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{
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"results": [
{
"id": "mp-1211830",
"created_at": "2022-09-04T14:48:22.509483Z",
"structure_string": "K8 Sn40 Hg6\n1.0\n12.438599 0.000000 0.000000\n0.000000 12.438599 0.000000\n0.000000 0.000000 12.438599\nK Sn Hg\n8 40 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.000000 0.500000 K\n0.750000 0.000000 0.500000 K\n0.500000 0.250000 0.000000 K\n0.500000 0.750000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.182773 0.182773 0.182773 Sn\n0.817227 0.817227 0.817227 Sn\n0.817227 0.817227 0.182773 Sn\n0.817227 0.182773 0.817227 Sn\n0.682773 0.682773 0.317227 Sn\n0.182773 0.182773 0.817227 Sn\n0.182773 0.817227 0.182773 Sn\n0.317227 0.317227 0.682773 Sn\n0.182773 0.817227 0.817227 Sn\n0.317227 0.317227 0.317227 Sn\n0.817227 0.182773 0.182773 Sn\n0.682773 0.682773 0.682773 Sn\n0.682773 0.317227 0.682773 Sn\n0.317227 0.682773 0.317227 Sn\n0.317227 0.682773 0.682773 Sn\n0.682773 0.317227 0.317227 Sn\n0.000000 0.116673 0.312306 Sn\n0.000000 0.883327 0.687694 Sn\n0.000000 0.883327 0.312306 Sn\n0.000000 0.116673 0.687694 Sn\n0.312306 0.000000 0.116673 Sn\n0.616673 0.500000 0.187694 Sn\n0.687694 0.000000 0.883327 Sn\n0.383327 0.500000 0.812306 Sn\n0.312306 0.000000 0.883327 Sn\n0.383327 0.500000 0.187694 Sn\n0.687694 0.000000 0.116673 Sn\n0.616673 0.500000 0.812306 Sn\n0.116673 0.312306 0.000000 Sn\n0.500000 0.812306 0.383327 Sn\n0.883327 0.687694 0.000000 Sn\n0.500000 0.187694 0.616673 Sn\n0.116673 0.687694 0.000000 Sn\n0.500000 0.187694 0.383327 Sn\n0.883327 0.312306 0.000000 Sn\n0.500000 0.812306 0.616673 Sn\n0.187694 0.616673 0.500000 Sn\n0.812306 0.383327 0.500000 Sn\n0.187694 0.383327 0.500000 Sn\n0.812306 0.616673 0.500000 Sn\n0.250000 0.500000 0.000000 Hg\n0.750000 0.500000 0.000000 Hg\n0.000000 0.250000 0.500000 Hg\n0.000000 0.750000 0.500000 Hg\n0.500000 0.000000 0.250000 Hg\n0.500000 0.000000 0.750000 Hg\n",
"nsites": 54,
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],
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"volume": 1924.4844278681835,
"volume_molar": 21.46206687972272,
"formula_full": "K8 Sn40 Hg6",
"formula_reduced": "K4Sn20Hg3",
"formula_anonymous": "A3B4C20",
"energy": -178.19855577,
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"updated_at": "2021-11-28T01:39:21.145000Z",
"spacegroup": 223
},
{
"id": "mp-1113564",
"created_at": "2022-09-04T14:42:59.563921Z",
"structure_string": "Rb2 Hg1 As1 Br6\n1.0\n0.000000 5.627349 5.627349\n5.627349 0.000000 5.627349\n5.627349 5.627349 0.000000\nRb Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.761675 0.238325 0.238325 Br\n0.238325 0.238325 0.761675 Br\n0.238325 0.761675 0.761675 Br\n0.238325 0.761675 0.238325 Br\n0.761675 0.238325 0.761675 Br\n0.761675 0.761675 0.238325 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg-Rb",
"density": 4.313781326210396,
"density_atomic": 0.028058112579023943,
"volume": 356.4031604704563,
"volume_molar": 21.463099996619558,
"formula_full": "Rb2 Hg1 As1 Br6",
"formula_reduced": "Rb2HgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.40293499,
"energy_per_atom": -2.940293499,
"energy_above_hull": null,
