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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=825",
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"results": [
{
"id": "jvasp-64459",
"created_at": "2022-09-04T14:35:52.114405Z",
"updated_at": "2022-09-04T14:35:52.114430Z",
"structure_string": "Ba4 Cr1 Te1\n1.0\n0.000000 5.140047 5.140047\n5.140047 -0.000000 5.140047\n5.140047 5.140047 0.000000\nBa Cr Te\n4 1 1\ndirect\n0.125108 0.624964 0.624964 Ba\n0.624964 0.624964 0.624964 Ba\n0.624964 0.125108 0.624964 Ba\n0.624964 0.624964 0.125108 Ba\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Te\n",
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{
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"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",
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
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{
"id": "jvasp-36485",
"created_at": "2022-09-04T14:37:34.604047Z",
"updated_at": "2022-09-04T14:37:34.604064Z",
"structure_string": "Ba3 Bi1 Sb1\n1.0\n6.475914 -0.000000 -0.000000\n0.000000 6.475914 -0.000000\n-0.000000 0.000000 6.475914\nBa Bi Sb\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.01841055099002756,
"volume": 271.5833981670809,
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},
{
"id": "jvasp-89850",
"created_at": "2022-09-04T14:35:45.354438Z",
"updated_at": "2022-09-04T14:35:45.354460Z",
"structure_string": "Cr2 H16 N4 O8\n1.0\n5.557236 3.177008 -2.622049\n-5.557236 3.177008 2.622049\n-0.002215 0.000000 7.691763\nCr H N O\n2 16 4 8\ndirect\n0.827214 0.172787 0.785957 Cr\n0.172786 0.827214 0.214042 Cr\n0.918384 0.343647 0.195745 H\n0.656353 0.081617 0.195745 H\n0.081617 0.656354 0.804254 H\n0.858870 0.141130 0.410330 H\n0.141130 0.858871 0.589669 H\n0.920103 0.079898 0.249483 H\n0.079897 0.920103 0.750517 H\n0.343647 0.918384 0.804254 H\n0.393178 0.341876 0.179903 H\n0.341876 0.393179 0.820096 H\n0.606822 0.658125 0.820096 H\n0.588693 0.411308 0.394358 H\n0.411307 0.588693 0.605642 H\n0.436965 0.563036 0.264761 H\n0.563036 0.436965 0.735238 H\n0.658125 0.606822 0.179903 H\n0.839492 0.160508 0.263441 N\n0.160508 0.839493 0.736558 N\n0.519116 0.480885 0.253876 N\n0.480885 0.519116 0.746124 N\n0.927615 0.644956 0.078717 O\n0.680734 0.319267 0.641064 O\n0.319266 0.680734 0.358935 O\n0.909030 0.090971 0.660717 O\n0.090970 0.909030 0.339282 O\n0.072386 0.355045 0.921283 O\n0.644956 0.927615 0.921283 O\n0.355044 0.072386 0.078717 O\n",
"nsites": 30,
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],
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"formula_full": "Cr2 H16 N4 O8",
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{
"id": "jvasp-111545",
"created_at": "2022-09-04T14:38:41.058447Z",
"updated_at": "2022-09-04T14:38:41.058481Z",
"structure_string": "Mg6 Bi4 N8\n1.0\n7.071286 0.005265 -0.948515\n-7.672763 7.040397 0.000000\n0.011437 0.012464 5.446830\nMg Bi N\n6 4 8\ndirect\n0.220999 0.029801 0.142879 Mg\n0.779003 0.808803 0.357123 Mg\n0.779003 0.970200 0.857122 Mg\n0.220999 0.191198 0.642879 Mg\n0.000000 0.726055 0.750000 Mg\n0.000000 0.273945 0.250000 Mg\n0.645711 0.439147 0.195394 Bi\n0.354292 0.793438 0.304607 Bi\n0.645710 0.206563 0.695394 Bi\n0.354291 0.560853 0.804607 Bi\n0.359970 0.783756 0.884433 N\n0.186999 0.971879 0.532686 N\n0.813004 0.784881 0.967315 N\n0.813003 0.028122 0.467315 N\n0.186998 0.215120 0.032686 N\n0.640032 0.216244 0.115569 N\n0.359970 0.576213 0.384433 N\n0.640032 0.423787 0.615568 N\n",
"nsites": 18,
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],
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"density": 6.688521852595415,
"density_atomic": 0.06628474261765564,
"volume": 271.55570481472324,
"volume_molar": 9.085259325418184,
"formula_full": "Mg6 Bi4 N8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 15
