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{
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"results": [
{
"id": "jvasp-50017",
"created_at": "2022-09-04T14:37:08.177967Z",
"updated_at": "2022-09-04T14:37:08.177987Z",
"structure_string": "Ti6 N4 O6\n1.0\n-0.000000 3.766254 0.000000\n-4.959501 1.883127 0.000000\n0.000000 -0.000000 10.026242\nTi N O\n6 4 6\ndirect\n0.133466 0.733068 0.941409 Ti\n0.134918 0.730165 0.550857 Ti\n0.195371 0.609260 0.245988 Ti\n0.804629 0.390740 0.745988 Ti\n0.865082 0.269835 0.050857 Ti\n0.866534 0.266931 0.441409 Ti\n0.046724 0.906554 0.382246 N\n0.696652 0.606693 0.576407 N\n0.303348 0.393307 0.076407 N\n0.953276 0.093445 0.882246 N\n0.045163 0.909676 0.119684 O\n0.685320 0.629360 0.922727 O\n0.754443 0.491114 0.260681 O\n0.245557 0.508886 0.760681 O\n0.314680 0.370640 0.422727 O\n0.954836 0.090324 0.619684 O\n",
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{
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"updated_at": "2022-09-04T14:37:08.373903Z",
"structure_string": "Ca6 C6 Cl4\n1.0\n3.830388 -0.000000 -0.000000\n-1.915194 6.688267 0.000000\n0.000000 0.000000 11.515493\nCa C Cl\n6 6 4\ndirect\n0.344094 0.688187 0.560586 Ca\n0.655908 0.311814 0.439414 Ca\n0.655908 0.311814 0.060586 Ca\n0.344094 0.688187 0.939414 Ca\n0.878902 0.757801 0.250000 Ca\n0.121100 0.242199 0.750000 Ca\n0.733109 0.466217 0.635279 C\n0.266893 0.533784 0.364721 C\n0.266893 0.533784 0.135279 C\n0.733109 0.466217 0.864721 C\n0.256521 0.513042 0.250000 C\n0.743480 0.486958 0.750000 C\n0.470529 0.941055 0.750000 Cl\n0.529473 0.058945 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 16,
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"elements": [
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"Cl"
],
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"density": 2.557379502233101,
"density_atomic": 0.05423517886046285,
"volume": 295.0114729254431,
"volume_molar": 11.10375384857467,
"formula_full": "Ca6 C6 Cl4",
"formula_reduced": "Ca3C3Cl2",
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"spacegroup": 63
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{
"id": "jvasp-111794",
"created_at": "2022-09-04T14:38:40.943989Z",
"updated_at": "2022-09-04T14:38:40.944020Z",
"structure_string": "Nd2 Co19 Si3\n1.0\n6.882893 0.014014 3.119681\n-0.046711 6.882748 3.119681\n0.002742 0.002766 6.305000\nNd Co Si\n2 19 3\ndirect\n0.747289 0.747289 0.126704 Nd\n0.252711 0.252712 0.873296 Nd\n0.500000 0.500000 -0.000000 Co\n0.921485 0.330898 0.308859 Co\n0.330898 0.921486 0.308859 Co\n0.418422 0.669185 0.641841 Co\n0.669185 0.418423 0.641841 Co\n0.167745 0.581115 0.061052 Co\n0.581115 0.167744 0.061052 Co\n0.832071 0.079950 0.228762 Co\n0.079950 0.832072 0.228762 Co\n0.078514 0.669102 0.691141 Co\n0.669101 0.078514 0.691141 Co\n0.581577 0.330815 0.358159 Co\n0.330815 0.581578 0.358158 Co\n0.832255 0.418885 0.938948 Co\n0.418884 0.832256 0.938948 Co\n0.167929 0.920050 0.771237 Co\n0.920049 0.167929 0.771238 Co\n0.746597 0.746597 0.626461 Co\n0.253403 0.253403 0.373539 Co\n-0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n-0.000000 0.000000 0.500000 Si\n",
"nsites": 24,
