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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=3492",
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"results": [
{
"id": "jvasp-111848",
"created_at": "2022-09-04T14:38:42.289900Z",
"updated_at": "2022-09-04T14:38:42.289931Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n7.875741 0.001941 2.417749\n1.180321 4.149068 -0.000000\n0.002828 -0.000804 6.992244\nMg Fe N\n9 2 8\ndirect\n-0.000000 0.500001 0.500000 Mg\n0.085964 0.957019 0.786424 Mg\n0.914036 0.042982 0.213576 Mg\n0.657370 0.671315 0.432165 Mg\n0.342629 0.328686 0.567834 Mg\n0.819997 0.590003 0.954011 Mg\n0.180003 0.409999 0.045989 Mg\n0.669239 0.165381 0.739944 Mg\n0.330761 0.834620 0.260056 Mg\n0.578189 0.210907 0.194034 Fe\n0.421812 0.789095 0.805966 Fe\n0.214562 0.892718 0.017130 N\n0.785438 0.107283 0.982870 N\n0.360128 0.819937 0.581525 N\n0.639872 0.180064 0.418474 N\n0.662497 0.668753 0.738028 N\n0.337502 0.331249 0.261972 N\n0.074682 0.462659 0.748510 N\n0.925318 0.537342 0.251490 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"N"
],
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"density": 3.2164838229001615,
"density_atomic": 0.08317327236651297,
"volume": 228.43876956378762,
"volume_molar": 7.240475922917541,
"formula_full": "Mg9 Fe2 N8",
"formula_reduced": "Mg9(FeN4)2",
"formula_anonymous": "A2B8C9",
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"spacegroup": 12
},
{
"id": "jvasp-119587",
"created_at": "2022-09-04T14:38:52.309324Z",
"updated_at": "2022-09-04T14:38:52.309360Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.068490 0.006132 2.002681\n1.418641 5.899288 1.961548\n-0.015215 0.017927 6.382244\nLi Mn Co O\n8 2 4 14\ndirect\n0.918598 0.227081 0.364698 Li\n0.212720 0.367199 0.924779 Li\n0.510094 0.500322 0.508732 Li\n0.648435 0.075924 0.782074 Li\n0.362911 0.921788 0.214318 Li\n0.060762 0.773757 0.645503 Li\n0.786803 0.630674 0.067417 Li\n0.849734 0.435761 0.712287 Li\n0.995801 0.003886 -0.000043 Mn\n0.284590 0.149259 0.570427 Mn\n0.430136 0.713620 0.855785 Co\n0.717094 0.853935 0.429972 Co\n0.572828 0.286599 0.140087 Co\n0.141302 0.568835 0.287162 Co\n0.113161 0.688810 0.975382 O\n0.886888 0.299368 0.042228 O\n0.188447 0.451740 0.590395 O\n0.452940 0.595838 0.164234 O\n0.598153 0.168431 0.456388 O\n0.307950 0.031667 0.884951 O\n0.029856 0.878820 0.310763 O\n0.729790 0.757147 0.740085 O\n0.985659 0.097425 0.687426 O\n0.259763 0.256399 0.261892 O\n0.529427 0.403458 0.840699 O\n0.688623 0.975238 0.114256 O\n0.406084 0.833392 0.541725 O\n0.831436 0.553633 0.386374 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.543994005946036,
"density_atomic": 0.12256808632057307,
"volume": 228.4444576116401,
"volume_molar": 4.913302427068394,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5536895386699507,
"spacegroup": 1
},
{
"id": "jvasp-111351",
"created_at": "2022-09-04T14:38:47.184409Z",
"updated_at": "2022-09-04T14:38:47.184428Z",
