HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10",
"results": [
{
"id": "mp-7380",
"created_at": "2022-09-04T14:42:39.623111Z",
"structure_string": "Cs2 Rb4 Si2 F14\n1.0\n8.240688 0.000000 0.000000\n0.000000 8.240688 0.000000\n0.000000 0.000000 5.959247\nCs Rb Si F\n2 4 2 14\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Cs\n0.195694 0.695694 0.500000 Rb\n0.804306 0.304306 0.500000 Rb\n0.695694 0.804306 0.500000 Rb\n0.304306 0.195694 0.500000 Rb\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.396120 0.896120 0.793674 F\n0.603880 0.103880 0.793674 F\n0.103880 0.396120 0.793674 F\n0.896120 0.603880 0.793674 F\n0.396120 0.896120 0.206326 F\n0.896120 0.603880 0.206326 F\n0.103880 0.396120 0.206326 F\n0.603880 0.103880 0.206326 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.852733 0.352733 0.000000 F\n0.352733 0.147267 0.000000 F\n0.647267 0.852733 0.000000 F\n0.147267 0.647267 0.000000 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Si",
"F"
],
"chemical_system": "Cs-F-Rb-Si",
"density": 3.8153525249082625,
"density_atomic": 0.054363117150533644,
"volume": 404.6861393006792,
"volume_molar": 11.077622247680262,
"formula_full": "Cs2 Rb4 Si2 F14",
"formula_reduced": "CsRb2SiF7",
"formula_anonymous": "ABC2D7",
"energy": -116.6312335,
"energy_per_atom": -5.301419704545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.1632335,
"band_gap": 5.4931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.471000Z",
"spacegroup": 127
},
{
"id": "mp-20315",
"created_at": "2022-09-04T14:42:39.890182Z",
"structure_string": "Ti4 In2 C2\n1.0\n1.573306 -2.725047 0.000000\n1.573306 2.725047 0.000000\n0.000000 0.000000 14.217167\nTi In C\n4 2 2\ndirect\n0.333333 0.666667 0.078250 Ti\n0.333333 0.666667 0.421750 Ti\n0.666667 0.333333 0.578250 Ti\n0.666667 0.333333 0.921750 Ti\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"In",
"C"
],
"chemical_system": "C-In-Ti",
"density": 6.06319055995977,
"density_atomic": 0.06562355151047179,
"volume": 121.90745267304546,
"volume_molar": 9.176797996126474,
"formula_full": "Ti4 In2 C2",
"formula_reduced": "Ti2InC",
"formula_anonymous": "ABC2",
"energy": -60.88923856,
"energy_per_atom": -7.61115482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.88923856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.329000Z",
"spacegroup": 194
},
{
"id": "mp-1206658",
"created_at": "2022-09-04T14:42:39.919608Z",
"structure_string": "K3 Ho1 F6\n1.0\n-4.666427 -4.666427 0.000000\n-4.666427 0.000000 -4.666427\n0.000000 -4.666427 -4.666427\nK Ho F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ho\n0.768954 0.768954 0.231046 F\n0.231046 0.231046 0.768954 F\n0.768954 0.231046 0.768954 F\n0.231046 0.768954 0.231046 F\n0.231046 0.768954 0.768954 F\n0.768954 0.231046 0.231046 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ho",
"F"
],
"chemical_system": "F-Ho-K",
"density": 3.237406890854095,
"density_atomic": 0.04920583155228153,
"volume": 203.22794442311033,
"volume_molar": 12.238672876814274,
"formula_full": "K3 Ho1 F6",
"formula_reduced": "K3HoF6",
"formula_anonymous": "AB3C6",
"energy": -54.82842511999999,
"energy_per_atom": -5.4828425119999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.05642512,
"band_gap": 6.0044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.919000Z",
"spacegroup": 225
},
{
"id": "mp-1228873",
"created_at": "2022-09-04T14:42:39.795546Z",