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"elements": [
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"Si"
],
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"density": 8.300485334603534,
"density_atomic": 0.0803821595932057,
"volume": 298.5737148822336,
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"formula_full": "Nd2 Co19 Si3",
"formula_reduced": "Nd2Co19Si3",
"formula_anonymous": "A2B3C19",
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"spacegroup": 12
},
{
"id": "jvasp-60886",
"created_at": "2022-09-04T14:35:45.223888Z",
"updated_at": "2022-09-04T14:35:45.223915Z",
"structure_string": "Mg6 Mn4 Al36\n1.0\n0.000000 7.241395 7.241395\n7.241395 -0.000000 7.241395\n7.241395 7.241395 -0.000000\nMg Mn Al\n6 4 36\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.874999 0.375000 0.874999 Mg\n0.125000 0.625000 0.125000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.209383 0.441679 0.674467 Al\n0.941679 0.709383 0.674467 Al\n0.790616 0.825532 0.325532 Al\n0.674467 0.174468 0.209383 Al\n0.674467 0.709383 0.941679 Al\n0.674467 0.441679 0.209383 Al\n0.941679 0.174468 0.674467 Al\n0.209383 0.174468 0.674467 Al\n0.941679 0.174468 0.209383 Al\n0.209383 0.174468 0.941679 Al\n0.674467 0.441679 0.674467 Al\n0.674467 0.709383 0.674467 Al\n0.674467 0.174468 0.941679 Al\n0.762431 0.262431 0.487568 Al\n0.325532 0.558320 0.790616 Al\n0.487568 0.987568 0.762431 Al\n0.487568 0.262431 0.762431 Al\n0.762431 0.987568 0.487568 Al\n0.487568 0.262431 0.487568 Al\n0.762431 0.987568 0.762431 Al\n0.237568 0.012431 0.512431 Al\n0.512431 0.737568 0.237568 Al\n0.512431 0.012431 0.237568 Al\n0.237568 0.737568 0.512431 Al\n0.512431 0.737568 0.512431 Al\n0.237568 0.012431 0.237568 Al\n0.325532 0.558320 0.325532 Al\n0.325532 0.290616 0.325532 Al\n0.790616 0.825532 0.058320 Al\n0.058320 0.825532 0.790616 Al\n0.790616 0.558320 0.325532 Al\n0.058320 0.290616 0.325532 Al\n0.325532 0.825532 0.790616 Al\n0.325532 0.825532 0.058320 Al\n0.325532 0.290616 0.058320 Al\n0.058320 0.825532 0.325532 Al\n",
"nsites": 46,
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"elements": [
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"Mn",
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],
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"density": 2.9231898305793593,
"density_atomic": 0.06057049496385919,
"volume": 759.4456678527554,
"volume_molar": 9.942366763872828,
"formula_full": "Mg6 Mn4 Al36",
"formula_reduced": "Mg3(MnAl9)2",
"formula_anonymous": "A2B3C18",
"energy_above_hull": 2.0055409579460277,
"spacegroup": 227
},
{
"id": "jvasp-29264",
"created_at": "2022-09-04T14:38:39.401103Z",
"updated_at": "2022-09-04T14:38:39.401118Z",
"structure_string": "Sb4 Au6 F36\n1.0\n8.460529 0.000000 0.000000\n0.000000 8.259093 -3.862505\n0.000000 -0.009317 9.696196\nSb Au F\n4 6 36\ndirect\n0.124647 0.139978 0.276439 Sb\n0.624647 0.360022 0.223561 Sb\n0.875353 0.860021 0.723560 Sb\n0.375353 0.639978 0.776439 Sb\n0.668458 0.797810 0.130567 Au\n0.168458 0.702189 0.369432 Au\n0.000000 0.500000 -0.000000 Au\n0.831542 0.297810 0.630568 Au\n0.331542 0.202189 0.869433 Au\n0.500000 -0.000000 0.500000 Au\n0.472288 0.335095 0.046964 