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"energy_uncorrected": -26.19893499,
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"updated_at": "2021-11-28T01:36:04.109000Z",
"spacegroup": 225
},
{
"id": "mp-1225760",
"created_at": "2022-09-04T14:46:21.140684Z",
"structure_string": "Dy16 C8 I24\n1.0\n13.816425 0.000000 0.000000\n0.000000 8.510618 0.000000\n0.000000 8.478313 14.549714\nDy C I\n16 8 24\ndirect\n0.597405 0.141843 0.573044 Dy\n0.408833 0.277495 0.431424 Dy\n0.097405 0.858157 0.926956 Dy\n0.908833 0.722505 0.068576 Dy\n0.402595 0.858157 0.426956 Dy\n0.591167 0.722505 0.568576 Dy\n0.902595 0.141843 0.073044 Dy\n0.091167 0.277495 0.931424 Dy\n0.602685 0.623022 0.376681 Dy\n0.397315 0.376978 0.623319 Dy\n0.102685 0.376978 0.123319 Dy\n0.897315 0.623022 0.876681 Dy\n0.368101 0.842009 0.658182 Dy\n0.631899 0.157991 0.341818 Dy\n0.868101 0.157991 0.841818 Dy\n0.131899 0.842009 0.158182 Dy\n0.468106 0.961793 0.538226 C\n0.531894 0.038207 0.461774 C\n0.968106 0.038207 0.961774 C\n0.031894 0.961793 0.038226 C\n0.516786 0.410641 0.512293 C\n0.016786 0.589359 0.987707 C\n0.483214 0.589359 0.487707 C\n0.983214 0.410641 0.012293 C\n0.762194 0.327892 0.426088 I\n0.239518 0.184722 0.572137 I\n0.262194 0.672108 0.073912 I\n0.739518 0.815278 0.927863 I\n0.237806 0.672108 0.573912 I\n0.760482 0.815278 0.427863 I\n0.737806 0.327892 0.926088 I\n0.260482 0.184722 0.072137 I\n0.725772 0.336204 0.666101 I\n0.274228 0.663796 0.333899 I\n0.225772 0.663796 0.833899 I\n0.774228 0.336204 0.166101 I\n0.484613 0.994534 0.759431 I\n0.513721 0.513535 0.242772 I\n0.984613 0.005466 0.740569 I\n0.013721 0.486465 0.257228 I\n0.515387 0.005466 0.240569 I\n0.486279 0.486465 0.757228 I\n0.015387 0.994534 0.259431 I\n0.986279 0.513535 0.742772 I\n0.740923 0.819453 0.677344 I\n0.259077 0.180547 0.322656 I\n0.240923 0.180547 0.822656 I\n0.759077 0.819453 0.177344 I\n",
"nsites": 48,
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"elements": [
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"C",
"I"
],
"chemical_system": "C-Dy-I",
"density": 5.572953018059359,
"density_atomic": 0.028056274326817544,
"volume": 1710.8472579382815,
"volume_molar": 21.46450626284241,
"formula_full": "Dy16 C8 I24",
"formula_reduced": "Dy2CI3",
"formula_anonymous": "AB2C3",
"energy": -249.01707324,
"energy_per_atom": -5.1878556925,
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"band_gap": 0.5520999999999998,
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"total_magnetization": 0.0003264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26Z",
"spacegroup": 14
},
{
"id": "mp-568264",
"created_at": "2022-09-04T14:44:22.259973Z",
"structure_string": "Si2 Se4\n1.0\n-2.965983 3.298968 5.464126\n2.965983 -3.298968 5.464126\n2.965983 3.298968 -5.464126\nSi Se\n2 4\ndirect\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.303961 0.111806 0.192155 Se\n0.696039 0.888194 0.807845 Se\n0.080349 0.388194 0.692155 Se\n0.919651 0.611806 0.307845 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Se-Si",
"density": 2.8885335892352537,
"density_atomic": 0.02805587340757254,
"volume": 213.85896324940447,
"volume_molar": 21.464812991259677,
"formula_full": "Si2 Se4",
"formula_reduced": "SiSe2",
"formula_anonymous": "AB2",
"energy": -29.42813313,
