031 0.670063 0.883888 S\n0.329937 0.164968 0.616113 S\n0.164968 0.329937 0.116113 S\n0.164968 0.835031 0.383887 S\n0.670063 0.835031 0.116113 S\n0.835031 0.164968 0.883888 S\n0.835031 0.164968 0.616113 S\n0.835031 0.670063 0.616113 S\n0.164968 0.835031 0.116113 S\n0.164968 0.329937 0.383887 S\n",
"nsites": 26,
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"elements": [
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],
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"density": 7.65889538475144,
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"volume": 448.90868983163335,
"volume_molar": 10.397658917512604,
"formula_full": "Ta8 Mn2 S16",
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"spacegroup": 194
},
{
"id": "jvasp-46759",
"created_at": "2022-09-04T14:38:03.973032Z",
"updated_at": "2022-09-04T14:38:03.973057Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 4.930511 0.132088\n6.304631 0.000000 0.000000\n0.000000 -0.575871 -8.505153\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.210838 0.750000 0.106568 Li\n0.736886 0.991805 0.259697 Li\n0.736886 0.508195 0.259697 Li\n0.263114 0.491805 0.740303 Li\n0.263114 0.008195 0.740303 Li\n0.789162 0.250000 0.893431 Li\n0.225886 0.250000 0.351970 Zn\n0.774114 0.750000 0.648029 Zn\n0.735260 0.250000 0.590252 P\n0.264739 0.750000 0.409747 P\n0.310599 0.250000 0.041603 C\n0.689401 0.750000 0.958397 C\n0.510210 0.750000 0.834278 O\n0.845614 0.059863 0.693349 O\n0.845614 0.440137 0.693349 O\n0.416879 0.250000 0.575975 O\n0.173140 0.750000 0.576770 O\n0.826860 0.250000 0.423229 O\n0.056702 0.250000 0.061634 O\n0.154386 0.559863 0.306651 O\n0.154386 0.940137 0.306651 O\n0.489790 0.250000 0.165721 O\n0.604455 0.750000 0.098545 O\n0.395545 0.250000 0.901454 O\n0.583121 0.750000 0.424024 O\n0.943298 0.750000 0.938365 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.035520868998735,
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"volume_molar": 6.112555366592995,
"formula_full": "Li6 Zn2 P2 C2 O14",
"formula_reduced": "Li3ZnPCO7",
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},
{
"id": "jvasp-19164",
"created_at": "2022-09-04T14:38:35.736143Z",
"updated_at": "2022-09-04T14:38:35.736157Z",
"structure_string": "Ta4 Zn4 Sn2 O16\n1.0\n5.433725 0.001451 -0.040195\n-0.002083 5.938185 -0.001524\n-0.344574 -2.967852 10.450940\nTa Zn Sn O\n4 4 2 16\ndirect\n0.711971 0.283627 0.250764 Ta\n0.785683 0.032992 0.749213 Ta\n0.285689 0.716754 0.749228 Ta\n0.211975 0.967380 0.250771 Ta\n0.778517 0.431089 0.561044 Zn\n0.719113 0.869962 0.438938 Zn\n0.219152 0.569310 0.438948 Zn\n0.278542 0.130432 0.561048 Zn\n0.248817 0.311184 0.000143 Sn\n0.748833 0.689165 -0.000149 Sn\n0.850143 0.547640 0.397887 O\n0.647528 0.149804 0.602095 O\n0.147519 0.452752 0.602095 O\n0.350130 0.850600 0.397897 O\n0.085418 0.931243 0.637942 O\n0.412275 0.293197 0.362084 O\n0.112611 0.682899 0.139163 O\n0.981813 0.833838 0.839261 O\n0.885051 0.317457 0.860835 O\n0.612526 0.456383 0.139146 O\n0.515755 0.994492 0.160701 O\n0.912240 0.069156 0.362047 O\n0.481908 0.005874 0.839291 O\n0.015835 0.166506 0.160713 O\n0.385144 0.543977 0.860835 O\n0.585374 0.707197 0.637891 O\n",
"nsites": 26,
