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{
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"results": [
{
"id": "jvasp-117266",
"created_at": "2022-09-04T14:38:49.753019Z",
"updated_at": "2022-09-04T14:38:49.753034Z",
"structure_string": "Na4 Ni4 As4 O16\n1.0\n4.978145 0.000028 -0.000006\n-0.000096 8.841509 -2.874159\n0.000084 0.000051 8.622656\nNa Ni As O\n4 4 4 16\ndirect\n0.500001 0.139886 0.213265 Na\n0.000000 0.139886 0.713264 Na\n0.499998 0.860114 0.786736 Na\n-0.000002 0.860114 0.286735 Na\n0.499999 0.506797 0.335600 Ni\n0.000001 0.493203 0.164400 Ni\n-0.000001 0.506796 0.835600 Ni\n0.500000 0.493204 0.664401 Ni\n-0.000004 0.698929 0.566310 As\n0.499996 0.698928 0.066312 As\n0.000004 0.301072 0.433688 As\n0.500003 0.301071 0.933690 As\n0.825235 0.637646 0.711252 O\n0.325235 0.637645 0.211250 O\n0.174764 0.362355 0.288749 O\n0.674764 0.362354 0.788747 O\n0.160663 0.362366 0.624182 O\n0.660665 0.362366 0.124179 O\n0.335431 0.637640 0.550579 O\n0.000003 0.110572 0.370211 O\n0.664567 0.362360 0.449422 O\n0.164567 0.362360 0.949421 O\n0.999996 0.889429 0.629791 O\n0.499996 0.889428 0.129789 O\n0.339336 0.637633 0.875819 O\n0.500004 0.110571 0.870209 O\n0.835433 0.637641 0.050578 O\n0.839336 0.637635 0.375820 O\n",
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"density_atomic": 0.07377720535777493,
"volume": 379.52101688071394,
"volume_molar": 8.162603517978555,
"formula_full": "Na4 Ni4 As4 O16",
"formula_reduced": "NaNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
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{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Sb",
"O"
],
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"density": 4.775485203630009,
"density_atomic": 0.08129269750220885,
"volume": 344.43438168894806,
"volume_molar": 7.407972603980042,
"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.398678191625616,
"spacegroup": 74
},
{
"id": "jvasp-119059",
"created_at": "2022-09-04T14:38:50.357239Z",
"updated_at": "2022-09-04T14:38:50.357253Z",
"structure_string": "Nb16 Rh8 C4\n1.0\n7.349014 0.000000 4.242955\n2.449671 6.928717 4.242955\n-0.000000 0.000000 8.485911\nNb Rh C\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Nb\n0.432938 0.067062 0.067062 Nb\n0.067062 0.432938 0.432938 Nb\n0.432938 0.067062 0.432939 Nb\n0.067062 0.067062 0.432938 Nb\n0.432938 0.432938 0.067062 Nb\n0.817061 0.182938 0.182939 Nb\n0.182938 0.817062 0.817062 Nb\n0.067062 0.432938 0.067062 Nb\n0.817061 0.182938 0.817062 Nb\n0.182938 0.182938 0.817062 Nb\n0.817061 0.817062 0.182939 Nb\n0.624999 0.625000 0.625001 Nb\n0.624999 0.625000 0.125001 Nb\n0.625000 0.125000 0.625001 Nb\n0.182938 0.817062 0.182939 Nb\n0.837739 0.837740 0.837741 Rh\n0.837739 0.837740 0.486782 Rh\n0.837739 0.486781 0.837741 Rh\n0.486781 0.837740 0.837741 Rh\n0.412260 0.412260 0.763219 Rh\n0.412260 0.763219 0.412261 Rh\n0.763218 0.412260 0.412261 Rh\n0.412260 0.412260 0.412261 Rh\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125001 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Rh",
"C"
],
"chemical_system": "C-Nb-Rh",
"density": 9.060948085225627,
"density_atomic": 0.06480039614911867,
"volume": 432.09612385032955,
"volume_molar": 9.293370284560991,
"formula_full": "Nb16 Rh8 C4",
"formula_reduced": "Nb4Rh2C",
"formula_anonymous": "AB2C4",
"energy_above_hull": 5.448429085714285,
"spacegroup": 227
},
{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1328667734545537,
"density_atomic": 0.08210730551303425,
"volume": 341.0171582789926,
"volume_molar": 7.334476174040332,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4207072000000003,
"spacegroup": 7
},
{
"id": "jvasp-120422",
"created_at": "2022-09-04T14:38:52.807372Z",
