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{
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"results": [
{
"id": "mp-1520998",
"created_at": "2022-09-04T14:46:28.368296Z",
"structure_string": "Sr1 Ca1 Zr1 Ti1 O6\n1.0\n0.000000 -4.047436 -4.047436\n4.047436 0.000000 -4.047436\n4.047436 -4.047436 0.000000\nSr Ca Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti-Zr",
"density": 4.542855596041015,
"density_atomic": 0.07541018977380821,
"volume": 132.60807365682086,
"volume_molar": 7.985844854738232,
"formula_full": "Sr1 Ca1 Zr1 Ti1 O6",
"formula_reduced": "SrCaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.09468204,
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"updated_at": "2021-11-28T01:37:39.862000Z",
"spacegroup": 216
},
{
"id": "mp-1519370",
"created_at": "2022-09-04T14:46:54.239782Z",
"structure_string": "Sr1 Ca1 Zr1 V1 O6\n1.0\n0.000000 -4.021192 -4.021192\n4.021192 -0.000000 -4.021192\n4.021192 -4.021192 0.000000\nSr Ca Zr V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.740863 0.259137 0.259137 O\n0.259137 0.740863 0.740863 O\n0.740863 0.259137 0.740863 O\n0.259137 0.740863 0.259137 O\n0.740863 0.740863 0.259137 O\n0.259137 0.259137 0.740863 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V-Zr",
"density": 4.671641238947548,
"density_atomic": 0.07689632323981171,
"volume": 130.04522945542703,
"volume_molar": 7.831506769470798,
"formula_full": "Sr1 Ca1 Zr1 V1 O6",
"formula_reduced": "SrCaZrVO6",
"formula_anonymous": "ABCDE6",
"energy": -82.82097499,
"energy_per_atom": -8.282097498999999,
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"energy_uncorrected": -76.99897499,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.321000Z",
"spacegroup": 216
},
{
"id": "mp-30496",
"created_at": "2022-09-04T14:41:26.562600Z",
"structure_string": "Sr1 Cd1\n1.0\n4.081591 0.000000 0.000000\n0.000000 4.081591 0.000000\n0.000000 0.000000 4.081591\nSr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 4.884925589578841,
"density_atomic": 0.029413150474412363,
"volume": 67.99679625410673,
"volume_molar": 20.474313913563574,
"formula_full": "Sr1 Cd1",
"formula_reduced": "SrCd",
"formula_anonymous": "AB",
"energy": -3.26106189,
"energy_per_atom": -1.630530945,
"energy_above_hull": null,
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"energy_uncorrected": -3.26106189,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0043734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.193000Z",
"spacegroup": 221
},
{
"id": "mp-569954",
"created_at": "2022-09-04T14:47:10.263544Z",
"structure_string": "Sr2 Cd22\n1.0\n-6.090683 6.090683 3.920792\n6.090683 -6.090683 3.920792\n6.090683 6.090683 -3.920792\nSr Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.995489 0.320358 0.915642 Cd\n0.125000 0.875000 0.750000 Cd\n0.679642 0.595284 0.675131 Cd\n0.404716 0.320358 0.324869 Cd\n0.679642 0.004511 0.084358 Cd\n0.845284 0.429642 0.175131 Cd\n0.404716 0.079848 0.084358 Cd\n0.000000 0.000000 0.000000 Cd\n0.845284 0.670152 0.415642 Cd\n0.250000 0.750000 0.500000 Cd\n0.329848 0.745489 0.175131 Cd\n0.125000 0.875000 0.250000 Cd\n0.254511 0.429642 0.584358 Cd\n0.570358 0.745489 0.415642 Cd\n0.995489 0.079848 0.675131 Cd\n0.920152 0.004511 0.324869 Cd\n0.329848 0.154716 0.584358 Cd\n0.254511 0.670152 0.824869 Cd\n0.570358 0.154716 0.824869 Cd\n0.920152 0.595284 0.915642 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.250000 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 7.558707478258614,
"density_atomic": 0.04125204226450381,
"volume": 581.7893777504273,
"volume_molar": 14.59840635619119,
"formula_full": "Sr2 Cd22",
"formula_reduced": "SrCd11",
"formula_anonymous": "AB11",
"energy": -26.69413062,