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{
"id": "jvasp-62041",
"created_at": "2022-09-04T14:35:56.342881Z",
"updated_at": "2022-09-04T14:35:56.342911Z",
"structure_string": "Li4 Al4 H16\n1.0\n0.000000 4.837978 0.034786\n7.832046 0.000000 0.000000\n0.000000 -2.935720 -7.187804\nLi Al H\n4 4 16\ndirect\n0.579757 0.536967 0.829382 Li\n0.420242 0.036967 0.670617 Li\n0.420242 0.463033 0.170617 Li\n0.579757 0.963034 0.329382 Li\n0.145359 0.799339 0.931983 Al\n0.854641 0.299339 0.568016 Al\n0.854641 0.200662 0.068016 Al\n0.145359 0.700662 0.431983 Al\n0.197648 0.234927 0.626189 H\n0.802351 0.734927 0.873810 H\n0.248470 0.578750 0.615659 H\n0.751529 0.078750 0.884340 H\n0.751529 0.421250 0.384340 H\n0.248471 0.921250 0.115659 H\n0.366666 0.868995 0.480633 H\n0.177071 0.597892 0.258177 H\n0.633334 0.131006 0.519366 H\n0.366665 0.631006 0.980633 H\n0.197648 0.265074 0.126189 H\n0.822928 0.097891 0.241822 H\n0.822928 0.402109 0.741821 H\n0.177071 0.902109 0.758177 H\n0.633334 0.368994 0.019366 H\n0.802351 0.765074 0.373810 H\n",
"nsites": 24,
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"elements": [
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],
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"density": 0.9283505121978224,
"density_atomic": 0.08837983048916724,
"volume": 271.5551712100386,
"volume_molar": 6.8139311047198,
"formula_full": "Li4 Al4 H16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-106453",
"created_at": "2022-09-04T14:36:46.495837Z",
"updated_at": "2022-09-04T14:36:46.495869Z",
"structure_string": "Na2 Al1 Hg1 Cl6\n1.0\n6.294766 -0.000000 3.634285\n2.098255 5.934762 3.634285\n-0.000000 -0.000000 7.268570\nNa Al Hg Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500001 0.500000 0.499999 Hg\n0.772860 0.227140 0.227139 Cl\n0.227141 0.227140 0.772859 Cl\n0.227141 0.772859 0.772859 Cl\n0.227141 0.772859 0.227139 Cl\n0.772860 0.227140 0.772859 Cl\n0.772861 0.772859 0.227139 Cl\n",
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],
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"density": 2.973677558207323,
"density_atomic": 0.036827151216678816,
"volume": 271.5387878134612,
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},
{
"id": "jvasp-26793",
"created_at": "2022-09-04T14:37:12.907171Z",
"updated_at": "2022-09-04T14:37:12.907197Z",
"structure_string": "Na8 Ru4 O12\n1.0\n5.422949 -0.003303 -0.457776\n-2.766905 4.663972 -0.457776\n-0.019367 -0.033985 10.746122\nNa Ru O\n8 4 12\ndirect\n0.914949 0.085052 0.250000 Na\n0.841281 0.682308 -0.000040 Na\n0.682309 0.841281 0.499960 Na\n0.317692 0.158720 0.500039 Na\n0.000000 0.500000 0.500000 Na\n0.158720 0.317692 0.000039 Na\n0.085052 0.914949 0.750000 Na\n0.500000 0.000000 -0.000000 Na\n0.581995 0.418006 0.250000 Ru\n0.751072 0.248930 0.750000 Ru\n0.418006 0.581995 0.750000 Ru\n0.248929 0.751072 0.250000 Ru\n0.318233 0.487835 0.352898 O\n0.582203 0.120070 0.353121 O\n0.487835 0.318234 0.852898 O\n0.512167 0.681768 0.147101 O\n0.246762 0.049303 0.146143 O\n0.681768 0.512167 0.647101 O\n0.417798 0.879932 0.646878 O\n0.950699 0.753239 0.353856 O\n0.120069 0.582203 0.853121 O\n0.879932 0.417798 0.146878 O\n0.753239 0.950699 0.853856 O\n0.049302 0.246762 0.646143 O\n",
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"volume": 271.5290979830293,
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"spacegroup": 15
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{
"id": "jvasp-34307",
"created_at": "2022-09-04T14:37:16.273332Z",
"updated_at": "2022-09-04T14:37:16.273360Z",