"structure_string": "Na5 Br1 Cl4\n1.0\n3.982563 -0.000314 16.059393\n1.961307 3.466134 16.059393\n-0.000539 -0.000314 16.545843\nNa Br Cl\n5 1 4\ndirect\n0.601486 0.601488 0.601486 Na\n0.000000 0.000000 0.000000 Na\n0.398513 0.398514 0.398513 Na\n0.202929 0.202929 0.202929 Na\n0.797070 0.797072 0.797071 Na\n0.499999 0.500001 0.500000 Br\n0.097791 0.097791 0.097791 Cl\n0.699254 0.699256 0.699255 Cl\n0.300745 0.300745 0.300745 Cl\n0.902208 0.902210 0.902208 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Na",
"density": 2.4471138007426743,
"density_atomic": 0.04377309934935851,
"volume": 228.45080994125559,
"volume_molar": 13.757629342022485,
"formula_full": "Na5 Br1 Cl4",
"formula_reduced": "Na5BrCl4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-116505",
"created_at": "2022-09-04T14:38:31.868281Z",
"updated_at": "2022-09-04T14:38:31.868318Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.324244 -0.062264 -2.155412\n0.575558 5.729890 -2.740785\n-0.107856 0.005320 7.521670\nLi Mn Co O\n8 2 4 14\ndirect\n0.216982 0.437792 0.145327 Li\n0.931881 0.864617 0.296431 Li\n0.634559 0.273845 0.426021 Li\n0.360080 0.720982 0.563178 Li\n0.067683 0.143753 0.706676 Li\n0.786925 0.568211 0.854940 Li\n0.500375 0.990833 0.006185 Li\n0.430086 0.861663 0.292080 Li\n0.008567 0.995012 0.003276 Mn\n0.708494 0.437454 0.144998 Mn\n0.570251 0.141597 0.712295 Co\n0.286431 0.572498 0.858626 Co\n0.143184 0.282555 0.427099 Co\n0.855615 0.715674 0.569375 Co\n0.105745 0.721587 0.057040 O\n0.880427 0.273970 0.933183 O\n0.603396 0.692015 0.065118 O\n0.295896 0.143044 0.207878 O\n0.018686 0.563087 0.358304 O\n0.746080 0.996094 0.515812 O\n0.443657 0.414002 0.644719 O\n0.165158 0.846101 0.789547 O\n0.560454 0.563934 0.355701 O\n0.259319 0.022396 0.508938 O\n0.984092 0.442675 0.639064 O\n0.693320 0.867823 0.781525 O\n0.408608 0.298884 0.929438 O\n0.834035 0.147911 0.207219 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.543760174709957,
"density_atomic": 0.12256177903955758,
"volume": 228.45621383288525,
"volume_molar": 4.913555275708193,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5535159672413794,
"spacegroup": 1
},
{
"id": "jvasp-64053",
"created_at": "2022-09-04T14:37:52.303079Z",
"updated_at": "2022-09-04T14:37:52.303096Z",
"structure_string": "Ba4 La1 Ir1\n1.0\n0.000000 4.852062 4.852062\n4.852062 0.000000 4.852062\n4.852062 4.852062 -0.000000\nBa La Ir\n4 1 1\ndirect\n0.129944 0.623352 0.623352 Ba\n0.623352 0.623352 0.623352 Ba\n0.623352 0.129944 0.623352 Ba\n0.623352 0.623352 0.129944 Ba\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"La",
"Ir"
],
"chemical_system": "Ba-Ir-La",
"density": 6.3993393509414105,
"density_atomic": 0.026262872766564308,
"volume": 228.459394116195,
"volume_molar": 22.930243821867368,
"formula_full": "Ba4 La1 Ir1",
"formula_reduced": "Ba4LaIr",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1673333299999995,
"spacegroup": 216
},
{
"id": "jvasp-91922",
"created_at": "2022-09-04T14:36:18.016701Z",
"updated_at": "2022-09-04T14:36:18.016737Z",
"structure_string": "Ca4 Zn4\n1.0\n6.113255 -0.000000 0.000000\n0.000000 6.113255 -0.000000\n-0.000000 0.000000 6.113255\nCa Zn\n4 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 3.0668355931580127,
"density_atomic": 0.0350164771699984,