"energy_per_atom": -1.1122554425,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -26.69413062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.682000Z",
"spacegroup": 141
},
{
"id": "mp-677",
"created_at": "2022-09-04T14:45:16.612085Z",
"structure_string": "Sr2 Cd4\n1.0\n-2.574761 4.065740 4.309836\n2.574761 -4.065740 4.309836\n2.574761 4.065740 -4.309836\nSr Cd\n2 4\ndirect\n0.795813 0.545813 0.250000 Sr\n0.204187 0.454187 0.750000 Sr\n0.609404 0.164557 0.444848 Cd\n0.390596 0.835443 0.555152 Cd\n0.780291 0.835443 0.944848 Cd\n0.219709 0.164557 0.055152 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 5.74978018328299,
"density_atomic": 0.03324711685505287,
"volume": 180.4667762969686,
"volume_molar": 18.11327215606294,
"formula_full": "Sr2 Cd4",
"formula_reduced": "SrCd2",
"formula_anonymous": "AB2",
"energy": -9.09186258,
"energy_per_atom": -1.5153104300000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.09186258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.465000Z",
"spacegroup": 74
},
{
"id": "mp-761745",
"created_at": "2022-09-04T14:40:15.673241Z",
"structure_string": "Sr2 Cd4 H32 Br12 O16\n1.0\n4.185701 0.000000 0.000000\n0.000000 8.733390 0.000000\n0.000000 0.000000 26.102467\nSr Cd H Br O\n2 4 32 12 16\ndirect\n0.500000 0.329951 0.000000 Sr\n0.000000 0.670049 0.500000 Sr\n0.035332 0.863323 0.193104 Cd\n0.535332 0.136677 0.306896 Cd\n0.464668 0.136677 0.693104 Cd\n0.964668 0.863323 0.806896 Cd\n0.909738 0.611178 0.025465 H\n0.498313 0.968916 0.029876 H\n0.966551 0.126656 0.067086 H\n0.274715 0.512960 0.091383 H\n0.969594 0.287035 0.095110 H\n0.594156 0.599968 0.093781 H\n0.200379 0.434240 0.172869 H\n0.881054 0.345893 0.177906 H\n0.381054 0.654107 0.322094 H\n0.700379 0.565760 0.327131 H\n0.094156 0.400032 0.406219 H\n0.469594 0.712965 0.404890 H\n0.774715 0.487040 0.408617 H\n0.466551 0.873344 0.432914 H\n0.998313 0.031084 0.470124 H\n0.409738 0.388822 0.474535 H\n0.590262 0.388822 0.525465 H\n0.001687 0.031084 0.529876 H\n0.533449 0.873344 0.567086 H\n0.225285 0.487040 0.591383 H\n0.530406 0.712965 0.595110 H\n0.905844 0.400032 0.593781 H\n0.299621 0.565760 0.672869 H\n0.618946 0.654107 0.677906 H\n0.118946 0.345893 0.822094 H\n0.799621 0.434240 0.827131 H\n0.405844 0.599968 0.906219 H\n0.030406 0.287035 0.904890 H\n0.725285 0.512960 0.908617 H\n0.033449 0.126656 0.932914 H\n0.501687 0.968916 0.970124 H\n0.090262 0.611178 0.974535 H\n0.994516 0.838637 0.087313 Br\n0.543439 0.083997 0.193110 Br\n0.522616 0.658273 0.210206 Br\n0.022616 0.341727 0.289794 Br\n0.043439 0.916003 0.306890 Br\n0.494516 0.161363 0.412687 Br\n0.505484 0.161363 0.587313 Br\n0.956561 0.916003 0.693110 Br\n0.977384 0.341727 0.710206 Br\n0.477384 0.658273 0.789794 Br\n0.456561 0.083997 0.806890 Br\n0.005484 0.838637 0.912687 Br\n0.000000 0.540204 0.000000 O\n0.500000 0.037033 0.000000 O\n0.966046 0.237851 0.060556 O\n0.495120 0.509038 0.078725 O\n0.029637 0.387374 0.152421 O\n0.529637 0.612626 0.347579 O\n0.995120 0.490962 0.421275 O\n0.466046 0.762149 0.439444 O\n0.000000 0.962967 0.500000 O\n0.500000 0.459796 0.500000 O\n0.533954 0.762149 0.560556 O\n0.004880 0.490962 0.578725 O\n0.470363 0.612626 0.652421 O\n0.970363 0.387374 0.847579 O\n0.504880 0.509038 0.921275 O\n0.033954 0.237851 0.939444 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"H",
"Br",
"O"
],
"chemical_system": "Br-Cd-H-O-Sr",
"density": 3.2577433995369267,
"density_atomic": 0.06916897241345872,
"volume": 954.1850586630645,
"volume_molar": 8.706419294481565,
"formula_full": "Sr2 Cd4 H32 Br12 O16",
"formula_reduced": "SrCd2H16(Br3O4)2",
"formula_anonymous": "AB2C6D8E16",
"energy": -302.87965463,
"energy_per_atom": -4.589085676212122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.47965463,