F\n0.972288 0.164904 0.453036 F\n0.229136 0.605642 0.617243 F\n0.729136 0.894357 0.882757 F\n0.770864 0.394357 0.382757 F\n0.368873 0.417873 0.744738 F\n0.868873 0.082126 0.755262 F\n0.631127 0.582126 0.255262 F\n0.027712 0.835095 0.546964 F\n0.216414 0.681762 0.928992 F\n0.716414 0.818237 0.571007 F\n0.270864 0.105642 0.117243 F\n0.131127 0.917873 0.244738 F\n0.941293 0.094547 0.153101 F\n0.283586 0.181762 0.428992 F\n0.441293 0.405452 0.346899 F\n0.058707 0.905452 0.846898 F\n0.558707 0.594547 0.653101 F\n0.101019 0.365637 0.333784 F\n0.601019 0.134363 0.166216 F\n0.791510 0.908984 0.310653 F\n0.291510 0.591015 0.189346 F\n0.208490 0.091015 0.689346 F\n0.708490 0.408984 0.810654 F\n0.478863 0.895958 0.256586 F\n0.978863 0.604041 0.243414 F\n0.521137 0.104041 0.743414 F\n0.021137 0.395958 0.756586 F\n0.863022 0.701937 0.010142 F\n0.363022 0.798063 0.489857 F\n0.136978 0.298063 0.989857 F\n0.636978 0.201937 0.510143 F\n0.898981 0.634362 0.666216 F\n0.398981 0.865636 0.833783 F\n0.783586 0.318237 0.071008 F\n0.527712 0.664904 0.953036 F\n",
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"F"
],
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"volume": 677.2297915095743,
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"formula_full": "Sb4 Au6 F36",
"formula_reduced": "Sb2(AuF6)3",
"formula_anonymous": "A2B3C18",
"energy_above_hull": 0.0289778258695652,
"spacegroup": 14
},
{
"id": "jvasp-20919",
"created_at": "2022-09-04T14:38:16.500777Z",
"updated_at": "2022-09-04T14:38:16.500797Z",
"structure_string": "Mg6 Al36 Cr4\n1.0\n8.902847 -0.000000 5.140062\n2.967616 8.393685 5.140062\n-0.000000 -0.000000 10.280122\nMg Al Cr\n6 36 4\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.499999 Mg\n0.625000 0.625000 0.624999 Mg\n0.375000 0.375000 0.375000 Mg\n0.985049 0.264951 0.985048 Al\n0.558141 0.824754 0.292352 Al\n0.824753 0.558141 0.292352 Al\n0.824754 0.824754 0.558140 Al\n0.824754 0.824754 0.292352 Al\n0.292353 0.824754 0.824752 Al\n0.824753 0.292353 0.824752 Al\n0.707647 0.441859 0.175246 Al\n0.735049 0.014951 0.014951 Al\n0.175247 0.175247 0.441859 Al\n0.175247 0.707647 0.441859 Al\n0.985049 0.985049 0.264950 Al\n0.264951 0.264951 0.985048 Al\n0.985049 0.264951 0.264951 Al\n0.264952 0.985049 0.264951 Al\n0.014951 0.735049 0.014951 Al\n0.441860 0.707647 0.175246 Al\n0.707647 0.175247 0.441859 Al\n0.175247 0.441859 0.707646 Al\n0.175247 0.175247 0.707647 Al\n0.014951 0.014951 0.735049 Al\n0.735049 0.735049 0.014951 Al\n0.735049 0.014951 0.735048 Al\n0.264952 0.985049 0.985048 Al\n0.014951 0.735049 0.735048 Al\n0.175247 0.441859 0.175247 Al\n0.824753 0.292353 0.558140 Al\n0.558141 0.824754 0.824752 Al\n0.824753 0.558141 0.824752 Al\n0.292353 0.824754 0.558140 Al\n0.292353 0.558141 0.824752 Al\n0.558141 0.292353 0.824753 Al\n0.707647 0.175247 0.175247 Al\n0.441859 0.175247 0.175247 Al\n0.441859 0.175247 0.707646 Al\n0.175247 0.707647 0.175246 Al\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 46,
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"volume": 768.2098041204697,
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"formula_full": "Mg6 Al36 Cr4",
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"formula_anonymous": "A2B3C18",