"energy_per_atom": -4.904688855,
"energy_above_hull": null,
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"energy_uncorrected": -27.54013313,
"band_gap": 2.167,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.028000Z",
"spacegroup": 72
},
{
"id": "mp-23005",
"created_at": "2022-09-04T14:47:21.275727Z",
"structure_string": "Bi4 Te7 Pb1\n1.0\n2.237453 -3.875382 0.000000\n2.237453 3.875382 0.000000\n0.000000 0.000000 24.664143\nBi Te Pb\n4 7 1\ndirect\n0.333333 0.666667 0.836182 Bi\n0.666667 0.333333 0.417725 Bi\n0.666667 0.333333 0.163818 Bi\n0.333333 0.666667 0.582275 Bi\n0.666667 0.333333 0.651437 Te\n0.333333 0.666667 0.080887 Te\n0.000000 0.000000 0.232818 Te\n0.333333 0.666667 0.348563 Te\n0.666667 0.333333 0.919113 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.767182 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.517304167376888,
"density_atomic": 0.02805542045122421,
"volume": 427.72483202889856,
"volume_molar": 21.465159541878194,
"formula_full": "Bi4 Te7 Pb1",
"formula_reduced": "Bi4Te7Pb",
"formula_anonymous": "AB4C7",
"energy": -47.38779124,
"energy_per_atom": -3.948982603333333,
"energy_above_hull": null,
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"energy_uncorrected": -44.43379124,
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"updated_at": "2021-11-28T01:38:04.229000Z",
"spacegroup": 164
},
{
"id": "mp-571266",
"created_at": "2022-09-04T14:47:03.759145Z",
"structure_string": "Ga2 Cl6\n1.0\n7.116952 0.000000 0.000000\n-3.246926 6.397506 0.000000\n-3.211623 -1.906079 6.262968\nGa Cl\n2 6\ndirect\n0.931046 0.848089 0.779812 Ga\n0.068954 0.151911 0.220188 Ga\n0.345097 0.171604 0.517398 Cl\n0.789022 0.785279 0.019183 Cl\n0.118520 0.680975 0.803443 Cl\n0.654903 0.828396 0.482602 Cl\n0.210978 0.214721 0.980817 Cl\n0.881480 0.319025 0.196557 Cl\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cl-Ga",
"density": 2.0507330196534626,
"density_atomic": 0.028054662963393935,
"volume": 285.1575871875024,
"volume_molar": 21.465739110313894,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:53.546000Z",
"spacegroup": 2
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{
"id": "mp-659211",
"created_at": "2022-09-04T14:46:14.642837Z",
"structure_string": "Ga2 Cl6\n1.0\n7.174302 0.000000 0.000000\n-3.220971 6.346366 0.000000\n-0.246191 -3.726533 6.262968\nGa Cl\n2 6\ndirect\n0.151911 0.848767 0.220188 Ga\n0.848089 0.151233 0.779812 Ga\n0.828396 0.172301 0.482602 Cl\n0.214721 0.230161 0.980817 Cl\n0.319025 0.684924 0.196557 Cl\n0.171604 0.827699 0.517398 Cl\n0.785279 0.769839 0.019183 Cl\n0.680975 0.315076 0.803443 Cl\n",
"nsites": 8,
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"elements": [
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"density": 2.0507328771080093,
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"volume": 285.1576070086687,
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"formula_full": "Ga2 Cl6",
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"spacegroup": 2
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{
"id": "mp-1025769",
"created_at": "2022-09-04T14:39:41.144081Z",