"structure_string": "Ba8 Ge43 Pd3\n1.0\n7.730249 -7.765129 0.000000\n7.730249 7.765129 0.000000\n-0.069917 0.000000 10.956691\nBa Ge Pd\n8 43 3\ndirect\n0.748294 0.748294 0.748294 Ba\n0.251706 0.251706 0.251706 Ba\n0.000000 0.254237 0.745763 Ba\n0.254237 0.745763 0.000000 Ba\n0.745763 0.000000 0.254237 Ba\n0.500000 0.254217 0.745783 Ba\n0.254217 0.745783 0.500000 Ba\n0.745783 0.500000 0.254217 Ba\n0.750387 0.056954 0.865215 Ge\n0.056954 0.865215 0.750388 Ge\n0.865215 0.750388 0.056954 Ge\n0.749834 0.434559 0.626212 Ge\n0.434559 0.626212 0.749834 Ge\n0.626212 0.749834 0.434559 Ge\n0.750168 0.067204 0.627886 Ge\n0.443500 0.865477 0.749823 Ge\n0.749823 0.443500 0.865477 Ge\n0.067204 0.627886 0.750168 Ge\n0.865477 0.749823 0.443500 Ge\n0.627886 0.750168 0.067204 Ge\n0.134523 0.556500 0.250177 Ge\n0.249832 0.372114 0.932796 Ge\n0.943046 0.249613 0.134785 Ge\n0.372114 0.932796 0.249832 Ge\n0.250177 0.134523 0.556500 Ge\n0.565441 0.250166 0.373788 Ge\n0.373788 0.565441 0.250166 Ge\n0.250166 0.373788 0.565441 Ge\n0.134785 0.943046 0.249613 Ge\n0.249612 0.134785 0.943046 Ge\n0.556500 0.250177 0.134523 Ge\n0.932796 0.249832 0.372114 Ge\n0.934371 0.934371 0.934371 Ge\n0.567215 0.567215 0.567215 Ge\n0.566430 0.934194 0.566871 Ge\n0.935177 0.566853 0.934370 Ge\n0.934194 0.566871 0.566430 Ge\n0.566853 0.934370 0.935177 Ge\n0.566871 0.566430 0.934194 Ge\n0.934370 0.935177 0.566853 Ge\n0.065630 0.433147 0.064823 Ge\n0.433129 0.065806 0.433570 Ge\n0.432785 0.432785 0.432785 Ge\n0.065629 0.065629 0.065629 Ge\n0.433147 0.064823 0.065630 Ge\n0.065806 0.433570 0.433129 Ge\n0.064823 0.065630 0.433147 Ge\n0.433570 0.433129 0.065806 Ge\n0.000000 0.749397 0.250603 Ge\n0.749397 0.250603 0.000000 Ge\n0.250603 0.000000 0.749397 Ge\n0.500000 0.750394 0.249606 Pd\n0.750394 0.249606 0.500000 Pd\n0.249606 0.500000 0.750394 Pd\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Pd"
],
"chemical_system": "Ba-Ge-Pd",
"density": 5.733065489880365,
"density_atomic": 0.04105274409955909,
"volume": 1315.3810100743049,
"volume_molar": 14.66927702907119,
"formula_full": "Ba8 Ge43 Pd3",
"formula_reduced": "Ba8Ge43Pd3",
"formula_anonymous": "A3B8C43",
"energy": -240.32109175,
"energy_per_atom": -4.450390587962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.32109175,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.627000Z",
"spacegroup": 155
},
{
"id": "mp-11879",
"created_at": "2022-09-04T14:42:39.636618Z",
"structure_string": "Ba1 Ni1 Sn3\n1.0\n-2.435624 2.435624 5.530918\n2.435624 -2.435624 5.530918\n2.435624 2.435624 -5.530918\nBa Ni Sn\n1 1 3\ndirect\n0.001129 0.001129 0.000000 Ba\n0.660016 0.660016 0.000000 Ni\n0.249654 0.749654 0.500000 Sn\n0.427846 0.427846 0.000000 Sn\n0.749654 0.249654 0.500000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"Sn"
],
"chemical_system": "Ba-Ni-Sn",
"density": 6.98600332216637,
"density_atomic": 0.038097133833872296,
"volume": 131.24346891299425,
"volume_molar": 15.807332872494712,
"formula_full": "Ba1 Ni1 Sn3",
"formula_reduced": "BaNiSn3",
"formula_anonymous": "ABC3",
"energy": -22.10447525,
"energy_per_atom": -4.42089505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.10447525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.088000Z",
"spacegroup": 107
},
{
"id": "mp-1120803",
"created_at": "2022-09-04T14:42:43.186883Z",