"volume": 228.46387319779504,
"volume_molar": 17.198020037148915,
"formula_full": "Ca4 Zn4",
"formula_reduced": "CaZn",
"formula_anonymous": "AB",
"energy_above_hull": 0.4338736363636364,
"spacegroup": 225
},
{
"id": "jvasp-12045",
"created_at": "2022-09-04T14:38:13.094719Z",
"updated_at": "2022-09-04T14:38:13.094739Z",
"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.7565877182553695,
"density_atomic": 0.09191755618634279,
"volume": 228.4656040835886,
"volume_molar": 6.55167631718953,
"formula_full": "Mg3 Si4 H2 O12",
"formula_reduced": "Mg3Si4(HO6)2",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.528289216666667,
"spacegroup": 2
},
{
"id": "jvasp-51653",
"created_at": "2022-09-04T14:38:17.305702Z",
"updated_at": "2022-09-04T14:38:17.305720Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.213088 0.233265 1.172842\n1.480289 6.608784 0.411946\n0.347659 -0.075500 6.775722\nZn Si O\n4 4 12\ndirect\n0.250000 0.765462 0.234538 Zn\n0.250000 0.108846 0.891153 Zn\n0.750001 0.891154 0.108846 Zn\n0.750000 0.234538 0.765461 Zn\n0.234841 0.218524 0.387175 Si\n0.734841 0.387175 0.218524 Si\n0.265160 0.612825 0.781476 Si\n0.765160 0.781476 0.612825 Si\n0.143302 0.790376 0.962994 O\n0.875483 0.859742 0.381611 O\n0.643302 0.962994 0.790376 O\n-0.023192 0.383337 0.327514 O\n0.624518 0.618389 0.140258 O\n0.124518 0.140258 0.618388 O\n0.856699 0.209624 0.037006 O\n0.375483 0.381611 0.859742 O\n0.356699 0.037006 0.209624 O\n0.476808 0.327514 0.383337 O\n0.023193 0.616662 0.672486 O\n0.523193 0.672486 0.616662 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.113551384163639,
"density_atomic": 0.08753944714987796,
"volume": 228.46842938998253,
"volume_molar": 6.879345205012979,
"formula_full": "Zn4 Si4 O12",
"formula_reduced": "ZnSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.3963258999999997,
"spacegroup": 15
},
{
"id": "jvasp-117313",
"created_at": "2022-09-04T14:38:26.481569Z",
"updated_at": "2022-09-04T14:38:26.481585Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.691479 -0.005244 -1.646688\n-1.951318 6.501052 -3.153540\n-0.052464 -0.076299 7.558280\nLi Mn Co O\n8 2 4 14\ndirect\n0.576235 0.219388 0.075929 Li\n0.001994 0.509342 0.503003 Li\n0.427825 0.777624 0.912968 Li\n0.852344 0.076255 0.359882 Li\n0.290565 0.359530 0.785197 Li\n0.710939 0.637419 0.222866 Li\n0.141047 0.919195 0.639714 Li\n0.569891 0.707446 0.569379 Li\n-0.006718 0.996660 0.991304 Mn\n0.291963 0.855120 0.291500 Mn\n0.713556 0.141446 0.713996 Co\n0.145987 0.430520 0.145519 Co\n0.429180 0.288048 0.429770 Co\n0.855197 0.573096 0.856210 Co\n0.143716 0.678526 0.375555 O\n0.119849 0.179957 0.898058 O\n0.543711 0.451176 0.317285 O\n0.001024 0.757946 0.768032 O\n0.404334 0.035070 0.182991 O\n0.829065 0.324375 0.616442 O\n0.267880 0.610184 0.046307 O\n0.691722 0.902411 0.461973 O\n0.024434 0.249097 0.244116 O\n0.448568 0.523374 0.676409 O\n0.877669 0.825018 0.100475 O\n0.305262 0.102697 0.529327 O\n0.742034 0.392088 0.955446 O\n0.600739 0.976992 0.830349 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.542684853449896,
"density_atomic": 0.12253277370441562,
"volume": 228.5102928261795,