"structure_string": "Te4 Mo3 S2\n1.0\n1.712108 -2.965457 0.000000\n1.712108 2.965457 0.000000\n0.000000 0.000000 31.592606\nTe Mo S\n4 3 2\ndirect\n0.333333 0.666667 0.709808 Te\n0.333333 0.666667 0.172415 Te\n0.333333 0.666667 0.827585 Te\n0.333333 0.666667 0.290192 Te\n0.000000 0.000000 0.768673 Mo\n0.000000 0.000000 0.231327 Mo\n0.333333 0.666667 0.000000 Mo\n0.000000 0.000000 0.047340 S\n0.000000 0.000000 0.952660 S\n",
"nsites": 9,
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"elements": [
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"Mo",
"S"
],
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"density": 4.463694163290697,
"density_atomic": 0.028054612527622022,
"volume": 320.80286231502134,
"volume_molar": 21.465777700799535,
"formula_full": "Te4 Mo3 S2",
"formula_reduced": "Te4Mo3S2",
"formula_anonymous": "A2B3C4",
"energy": -59.701775870000006,
"energy_per_atom": -6.633530652222223,
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"updated_at": "2021-11-28T01:34:37.392000Z",
"spacegroup": 187
},
{
"id": "mp-1062805",
"created_at": "2022-09-04T14:47:03.494482Z",
"structure_string": "Ba1 Sb2\n1.0\n2.863787 -5.175269 0.000000\n2.863787 5.175269 0.000000\n0.000000 0.000000 3.607674\nBa Sb\n1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.200018 0.799982 0.500000 Sb\n0.799982 0.200018 0.500000 Sb\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.913828316684678,
"density_atomic": 0.028053711778632678,
"volume": 106.93772088601027,
"volume_molar": 21.466466924304857,
"formula_full": "Ba1 Sb2",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
"energy": -11.92645762,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.874000Z",
"spacegroup": 65
},
{
"id": "mp-669455",
"created_at": "2022-09-04T14:44:56.067432Z",
"structure_string": "Ga4 Hg11 As4 Br16\n1.0\n3.926782 6.889505 0.000000\n-3.926782 6.889505 0.000000\n0.000000 3.503484 23.059038\nGa Hg As Br\n4 11 4 16\ndirect\n0.638708 0.638708 0.109598 Ga\n0.361292 0.361292 0.890402 Ga\n0.759197 0.759197 0.614012 Ga\n0.240803 0.240803 0.385988 Ga\n0.031648 0.031648 0.883606 Hg\n0.766476 0.766476 0.283013 Hg\n0.470815 0.470815 0.557335 Hg\n0.732998 0.235006 0.720778 Hg\n0.267002 0.764994 0.279222 Hg\n0.764994 0.267002 0.279222 Hg\n0.235006 0.732998 0.720778 Hg\n0.529185 0.529185 0.442665 Hg\n0.968352 0.968352 0.116394 Hg\n0.000000 0.000000 0.000000 Hg\n0.233524 0.233524 0.716987 Hg\n0.942862 0.942862 0.231397 As\n0.057138 0.057138 0.768603 As\n0.586412 0.586412 0.330064 As\n0.413588 0.413588 0.669936 As\n0.533536 0.049245 0.850832 Br\n0.071395 0.071395 0.420715 Br\n0.531091 0.531091 0.851060 Br\n0.434126 0.930018 0.584936 Br\n0.737534 0.737534 0.716675 Br\n0.337039 0.337039 0.990917 Br\n0.466464 0.950755 0.149168 Br\n0.950755 0.466464 0.149168 Br\n0.468909 0.468909 0.148940 Br\n0.565874 0.069982 0.415064 Br\n0.662961 0.662961 0.009083 Br\n0.930018 0.434126 0.584936 Br\n0.262466 0.262466 0.283325 Br\n0.069982 0.565874 0.415064 Br\n0.928605 0.928605 0.579285 Br\n0.049245 0.533536 0.850832 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Ga-Hg",
"density": 5.408250915415627,
"density_atomic": 0.02805253109646781,
"volume": 1247.6592532645643,
"volume_molar": 21.467370410501992,
"formula_full": "Ga4 Hg11 As4 Br16",
"formula_reduced": "Ga4Hg11(AsBr4)4",
"formula_anonymous": "A4B4C11D16",