"band_gap": 2.528,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.853000Z",
"spacegroup": 18
},
{
"id": "mp-759862",
"created_at": "2022-09-04T14:44:16.606610Z",
"structure_string": "Sr2 Cd4 H32 Cl12 O16\n1.0\n-8.065844 0.000000 0.000000\n-0.260933 -9.900122 0.000000\n2.146430 3.455612 11.329040\nSr Cd H Cl O\n2 4 32 12 16\ndirect\n0.473039 0.664448 0.915414 Sr\n0.526961 0.335552 0.084586 Sr\n0.390599 0.183312 0.570128 Cd\n0.609401 0.816688 0.429872 Cd\n0.895459 0.186803 0.574875 Cd\n0.104541 0.813197 0.425125 Cd\n0.821688 0.439301 0.007458 H\n0.178312 0.560699 0.992542 H\n0.682009 0.408245 0.894451 H\n0.317991 0.591755 0.105549 H\n0.351122 0.853354 0.146599 H\n0.648878 0.146646 0.853401 H\n0.191008 0.848363 0.052712 H\n0.808992 0.151637 0.947288 H\n0.785974 0.796577 0.120182 H\n0.214026 0.203423 0.879818 H\n0.813291 0.885851 0.037244 H\n0.186709 0.114149 0.962756 H\n0.780219 0.601740 0.775870 H\n0.219781 0.398260 0.224130 H\n0.628102 0.548897 0.674446 H\n0.371898 0.451103 0.325554 H\n0.186584 0.523218 0.677623 H\n0.813416 0.476782 0.322377 H\n0.255422 0.669747 0.682166 H\n0.744578 0.330253 0.317834 H\n0.521363 0.852820 0.751632 H\n0.478637 0.147180 0.248368 H\n0.379840 0.942601 0.806451 H\n0.620160 0.057399 0.193549 H\n0.082123 0.375547 0.039237 H\n0.917877 0.624453 0.960763 H\n0.999143 0.462269 0.144305 H\n0.000857 0.537731 0.855695 H\n0.961323 0.166457 0.193677 H\n0.038677 0.833543 0.806323 H\n0.145677 0.138678 0.187313 H\n0.854323 0.861322 0.812687 H\n0.350507 0.981098 0.364721 Cl\n0.649493 0.018902 0.635279 Cl\n0.832034 0.989115 0.375991 Cl\n0.167966 0.010885 0.624009 Cl\n0.124538 0.323807 0.514685 Cl\n0.875462 0.676193 0.485315 Cl\n0.429627 0.335149 0.789932 Cl\n0.570373 0.664851 0.210068 Cl\n0.624332 0.329029 0.519321 Cl\n0.375668 0.670971 0.480679 Cl\n0.962419 0.317599 0.791266 Cl\n0.037581 0.682401 0.208734 Cl\n0.712521 0.474951 0.974717 O\n0.287479 0.525049 0.025283 O\n0.313513 0.843732 0.062333 O\n0.686487 0.156268 0.937667 O\n0.730680 0.824973 0.051230 O\n0.269320 0.175027 0.948770 O\n0.661736 0.620089 0.751569 O\n0.338264 0.379911 0.248431 O\n0.225537 0.616640 0.732567 O\n0.774463 0.383360 0.267433 O\n0.446663 0.859218 0.808303 O\n0.553337 0.140782 0.191697 O\n0.994413 0.368698 0.084239 O\n0.005587 0.631302 0.915761 O\n0.034180 0.094217 0.155603 O\n0.965820 0.905783 0.844397 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-O-Sr",
"density": 2.4569986569812166,
"density_atomic": 0.07295590694761454,
"volume": 904.6560143154799,
"volume_molar": 8.25449372361878,
"formula_full": "Sr2 Cd4 H32 Cl12 O16",
"formula_reduced": "SrCd2H16(Cl3O4)2",
"formula_anonymous": "AB2C6D8E16",
"energy": -309.7151907,
"energy_per_atom": -4.692654404545454,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -291.3551907,
"band_gap": 3.742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.698000Z",
"spacegroup": 2
},
{
"id": "mp-1078825",
"created_at": "2022-09-04T14:46:19.886841Z",
"structure_string": "Sr2 Cd4 Pd2\n1.0\n2.269666 -5.355282 0.000000\n2.269666 5.355282 0.000000\n0.000000 0.000000 8.237983\nSr Cd Pd\n2 4 2\ndirect\n0.936864 0.063136 0.250000 Sr\n0.063136 0.936864 0.750000 Sr\n0.649729 0.350271 0.445236 Cd\n0.350271 0.649729 0.554764 Cd\n0.649729 0.350271 0.054764 Cd\n0.350271 0.649729 0.945236 Cd\n0.222236 0.777764 0.250000 Pd\n0.777764 0.222236 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Sr",
"density": 6.946321358737507,
"density_atomic": 0.03994797809394777,
"volume": 200.26044825562832,
"volume_molar": 15.074957600701127,
"formula_full": "Sr2 Cd4 Pd2",
"formula_reduced": "SrCd2Pd",
"formula_anonymous": "ABC2",
"energy": -21.34007955,
"energy_per_atom": -2.66750994375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:23.386000Z",