"volume_molar": 4.914718387528826,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5534566815270936,
"spacegroup": 1
},
{
"id": "jvasp-119231",
"created_at": "2022-09-04T14:38:26.570996Z",
"updated_at": "2022-09-04T14:38:26.571017Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n7.816005 -0.027339 2.464317\n1.199044 4.132771 0.000000\n0.028606 -0.008299 7.076869\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.077792 0.961104 0.787376 Mg\n0.922208 0.038895 0.212625 Mg\n0.661571 0.669215 0.428294 Mg\n0.338430 0.330784 0.571707 Mg\n0.811452 0.594274 0.952917 Mg\n0.188548 0.405726 0.047083 Mg\n0.341500 0.829249 0.254446 Mg\n0.658501 0.170750 0.745554 Mg\n0.582582 0.208709 0.202827 Mn\n0.417418 0.791290 0.797173 Mn\n0.219576 0.890211 0.015959 N\n0.780425 0.109788 0.984041 N\n0.358065 0.820967 0.580531 N\n0.641935 0.179032 0.419470 N\n0.656062 0.671968 0.740231 N\n0.343939 0.328031 0.259769 N\n0.931551 0.534224 0.252694 N\n0.068450 0.465775 0.747307 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.2022796510169647,
"density_atomic": 0.08314682142091513,
"volume": 228.51144127105084,
"volume_molar": 7.242779287393375,
"formula_full": "Mg9 Mn2 N8",
"formula_reduced": "Mg9(MnN4)2",
"formula_anonymous": "A2B8C9",
"energy_above_hull": 2.751096417513612,
"spacegroup": 12
},
{
"id": "jvasp-66116",
"created_at": "2022-09-04T14:36:10.632096Z",
"updated_at": "2022-09-04T14:36:10.632126Z",
"structure_string": "Ba4 Y1 Tc1\n1.0\n-0.000000 4.852485 4.852485\n4.852485 0.000000 4.852485\n4.852485 4.852485 -0.000000\nBa Y Tc\n4 1 1\ndirect\n0.128212 0.623930 0.623930 Ba\n0.623930 0.623930 0.623930 Ba\n0.623930 0.128212 0.623930 Ba\n0.623930 0.623930 0.128212 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Tc"
],
"chemical_system": "Ba-Tc-Y",
"density": 5.34971295929335,
"density_atomic": 0.026256005217174968,
"volume": 228.51915020473834,
"volume_molar": 22.936241481475285,
"formula_full": "Ba4 Y1 Tc1",
"formula_reduced": "Ba4YTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5607834716666666,
"spacegroup": 216
},
{
"id": "jvasp-58617",
"created_at": "2022-09-04T14:37:29.681123Z",
"updated_at": "2022-09-04T14:37:29.681144Z",
"structure_string": "Ca2 Ni4 O10\n1.0\n3.658714 -0.000000 -0.000000\n-1.829356 5.647666 0.000000\n0.000000 -0.000000 11.059971\nCa Ni O\n2 4 10\ndirect\n0.918045 0.836091 0.750000 Ca\n0.081955 0.163911 0.250000 Ca\n0.228948 0.457899 0.597913 Ni\n0.771050 0.542103 0.402085 Ni\n0.771050 0.542103 0.097914 Ni\n0.228948 0.457899 0.902086 Ni\n0.702861 0.405724 0.250000 O\n0.297139 0.594278 0.750000 O\n0.217616 0.435231 0.071539 O\n0.782384 0.564771 0.928461 O\n0.782384 0.564771 0.571539 O\n0.217616 0.435231 0.428460 O\n0.077913 0.155826 0.633598 O\n0.922086 0.844174 0.366401 O\n0.077913 0.155826 0.866401 O\n0.922086 0.844174 0.133599 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 3.4508127448516803,
"density_atomic": 0.0700113621410445,
"volume": 228.53433372381025,
"volume_molar": 8.601662038610002,
"formula_full": "Ca2 Ni4 O10",
"formula_reduced": "CaNi2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.85360409,
"spacegroup": 63
}
]
}