"updated_at": "2022-09-04T14:38:52.807402Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.957778 -0.008550 0.576966\n4.154977 2.704774 0.576966\n-0.012305 -0.003641 17.490970\nLi Mn Co O\n8 2 4 14\ndirect\n0.294476 0.294475 0.931293 Li\n0.856587 0.856584 0.776304 Li\n0.408868 0.408867 0.625283 Li\n-0.002956 -0.002956 0.501135 Li\n0.567312 0.567310 0.360931 Li\n0.142039 0.142038 0.220227 Li\n0.720151 0.720149 0.078668 Li\n0.710123 0.710121 0.562205 Li\n0.007409 0.007409 0.006073 Mn\n0.580143 0.580141 0.860400 Mn\n0.856428 0.856425 0.285134 Co\n0.431355 0.431354 0.145578 Co\n0.132729 0.132728 0.697572 Co\n0.282802 0.282800 0.427639 Co\n0.063141 0.063140 0.108562 O\n0.374452 0.374451 0.040922 O\n0.948737 0.948734 0.903614 O\n0.514286 0.514284 0.765326 O\n0.058536 0.058536 0.608816 O\n0.656171 0.656168 0.454969 O\n0.229593 0.229592 0.320158 O\n0.804147 0.804144 0.180642 O\n0.208656 0.208655 0.834073 O\n0.770808 0.770805 0.680605 O\n0.350069 0.350068 0.520635 O\n0.910659 0.910656 0.385868 O\n0.485125 0.485123 0.247137 O\n0.638189 0.638187 0.970239 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.413658405744303,
"density_atomic": 0.11905245996295337,
"volume": 235.19043628928804,
"volume_molar": 5.058392545499658,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5594952529556654,
"spacegroup": 8
},
{
"id": "jvasp-119083",
"created_at": "2022-09-04T14:38:50.725607Z",
"updated_at": "2022-09-04T14:38:50.725635Z",
"structure_string": "Np4 F24\n1.0\n5.043733 -0.000000 0.000000\n0.000000 8.704700 0.000000\n-0.000000 -0.000000 9.546583\nNp F\n4 24\ndirect\n0.920154 0.750000 0.627760 Np\n0.079846 0.250000 0.372240 Np\n0.420154 0.250000 0.872239 Np\n0.579846 0.750000 0.127760 Np\n0.081898 0.912929 0.749702 F\n0.418102 0.587071 0.249702 F\n0.918101 0.087071 0.250298 F\n0.581898 0.412929 0.750298 F\n0.918101 0.412929 0.250298 F\n0.081898 0.587071 0.749702 F\n0.257078 0.087241 0.994418 F\n0.742921 0.912759 0.005582 F\n0.757078 0.912759 0.505582 F\n0.742921 0.587241 0.005582 F\n0.242921 0.087241 0.494418 F\n0.242921 0.412759 0.494418 F\n0.418102 0.912929 0.249702 F\n0.757078 0.587241 0.505582 F\n0.905795 0.750000 0.250182 F\n0.094205 0.250000 0.749817 F\n0.405795 0.250000 0.249817 F\n0.594204 0.750000 0.750182 F\n0.253791 0.750000 0.006446 F\n0.746208 0.250000 0.993553 F\n0.753791 0.250000 0.493554 F\n0.246209 0.750000 0.506446 F\n0.257078 0.412759 0.994418 F\n0.581898 0.087071 0.750298 F\n",
"nsites": 28,
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"elements": [
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"F"
],
"chemical_system": "F-Np",
"density": 5.562249959821853,
"density_atomic": 0.06680426377959973,
"volume": 419.1349236686067,
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"formula_full": "Np4 F24",
"formula_reduced": "NpF6",
"formula_anonymous": "AB6",
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"spacegroup": 62
},
{
"id": "jvasp-120598",
"created_at": "2022-09-04T14:38:52.959753Z",
"updated_at": "2022-09-04T14:38:52.959778Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.020321 -0.000000 0.000000\n0.000000 4.711420 0.009286\n-0.000000 -0.002033 10.338697\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249682 0.002174 0.002387 Li\n0.750317 0.002174 0.002387 Li\n0.249031 0.498288 0.498309 Li\n0.750969 0.498288 0.498309 Li\n0.500000 0.977703 0.718533 Mn\n-0.000000 0.473121 0.782223 Fe\n-0.000000 0.024887 0.280655 Fe\n0.500000 0.527662 0.219206 Fe\n-0.000000 0.581664 0.094076 P\n0.500000 0.081563 0.403985 P\n-0.000000 0.912855 0.592431 P\n0.500000 0.423313 0.909566 P\n0.205038 0.716061 0.165653 O\n0.794962 0.716061 0.165653 O\n0.705378 0.215518 0.332580 O\n0.294622 0.215518 0.332580 O\n0.500000 0.756090 0.404210 O\n-0.000000 0.789156 0.452822 O\n0.500000 0.211229 0.542115 O\n0.500000 0.748424 0.908816 O\n0.204199 0.775025 0.662811 O\n0.795801 0.775025 0.662811 O\n0.705004 0.290592 0.837460 O\n0.294996 0.290592 0.837460 O\n-0.000000 0.256090 0.094812 O\n-0.000000 0.711002 0.955565 O\n-0.000000 0.238430 0.595149 O\n0.500000 0.291504 0.047450 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.5680968564113735,
"density_atomic": 0.0954817974760594,
"volume": 293.2496113410577,
"volume_molar": 6.307108704682649,
"formula_full": "Li4 Mn1 Fe3 P4 O16",
"formula_reduced": "Li4MnFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 3.031790062192118,
"spacegroup": 6
},
{
"id": "jvasp-119626",
"created_at": "2022-09-04T14:38:52.614918Z",
"updated_at": "2022-09-04T14:38:52.614943Z",