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"elements": [
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"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ta-Zn",
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"density_atomic": 0.07712665372447713,
"volume": 337.10784462244294,
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"formula_full": "Ta4 Zn4 Sn2 O16",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-119591",
"created_at": "2022-09-04T14:38:35.944469Z",
"updated_at": "2022-09-04T14:38:35.944490Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.015684 0.000000 0.000000\n-0.000000 6.752338 4.956596\n-0.000000 0.083222 9.973089\nLi Co P O\n2 4 4 16\ndirect\n0.405322 0.504649 0.504583 Li\n0.594677 0.504649 0.004583 Li\n0.065386 0.494054 0.247259 Co\n0.406680 -0.002778 0.756227 Co\n0.593320 -0.002777 0.256227 Co\n0.934613 0.494054 0.747260 Co\n0.436275 0.753342 0.630368 P\n0.087260 0.244361 0.120462 P\n0.563724 0.753342 0.130368 P\n0.912739 0.244361 0.620462 P\n0.522138 0.948268 0.600763 O\n0.136798 0.721515 0.673218 O\n0.499871 0.758397 0.474407 O\n0.035137 0.266233 0.957746 O\n0.590895 0.568087 0.780241 O\n0.389845 0.243529 0.157129 O\n0.955937 0.050360 0.268120 O\n0.409105 0.568087 0.280241 O\n0.500128 0.758397 0.974407 O\n0.044062 0.050360 0.768120 O\n0.964260 0.432514 0.096544 O\n0.477861 0.948268 0.100762 O\n0.610154 0.243528 0.657130 O\n0.863201 0.721516 0.173218 O\n-0.035137 0.266233 0.457746 O\n0.035739 0.432514 0.596544 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1138621521109133,
"density_atomic": 0.07745112699735962,
"volume": 335.6955671011264,
"volume_molar": 7.775407529196186,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9310462153846157,
"spacegroup": 7
},
{
"id": "jvasp-113063",
"created_at": "2022-09-04T14:38:44.423854Z",
"updated_at": "2022-09-04T14:38:44.423884Z",
"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.741951 -0.049935 1.952633\n-3.639965 6.833078 1.952633\n0.021079 0.034856 7.200275\nRb Al Si O\n2 2 6 16\ndirect\n0.286071 0.297962 0.855782 Rb\n0.702038 0.713929 0.144216 Rb\n0.596503 0.834180 0.659533 Al\n0.165820 0.403497 0.340465 Al\n0.800305 0.178731 0.224552 Si\n0.196872 0.811883 0.780146 Si\n0.188117 0.803128 0.219853 Si\n0.400199 0.160070 0.341978 Si\n0.839929 0.599801 0.658020 Si\n0.821269 0.199695 0.775447 Si\n0.968451 0.705885 0.405529 O\n0.337795 0.713977 0.748267 O\n0.738212 0.360015 0.733351 O\n0.353089 0.339604 0.279243 O\n0.660396 0.646911 0.720756 O\n0.706808 0.957582 0.391401 O\n0.294115 0.031548 0.594470 O\n0.326459 0.019179 0.215768 O\n0.152168 0.847832 -0.000000 O\n0.842345 0.157654 -0.000000 O\n0.007576 0.333790 0.213792 O\n0.286023 0.662205 0.251732 O\n0.980820 0.673541 0.784231 O\n0.666210 -0.007576 0.786207 O\n0.042418 0.293191 0.608597 O\n0.639985 0.261788 0.266648 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Rb-Si",
"density": 2.8487460868274654,
"density_atomic": 0.06868538211504693,
"volume": 378.5376043544522,
"volume_molar": 8.767718216829616,
"formula_full": "Rb2 Al2 Si6 O16",
"formula_reduced": "RbAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy_above_hull": 2.553215123076923,
"spacegroup": 5
}
]
}