"structure_string": "K2 Sr1 Cl4\n1.0\n9.110901 -2.664875 0.000000\n9.110901 2.664875 0.000000\n8.331444 0.000000 4.549409\nK Sr Cl\n2 1 4\ndirect\n0.770129 0.770129 0.770129 K\n0.229871 0.229871 0.229871 K\n0.000000 0.000000 0.000000 Sr\n0.890338 0.890338 0.890338 Cl\n0.109662 0.109662 0.109662 Cl\n0.640395 0.640395 0.640395 Cl\n0.359605 0.359605 0.359605 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Sr",
"Cl"
],
"chemical_system": "Cl-K-Sr",
"density": 2.312345145155087,
"density_atomic": 0.0316865452960069,
"volume": 220.9139536862711,
"volume_molar": 19.005356070669222,
"formula_full": "K2 Sr1 Cl4",
"formula_reduced": "K2SrCl4",
"formula_anonymous": "AB2C4",
"energy": -28.58320377,
"energy_per_atom": -4.083314824285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.12720377,
"band_gap": 4.7457,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.566000Z",
"spacegroup": 166
},
{
"id": "mp-731583",
"created_at": "2022-09-04T14:42:39.807803Z",
"structure_string": "Ca16 V14 Zn2 Bi2 O56\n1.0\n5.479825 9.466411 0.000000\n-5.479825 9.466411 0.000000\n0.000000 6.322472 12.686000\nCa V Zn Bi O\n16 14 2 2 56\ndirect\n0.931730 0.428306 0.797521 Ca\n0.933806 0.837382 0.798378 Ca\n0.943660 0.031597 0.975065 Ca\n0.340611 0.434325 0.798582 Ca\n0.551088 0.445166 0.977381 Ca\n0.525708 0.053140 0.981158 Ca\n0.837382 0.933806 0.298378 Ca\n0.434325 0.340611 0.298582 Ca\n0.428306 0.931730 0.297521 Ca\n0.558417 0.651137 0.698264 Ca\n0.149842 0.089293 0.698665 Ca\n0.651137 0.558417 0.198264 Ca\n0.089293 0.149842 0.198665 Ca\n0.445166 0.551088 0.477381 Ca\n0.053140 0.525708 0.481158 Ca\n0.031597 0.943660 0.475065 Ca\n0.732836 0.235960 0.796943 V\n0.813639 0.276310 0.095157 V\n0.776281 0.813847 0.094431 V\n0.312878 0.315196 0.095257 V\n0.724122 0.190956 0.407710 V\n0.689062 0.678578 0.407148 V\n0.813847 0.776281 0.594431 V\n0.178056 0.223981 0.408158 V\n0.315196 0.312878 0.595257 V\n0.276310 0.813639 0.595157 V\n0.678578 0.689062 0.907148 V\n0.223981 0.178056 0.908158 V\n0.190956 0.724122 0.907710 V\n0.235960 0.732836 0.296943 V\n0.998250 0.497446 0.002311 Zn\n0.497446 0.998250 0.502311 Zn\n0.594373 0.060573 0.702046 Bi\n0.060573 0.594373 0.202046 Bi\n0.900611 0.242242 0.760719 O\n0.738993 0.093361 0.759585 O\n0.594997 0.402149 0.760600 O\n0.826020 0.314227 0.962612 O\n0.814278 0.897984 0.962657 O\n0.687841 0.188621 0.933832 O\n0.883478 0.370799 0.119895 O\n0.868789 0.624279 0.117507 O\n0.916992 0.091267 0.133344 O\n0.835781 0.872126 0.159122 O\n0.396942 0.327007 0.963438 O\n0.630814 0.330204 0.156508 O\n0.591037 0.858891 0.132972 O\n0.900371 0.099098 0.336804 O\n0.381953 0.133373 0.157182 O\n0.349715 0.424403 0.134310 O\n0.880887 0.613145 0.362523 O\n0.124380 0.380771 0.118806 O\n0.599091 0.663529 0.336027 O\n0.897984 0.814278 0.462657 O\n0.619647 0.121078 0.393203 O\n0.621200 0.867083 0.391341 O\n0.643531 0.378047 0.362991 O\n0.366551 0.119751 0.391923 O\n0.164891 0.404681 0.337107 O\n0.738068 0.134863 0.536054 O\n0.872126 0.835781 0.659122 O\n0.858891 0.591037 0.632972 O\n0.631734 0.596941 0.533755 O\n0.327007 0.396942 0.463438 O\n0.624279 0.868789 0.617507 O\n0.314227 0.826020 0.462612 O\n0.113484 0.144927 0.364413 O\n0.380771 0.124380 0.618806 O\n0.370799 0.883478 0.619895 O\n0.424403 0.349715 0.634310 O\n0.330204 0.630814 0.656508 O\n0.867083 0.621200 0.891341 O\n0.096802 0.236524 0.534897 O\n0.663529 0.599091 0.836027 O\n0.133373 0.381953 0.657182 O\n0.091267 0.916992 0.633344 O\n0.613145 0.880887 0.862523 O\n0.404681 0.164891 0.837107 O\n0.378047 0.643531 0.862991 O\n0.099098 0.900371 0.836804 O\n0.596941 0.631734 0.033755 O\n0.119751 0.366551 0.891923 O\n0.121078 0.619647 0.893203 O\n0.144927 0.113484 0.864413 O\n0.236524 0.096802 0.034897 O\n0.134863 0.738068 0.036054 O\n0.402149 0.594997 0.260600 O\n0.242242 0.900611 0.260719 O\n0.093361 0.738993 0.259585 O\n0.188621 0.687841 0.433832 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ca",