"structure_string": "La12 Ir4 Br12\n1.0\n9.937873 -0.000000 -3.513569\n-4.968937 8.606451 -3.513569\n-0.000000 -0.000000 10.540706\nLa Ir Br\n12 4 12\ndirect\n0.263831 0.750000 0.236168 La\n0.486168 0.750000 0.013831 La\n0.236168 0.472336 0.486168 La\n0.013832 0.027663 0.263832 La\n0.236168 0.263832 0.750000 La\n0.013832 0.486168 0.750000 La\n0.486168 0.236168 0.472337 La\n0.263832 0.013832 0.027663 La\n0.750000 0.236168 0.263832 La\n0.750000 0.013832 0.486168 La\n0.472336 0.486168 0.236168 La\n0.027663 0.263832 0.013832 La\n0.250000 0.250000 0.250000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.250000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.990738 0.509262 Br\n0.518523 0.509262 0.759262 Br\n0.250000 0.759262 0.740738 Br\n0.981476 0.740738 0.990738 Br\n0.990738 0.509262 0.250000 Br\n0.740738 0.990738 0.981477 Br\n0.759261 0.740738 0.250000 Br\n0.509261 0.759262 0.518523 Br\n0.509261 0.250000 0.990738 Br\n0.759261 0.518523 0.509262 Br\n0.740738 0.250000 0.759262 Br\n0.990738 0.981477 0.740738 Br\n",
"nsites": 28,
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"elements": [
"La",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-La",
"density": 6.252419549097197,
"density_atomic": 0.031057807099641035,
"volume": 901.5446554281556,
"volume_molar": 19.390102915764466,
"formula_full": "La12 Ir4 Br12",
"formula_reduced": "La3IrBr3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.3996369164285714,
"spacegroup": 214
},
{
"id": "jvasp-117174",
"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"elements": [
"Y",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Y",
"density": 9.696844680961084,
"density_atomic": 0.05915764221422465,
"volume": 473.3116289287694,
"volume_molar": 10.17981875983549,
"formula_full": "Y4 Ga18 Ir6",
"formula_reduced": "Y2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
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"spacegroup": 63
},
{
"id": "jvasp-116967",
"created_at": "2022-09-04T14:38:48.671558Z",
"updated_at": "2022-09-04T14:38:48.671588Z",
"structure_string": "Zn8 B4 O16\n1.0\n3.183771 -0.000000 0.000000\n0.000000 9.336396 0.000000\n-0.000000 0.000000 9.412232\nZn B O\n8 4 16\ndirect\n0.250000 0.069172 0.120304 Zn\n0.750000 0.930829 0.879696 Zn\n0.750000 0.569172 0.379696 Zn\n0.250000 0.430828 0.620304 Zn\n0.250000 0.693619 0.106259 Zn\n0.750000 0.306382 0.893741 Zn\n0.750000 0.193618 0.393741 Zn\n0.250000 0.806382 0.606259 Zn\n0.250000 0.121714 0.661003 B\n0.750000 0.878287 0.338997 B\n0.750000 0.621714 0.838997 B\n0.250000 0.378286 0.161003 B\n0.750000 0.383458 0.486807 O\n0.250000 0.616542 0.513193 O\n0.250000 0.126819 0.515329 O\n0.750000 0.873181 0.484670 O\n0.750000 0.626819 0.984670 O\n0.250000 0.373181 0.015330 O\n0.250000 0.990241 0.729148 O\n0.750000 0.748060 0.760734 O\n0.750000 0.490240 0.770851 O\n0.250000 0.509760 0.229148 O\n0.250000 0.248060 0.739266 O\n0.750000 0.751940 0.260734 O\n0.750000 0.116542 0.986807 O\n0.250000 0.251940 0.239266 O\n0.750000 0.009760 0.270852 O\n0.250000 0.883458 0.013193 O\n",
"nsites": 28,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Zn",
"density": 4.881740316698915,
"density_atomic": 0.10007931437742557,
"volume": 279.7780957451866,
"volume_molar": 6.017368121936681,
"formula_full": "Zn8 B4 O16",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-119057",
"created_at": "2022-09-04T14:38:50.207974Z",
"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
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],
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"density_atomic": 0.14475347795265844,
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"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
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{
"id": "jvasp-119447",
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"updated_at": "2022-09-04T14:38:49.732539Z",
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"formula_full": "Ca4 Er8 S16",
"formula_reduced": "Ca(ErS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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}