"structure_string": "S6 N6 F6\n1.0\n6.494759 -0.031860 -1.103391\n-1.301411 6.363116 -1.103391\n-0.026134 -0.031860 6.587769\nS N F\n6 6 6\ndirect\n0.487228 0.167128 0.278669 S\n0.167128 0.278669 0.487228 S\n0.278669 0.487228 0.167128 S\n0.721332 0.512772 0.832873 S\n0.832872 0.721332 0.512773 S\n0.512773 0.832873 0.721332 S\n0.636035 0.830324 0.530874 N\n0.169677 0.469127 0.363966 N\n0.530874 0.636035 0.830324 N\n0.363966 0.169677 0.469127 N\n0.830324 0.530874 0.636035 N\n0.469127 0.363966 0.169677 N\n0.970453 0.098046 0.322396 F\n0.098046 0.322396 0.970453 F\n0.322396 0.970453 0.098046 F\n0.901955 0.677605 0.029548 F\n0.029548 0.901955 0.677605 F\n0.677605 0.029548 0.901955 F\n",
"nsites": 18,
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"elements": [
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{
"id": "jvasp-112849",
"created_at": "2022-09-04T14:38:44.623489Z",
"updated_at": "2022-09-04T14:38:44.623516Z",
"structure_string": "Li5 Mn7 O15\n1.0\n5.572635 0.093730 1.622482\n2.471629 4.995408 1.622482\n0.054592 0.034537 9.857235\nLi Mn O\n5 7 15\ndirect\n0.816998 0.816997 0.069218 Li\n0.244262 0.244262 0.239099 Li\n0.300956 0.300956 0.589600 Li\n0.683350 0.683350 0.433995 Li\n0.185232 0.185233 0.934087 Li\n0.247078 0.746522 0.751633 Mn\n0.746826 0.746826 0.751676 Mn\n0.746521 0.247079 0.751633 Mn\n-0.000341 -0.000340 0.495541 Mn\n0.767754 0.248459 0.241115 Mn\n0.248459 0.767755 0.241115 Mn\n0.494112 0.494111 0.005180 Mn\n0.615055 0.615055 0.645693 O\n0.840153 0.392359 0.868402 O\n0.653449 0.101045 0.633060 O\n0.878791 0.878792 0.857547 O\n0.101044 0.653450 0.633060 O\n0.102375 0.102376 0.631437 O\n0.614359 0.164273 0.131561 O\n0.872888 0.335268 0.377309 O\n0.116486 0.116486 0.133620 O\n0.335267 0.872888 0.377309 O\n0.164272 0.614359 0.131561 O\n0.392358 0.840153 0.868402 O\n0.604940 0.604940 0.137261 O\n0.892360 0.892360 0.365483 O\n0.391568 0.391569 0.870441 O\n",
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],
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"volume": 271.51010683533474,
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"formula_full": "Li5 Mn7 O15",
"formula_reduced": "Li5Mn7O15",
"formula_anonymous": "A5B7C15",
"energy_above_hull": 3.215272710727969,
"spacegroup": 8
},
{
"id": "jvasp-112888",
"created_at": "2022-09-04T14:38:43.275936Z",
"updated_at": "2022-09-04T14:38:43.275957Z",
"structure_string": "Pb4 C4 O12\n1.0\n8.545417 -0.000000 0.000000\n0.000000 5.223941 0.003301\n-0.000000 -0.004180 6.081245\nPb C O\n4 4 12\ndirect\n0.416990 0.250036 0.244485 Pb\n0.916990 0.749963 0.255514 Pb\n0.583010 0.749963 0.755514 Pb\n0.083010 0.250036 0.744485 Pb\n0.762158 0.249976 0.090000 C\n0.262158 0.750024 0.409999 C\n0.237842 0.750024 0.909999 C\n0.737842 0.249976 0.590000 C\n0.185630 0.965620 0.408344 O\n0.685630 0.034380 0.091655 O\n0.814386 0.465566 0.591706 O\n0.314386 0.534434 0.908292 O\n0.185615 0.534434 0.408293 O\n0.414207 0.750006 0.399352 O\n0.585794 0.249994 0.600647 O\n0.085794 0.750006 0.899352 O\n0.314370 0.965620 0.908344 O\n0.914207 0.249994 0.100647 O\n0.685615 0.465566 0.091707 O\n0.814371 0.034380 0.591655 O\n",
"nsites": 20,
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"volume": 271.47148135887005,
"volume_molar": 8.174197365344156,
"formula_full": "Pb4 C4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-12916",
"created_at": "2022-09-04T14:37:02.416811Z",
"updated_at": "2022-09-04T14:37:02.416831Z",
"structure_string": "Br8 O4\n1.0\n3.876336 0.000000 0.000000\n0.000000 6.776501 0.000000\n0.000000 0.000000 10.334601\nBr O\n8 4\ndirect\n0.640192 0.320519 0.507466 Br\n0.359809 0.820519 0.492534 Br\n0.859809 0.320519 0.007466 Br\n0.140192 0.820519 0.992534 Br\n0.095964 0.496447 0.227335 Br\n0.904037 -0.003553 0.772665 Br\n0.404036 0.496447 0.727335 Br\n0.595965 -0.003553 0.272665 Br\n0.350381 0.704934 0.147713 O\n0.649620 0.204935 0.852287 O\n0.149619 0.704934 0.647713 O\n0.850382 0.204935 0.352287 O\n",
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"volume": 271.46924512485515,
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"formula_full": "Br8 O4",
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"spacegroup": 33
}
]
}