"V",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-V-Zn",
"density": 3.531606242487253,
"density_atomic": 0.06838104937396312,
"volume": 1316.1541219966791,
"volume_molar": 8.806739316131349,
"formula_full": "Ca16 V14 Zn2 Bi2 O56",
"formula_reduced": "Ca8V7ZnBiO28",
"formula_anonymous": "ABC7D8E28",
"energy": -700.1035844300001,
"energy_per_atom": -7.77892871588889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.83158443,
"band_gap": 3.2386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.848000Z",
"spacegroup": 9
},
{
"id": "mp-983460",
"created_at": "2022-09-04T14:42:39.650884Z",
"structure_string": "Li2 Pm1 Ga1\n1.0\n0.000000 3.365118 3.365118\n3.365118 0.000000 3.365118\n3.365118 3.365118 0.000000\nLi Pm Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"Ga"
],
"chemical_system": "Ga-Li-Pm",
"density": 4.980855400004379,
"density_atomic": 0.052484262959074816,
"volume": 76.21332137442883,
"volume_molar": 11.474183727598177,
"formula_full": "Li2 Pm1 Ga1",
"formula_reduced": "Li2PmGa",
"formula_anonymous": "ABC2",
"energy": -12.70728048,
"energy_per_atom": -3.17682012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.70728048,
"band_gap": 0.1634999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.242000Z",
"spacegroup": 225
},
{
"id": "mp-1209549",
"created_at": "2022-09-04T14:42:39.409612Z",
"structure_string": "Rb4 Mo8 O26\n1.0\n8.480106 0.000000 0.000000\n-2.918330 8.087972 0.000000\n-2.978856 -3.833294 9.331806\nRb Mo O\n4 8 26\ndirect\n0.309705 0.348695 0.571817 Rb\n0.690295 0.651305 0.428183 Rb\n0.622166 0.072595 0.305516 Rb\n0.377834 0.927405 0.694484 Rb\n0.226394 0.539737 0.041569 Mo\n0.773606 0.460263 0.958431 Mo\n0.777913 0.847040 0.942532 Mo\n0.222087 0.152960 0.057468 Mo\n0.052258 0.872906 0.267815 Mo\n0.947742 0.127094 0.732185 Mo\n0.076114 0.497096 0.288723 Mo\n0.923886 0.502904 0.711277 Mo\n0.584667 0.719599 0.781953 O\n0.415333 0.280401 0.218047 O\n0.990626 0.682812 0.336908 O\n0.009374 0.317188 0.663092 O\n0.779218 0.692626 0.061299 O\n0.220782 0.307374 0.938701 O\n0.703578 0.976927 0.040602 O\n0.296422 0.023073 0.959398 O\n0.097461 0.645602 0.132272 O\n0.902539 0.354398 0.867728 O\n0.971156 0.345320 0.356027 O\n0.028844 0.654680 0.643973 O\n0.067569 0.979480 0.115956 O\n0.932431 0.020520 0.884044 O\n0.300963 0.617399 0.420810 O\n0.699037 0.382601 0.579190 O\n0.121932 0.360265 0.141708 O\n0.878068 0.639735 0.858292 O\n0.783186 0.376574 0.097080 O\n0.216814 0.623426 0.902920 O\n0.944548 0.983247 0.344586 O\n0.055452 0.016753 0.655414 O\n0.450894 0.663699 0.167169 O\n0.549106 0.336301 0.832831 O\n0.283746 0.001208 0.380914 O\n0.716254 0.998792 0.619086 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb",
"density": 3.9574849410077024,
"density_atomic": 0.059371356955326825,
"volume": 640.039270596301,
"volume_molar": 10.14317520910172,
"formula_full": "Rb4 Mo8 O26",
"formula_reduced": "Rb2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -297.58056547,
"energy_per_atom": -7.8310675123684215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.10256547,