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},
{
"id": "jvasp-117336",
"created_at": "2022-09-04T14:38:26.318855Z",
"updated_at": "2022-09-04T14:38:26.318883Z",
"structure_string": "Th2 Fe17 H3\n1.0\n6.295368 0.029263 0.709639\n0.637396 6.263086 0.709639\n0.032241 0.029263 6.335157\nTh Fe H\n2 17 3\ndirect\n0.655576 0.655575 0.655576 Th\n0.344425 0.344424 0.344425 Th\n0.093750 0.093750 0.093750 Fe\n0.906251 0.906250 0.906251 Fe\n0.661847 0.149911 0.661847 Fe\n0.149912 0.661847 0.661847 Fe\n0.661847 0.661847 0.149912 Fe\n0.338154 0.850089 0.338154 Fe\n0.850089 0.338153 0.338154 Fe\n0.338153 0.338153 0.850089 Fe\n0.280042 0.719959 0.000000 Fe\n0.719959 -0.000001 0.280042 Fe\n0.000000 0.280041 0.719959 Fe\n0.280041 -0.000001 0.719959 Fe\n0.000000 0.719959 0.280041 Fe\n0.719959 0.280041 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 -0.000001 0.500000 H\n",
"nsites": 22,
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"elements": [
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],
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},
{
"id": "jvasp-39413",
"created_at": "2022-09-04T14:37:59.668903Z",
"updated_at": "2022-09-04T14:37:59.668932Z",
"structure_string": "Lu2 Fe17 C3\n1.0\n4.245148 2.450936 4.147516\n-4.245148 2.450936 4.147516\n-0.000000 -4.901875 4.147516\nLu Fe C\n2 17 3\ndirect\n0.342355 0.342355 0.342355 Lu\n0.657645 0.657645 0.657645 Lu\n0.000000 0.499999 0.000001 Fe\n0.499999 0.000000 0.000001 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.345726 0.851240 0.345724 Fe\n0.345726 0.345726 0.851238 Fe\n0.851240 0.345726 0.345724 Fe\n0.148762 0.654274 0.654276 Fe\n0.654275 0.654275 0.148761 Fe\n0.654274 0.148762 0.654276 Fe\n0.282282 0.999999 0.717719 Fe\n0.999999 0.717719 0.282282 Fe\n0.717719 0.282281 1.000000 Fe\n0.717719 0.999999 0.282282 Fe\n0.999999 0.282282 0.717719 Fe\n0.282281 0.717719 1.000000 Fe\n0.903390 0.903390 0.903388 Fe\n0.096612 0.096612 0.096612 Fe\n0.500001 0.500001 1.000000 C\n1.000000 0.500000 0.500000 C\n0.500000 1.000000 0.500000 C\n",
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"elements": [
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],
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"density_atomic": 0.08496858315005966,
"volume": 258.91922854764647,
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"formula_full": "Lu2 Fe17 C3",
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{
"id": "jvasp-97669",
"created_at": "2022-09-04T14:36:07.643766Z",
"updated_at": "2022-09-04T14:36:07.643782Z",
"structure_string": "Fe3 P2 H16 O16\n1.0\n-4.938370 6.392389 3.545134\n4.915106 -6.392389 1.239739\n4.938370 6.392389 -3.545134\nFe P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.402552 -0.000000 0.402552 Fe\n0.597448 -0.000000 0.597448 Fe\n0.939260 0.246798 0.307539 P\n0.060741 0.753202 0.692462 P\n0.461172 0.211566 0.190488 H\n0.978922 0.788434 0.249607 H\n0.021078 0.211567 0.750394 H\n0.654515 0.227364 0.175570 H\n0.948205 0.772635 0.427151 H\n0.345485 0.772636 0.824430 H\n0.051795 0.227365 0.572850 H\n0.538828 0.788435 0.809512 H\n0.407164 0.622127 0.040820 H\n0.581307 0.622127 0.214963 