"spacegroup": 63
},
{
"id": "mp-1104117",
"created_at": "2022-09-04T14:42:46.185196Z",
"structure_string": "Sr2 Cd8 Pt4\n1.0\n8.401860 0.000000 0.000000\n0.000000 8.401860 0.000000\n0.000000 0.000000 4.535319\nSr Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.343886 0.091365 0.500000 Cd\n0.656114 0.908635 0.500000 Cd\n0.843886 0.408635 0.000000 Cd\n0.156114 0.591365 0.000000 Cd\n0.091365 0.343886 0.500000 Cd\n0.908635 0.656114 0.500000 Cd\n0.408635 0.843886 0.000000 Cd\n0.591365 0.156114 0.000000 Cd\n0.780780 0.219220 0.500000 Pt\n0.219220 0.780780 0.500000 Pt\n0.280780 0.280780 0.000000 Pt\n0.719220 0.719220 0.000000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Sr",
"density": 9.620606446433202,
"density_atomic": 0.04372897675075269,
"volume": 320.1538439785016,
"volume_molar": 13.771510809240105,
"formula_full": "Sr2 Cd8 Pt4",
"formula_reduced": "Sr(Cd2Pt)2",
"formula_anonymous": "AB2C4",
"energy": -41.4108573,
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"updated_at": "2021-11-28T01:35:50.949000Z",
"spacegroup": 136
},
{
"id": "mp-1187152",
"created_at": "2022-09-04T14:40:20.332686Z",
"structure_string": "Sr1 Cd3\n1.0\n0.000000 3.762230 3.762230\n3.762230 0.000000 3.762230\n3.762230 3.762230 0.000000\nSr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Sr",
"density": 6.624021975535018,
"density_atomic": 0.03755726592283973,
"volume": 106.50402529880316,
"volume_molar": 16.03455579639984,
"formula_full": "Sr1 Cd3",
"formula_reduced": "SrCd3",
"formula_anonymous": "AB3",
"energy": -5.37606295,
"energy_per_atom": -1.3440157375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.37606295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.235000Z",
"spacegroup": 225
},
{
"id": "mp-1217986",
"created_at": "2022-09-04T14:46:32.845651Z",
"structure_string": "Sr1 Cd3 S4\n1.0\n-2.839470 -2.839470 0.000000\n0.000000 2.839470 -2.839470\n8.388828 -5.549357 -8.388828\nSr Cd S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.753161 0.246839 0.259484 Cd\n0.500000 0.500000 0.500000 Cd\n0.246839 0.753161 0.740516 Cd\n0.619353 0.380647 0.858059 S\n0.873369 0.126631 0.620106 S\n0.380647 0.619353 0.141941 S\n0.126631 0.873369 0.379894 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sr",
"density": 5.102203414216747,
"density_atomic": 0.044441099243278166,
"volume": 180.01354908452274,
"volume_molar": 13.550836641177066,
"formula_full": "Sr1 Cd3 S4",
"formula_reduced": "SrCd3S4",
"formula_anonymous": "AB3C4",
"energy": -30.07773133,
"energy_per_atom": -3.75971641625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.06573133,
"band_gap": 1.3047,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.535000Z",
"spacegroup": 166
},
{
"id": "mp-1217998",
"created_at": "2022-09-04T14:46:16.087956Z",
"structure_string": "Sr1 Cd4 S5\n1.0\n16.111190 -1.995069 0.000000\n16.111190 1.995069 0.000000\n15.864138 0.000000 3.446719\nSr Cd S\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.596994 0.596994 0.596994 Cd\n0.198943 0.198943 0.198943 Cd\n0.801057 0.801057 0.801057 Cd\n0.403006 0.403006 0.403006 Cd\n0.704767 0.704767 0.704767 S\n0.500000 0.500000 0.500000 S\n0.102014 0.102014 0.102014 S\n0.295233 0.295233 0.295233 S\n0.897986 0.897986 0.897986 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sr",
"density": 5.227900430992848,
"density_atomic": 0.04513137719428418,
"volume": 221.57533453835052,
"volume_molar": 13.343578535340363,
"formula_full": "Sr1 Cd4 S5",
"formula_reduced": "SrCd4S5",
"formula_anonymous": "AB4C5",
"energy": -36.49710808,
"energy_per_atom": -3.6497108079999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98210808,
"band_gap": 0.9023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.216000Z",
"spacegroup": 166
}
]
}