"band_gap": 3.1604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.165000Z",
"spacegroup": 2
},
{
"id": "mp-985284",
"created_at": "2022-09-04T14:42:39.870556Z",
"structure_string": "Ce6 Pa2\n1.0\n3.252989 -5.634342 0.000000\n3.252989 5.634342 0.000000\n0.000000 0.000000 5.665678\nCe Pa\n6 2\ndirect\n0.830243 0.169757 0.750000 Ce\n0.339515 0.169757 0.750000 Ce\n0.830243 0.660485 0.750000 Ce\n0.169757 0.830243 0.250000 Ce\n0.660485 0.830243 0.250000 Ce\n0.169757 0.339515 0.250000 Ce\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Pa"
],
"chemical_system": "Ce-Pa",
"density": 10.416178561782246,
"density_atomic": 0.03851964743249365,
"volume": 207.68622075319195,
"volume_molar": 15.633945691101939,
"formula_full": "Ce6 Pa2",
"formula_reduced": "Ce3Pa",
"formula_anonymous": "AB3",
"energy": -53.71306345,
"energy_per_atom": -6.71413293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.71306345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.380000Z",
"spacegroup": 194
},
{
"id": "mp-1217636",
"created_at": "2022-09-04T14:42:39.411071Z",
"structure_string": "Tb3 Si3 Ni1\n1.0\n-1.967553 2.077022 8.730318\n1.967553 -2.077022 8.730318\n1.967553 2.077022 -8.730318\nTb Si Ni\n3 3 1\ndirect\n0.815002 0.315002 0.500000 Tb\n0.181784 0.681784 0.500000 Tb\n0.000733 0.000733 0.000000 Tb\n0.637716 0.137716 0.500000 Si\n0.356497 0.856497 0.500000 Si\n0.440679 0.440679 0.000000 Si\n0.567590 0.567590 0.000000 Ni\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Tb",
"density": 7.21092848654247,
"density_atomic": 0.04905016234979598,
"volume": 142.71104650133978,
"volume_molar": 12.277514429113909,
"formula_full": "Tb3 Si3 Ni1",
"formula_reduced": "Tb3Si3Ni",
"formula_anonymous": "AB3C3",
"energy": -41.22464179,
"energy_per_atom": -5.889234541428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.43764179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0510218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.324000Z",
"spacegroup": 44
},
{
"id": "mp-1211343",
"created_at": "2022-09-04T14:42:40.214592Z",
"structure_string": "K4 Nd4 F16\n1.0\n3.777833 0.000000 0.000000\n0.000000 6.297157 0.000000\n0.000000 0.000000 15.768016\nK Nd F\n4 4 16\ndirect\n0.250000 0.723147 0.701736 K\n0.750000 0.276853 0.298264 K\n0.750000 0.776853 0.201736 K\n0.250000 0.223147 0.798264 K\n0.250000 0.250894 0.061467 Nd\n0.750000 0.749106 0.938533 Nd\n0.750000 0.249106 0.561467 Nd\n0.250000 0.750894 0.438533 Nd\n0.250000 0.605975 0.865009 F\n0.750000 0.394025 0.134991 F\n0.750000 0.894025 0.365009 F\n0.250000 0.105975 0.634991 F\n0.250000 0.634402 0.035169 F\n0.750000 0.365598 0.964831 F\n0.750000 0.865598 0.535169 F\n0.250000 0.134402 0.464831 F\n0.250000 0.504103 0.558093 F\n0.750000 0.495897 0.441907 F\n0.750000 0.995897 0.058093 F\n0.250000 0.004103 0.941907 F\n0.250000 0.587738 0.306302 F\n0.750000 0.412262 0.693698 F\n0.750000 0.912262 0.806302 F\n0.250000 0.087738 0.193698 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Nd",
"F"
],
"chemical_system": "F-K-Nd",
"density": 4.592023187540739,
"density_atomic": 0.06398039435614633,
"volume": 375.1149120213952,
"volume_molar": 9.412478339032742,
"formula_full": "K4 Nd4 F16",
"formula_reduced": "KNdF4",
"formula_anonymous": "ABC4",
"energy": -149.68332463,
"energy_per_atom": -6.236805192916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.29132463,
"band_gap": 7.126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.089000Z",
"spacegroup": 62
}
]
}