"energy": -87.76678427,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:44.775000Z",
"spacegroup": 12
},
{
"id": "mp-998536",
"created_at": "2022-09-04T14:40:59.100986Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.419521 0.000000 0.000000\n0.000000 9.846748 0.000000\n0.000000 0.000000 16.384025\nRb Ca Br\n4 4 12\ndirect\n0.250000 0.569749 0.678723 Rb\n0.750000 0.430251 0.321277 Rb\n0.250000 0.069749 0.821277 Rb\n0.750000 0.930251 0.178723 Rb\n0.750000 0.669124 0.944669 Ca\n0.250000 0.330876 0.055331 Ca\n0.750000 0.169124 0.555331 Ca\n0.250000 0.830876 0.444669 Ca\n0.250000 0.832499 0.008792 Br\n0.750000 0.167501 0.991208 Br\n0.250000 0.332499 0.491208 Br\n0.750000 0.667501 0.508792 Br\n0.750000 0.518181 0.101143 Br\n0.250000 0.481819 0.898857 Br\n0.750000 0.018181 0.398857 Br\n0.250000 0.981819 0.601143 Br\n0.750000 0.790407 0.788501 Br\n0.250000 0.209593 0.211499 Br\n0.750000 0.290407 0.711499 Br\n0.250000 0.709593 0.288501 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.4026710053883096,
"density_atomic": 0.028050549175815682,
"volume": 712.998518305067,
"volume_molar": 21.46888719452275,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -77.25466001,
"energy_per_atom": -3.8627330004999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84666001,
"band_gap": 4.2996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.308000Z",
"spacegroup": 62
},
{
"id": "mp-1209503",
"created_at": "2022-09-04T14:41:24.960673Z",
"structure_string": "Rb8 Zr6 Mn1 Br20\n1.0\n0.000000 8.544849 8.544849\n8.544849 0.000000 8.544849\n8.544849 8.544849 0.000000\nRb Zr Mn Br\n8 6 1 20\ndirect\n0.359618 0.359618 0.359618 Rb\n0.640382 0.640382 0.640382 Rb\n0.359618 0.359618 0.921147 Rb\n0.359618 0.921147 0.359618 Rb\n0.640382 0.640382 0.078853 Rb\n0.640382 0.078853 0.640382 Rb\n0.921147 0.359618 0.359618 Rb\n0.078853 0.640382 0.640382 Rb\n0.857294 0.142706 0.142706 Zr\n0.142706 0.857294 0.857294 Zr\n0.142706 0.857294 0.142706 Zr\n0.857294 0.142706 0.857294 Zr\n0.142706 0.142706 0.857294 Zr\n0.857294 0.857294 0.142706 Zr\n0.000000 0.000000 0.000000 Mn\n0.323442 0.000000 0.000000 Br\n0.676558 0.000000 0.000000 Br\n0.000000 0.323442 0.676558 Br\n0.000000 0.676558 0.323442 Br\n0.000000 0.323442 0.000000 Br\n0.676558 0.000000 0.323442 Br\n0.000000 0.676558 0.000000 Br\n0.323442 0.000000 0.676558 Br\n0.000000 0.000000 0.323442 Br\n0.000000 0.000000 0.676558 Br\n0.676558 0.323442 0.000000 Br\n0.323442 0.676558 0.000000 Br\n0.685185 0.314815 0.314815 Br\n0.314815 0.685185 0.685185 Br\n0.314815 0.685185 0.314815 Br\n0.685185 0.314815 0.685185 Br\n0.314815 0.314815 0.685185 Br\n0.685185 0.685185 0.314815 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb-Zr",
"density": 3.838105499324383,
"density_atomic": 0.02804948366503135,
"volume": 1247.79480499435,
"volume_molar": 21.469702729350647,
"formula_full": "Rb8 Zr6 Mn1 Br20",
"formula_reduced": "Rb8Zr6MnBr20",
"formula_anonymous": "AB6C8D20",
"energy": -164.67635758,
"energy_per_atom": -4.705038788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.99635758,
"band_gap": 0.1599000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0009119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.933000Z",
"spacegroup": 225
}
]
}