H\n0.592836 0.377874 0.959180 H\n0.616702 0.561506 0.672795 H\n0.111290 0.438495 0.055197 H\n0.383298 0.438495 0.327205 H\n0.888711 0.561506 0.944804 H\n0.418693 0.377874 0.785038 H\n0.545214 0.919255 0.823131 O\n0.903876 0.080746 0.625960 O\n0.180341 0.405720 0.981437 O\n0.575718 0.594281 0.774621 O\n0.819659 0.594280 0.018563 O\n0.424282 0.405719 0.225379 O\n0.223145 0.462707 0.441467 O\n0.305047 0.920532 0.615485 O\n0.776855 0.537294 0.558534 O\n0.021240 0.462707 0.239561 O\n0.694953 0.079469 0.384515 O\n0.213931 0.061877 0.847947 O\n0.786070 0.938124 0.152054 O\n0.096124 0.919255 0.374041 O\n0.978761 0.537294 0.760439 O\n0.454786 0.080746 0.176870 O\n",
"nsites": 37,
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"elements": [
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],
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"volume_molar": 4.8997953363688955,
"formula_full": "Fe3 P2 H16 O16",
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},
{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
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"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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"formula_full": "Zn3 As2 H16 O16",
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},
{
"id": "jvasp-29231",
"created_at": "2022-09-04T14:35:53.369767Z",
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"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
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],
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"density_atomic": 0.12433944953719286,
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"volume_molar": 4.843306595304361,
"formula_full": "Mg3 P2 H16 O16",
"formula_reduced": "Mg3P2(HO)16",
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},
{
"id": "jvasp-31311",
"created_at": "2022-09-04T14:38:33.239248Z",
"updated_at": "2022-09-04T14:38:33.239273Z",
"structure_string": "K2 Li14 Pb3 O14\n1.0\n6.547872 -0.000000 -3.156526\n-1.829061 6.785737 -3.794189\n0.024837 0.015224 8.421211\nK Li Pb O\n2 14 3 14\ndirect\n0.242375 0.500000 -0.000000 K\n0.757625 0.500000 -0.000000 K\n0.139370 0.709549 0.733094 Li\n0.860630 0.976456 0.266906 Li\n0.593724 0.023544 0.733093 Li\n0.500000 0.841347 -0.000000 Li\n0.500000 0.158653 -0.000000 Li\n0.769607 0.414319 0.539213 Li\n0.230393 0.585680 0.460787 Li\n0.230393 0.875106 0.460787 Li\n0.769607 0.124894 0.539213 Li\n0.593724 0.709549 0.733093 Li\n0.860630 0.290451 0.266906 Li\n0.406276 0.976456 0.266906 Li\n0.139370 0.023544 0.733094 Li\n0.406276 0.290451 0.266906 Li\n0.727144 0.727144 0.454288 Pb\n0.000000 0.000000 0.000000 Pb\n0.272857 0.272856 0.545712 Pb\n0.045367 0.751521 0.503042 O\n0.542325 0.248479 0.496958 O\n0.954633 0.248479 0.496957 O\n0.457675 0.751521 0.503042 O\n0.702404 0.000000 -0.000000 O\n0.297596 0.000000 -0.000000 O\n0.873357 0.682234 0.746713 O\n0.126643 0.317766 0.253286 O\n0.126644 0.935521 0.253287 O\n0.873357 0.064480 0.746713 O\n0.626042 0.408908 0.252084 O\n0.373959 0.591092 0.747915 O\n0.373958 0.156823 0.747915 O\n0.626042 0.843177 0.252084 O\n",
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}
]
}