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{
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"results": [
{
"id": "mp-1194713",
"created_at": "2022-09-04T14:40:30.472830Z",
"structure_string": "Rb14 Fe8 Te16\n1.0\n4.505928 10.101202 0.000000\n-4.505928 10.101202 0.000000\n0.000000 8.283766 15.779625\nRb Fe Te\n14 8 16\ndirect\n0.244647 0.755353 0.250000 Rb\n0.755353 0.244647 0.750000 Rb\n0.241790 0.750616 0.491847 Rb\n0.249384 0.758210 0.008153 Rb\n0.758210 0.249384 0.508153 Rb\n0.750616 0.241790 0.991847 Rb\n0.012581 0.501280 0.115549 Rb\n0.498720 0.987419 0.384451 Rb\n0.987419 0.498720 0.884451 Rb\n0.501280 0.012581 0.615549 Rb\n0.022664 0.490923 0.364249 Rb\n0.509077 0.977336 0.135751 Rb\n0.977336 0.509077 0.635751 Rb\n0.490923 0.022664 0.864249 Rb\n0.695417 0.407252 0.172223 Fe\n0.592748 0.304583 0.327777 Fe\n0.304583 0.592748 0.827777 Fe\n0.407252 0.695417 0.672223 Fe\n0.897567 0.203821 0.274423 Fe\n0.796179 0.102433 0.225577 Fe\n0.102433 0.796179 0.725577 Fe\n0.203821 0.897567 0.774423 Fe\n0.661349 0.511661 0.292403 Te\n0.488339 0.338651 0.207597 Te\n0.338651 0.488339 0.707597 Te\n0.511661 0.661349 0.792403 Te\n0.003871 0.170270 0.116541 Te\n0.829730 0.996129 0.383459 Te\n0.996129 0.829730 0.883459 Te\n0.170270 0.003871 0.616541 Te\n0.663541 0.608792 0.547923 Te\n0.391208 0.336459 0.952077 Te\n0.336459 0.391208 0.452077 Te\n0.608792 0.663541 0.047923 Te\n0.879966 0.852507 0.185207 Te\n0.147493 0.120034 0.314793 Te\n0.120034 0.147493 0.814793 Te\n0.852507 0.879966 0.685207 Te\n",
"nsites": 38,
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"elements": [
"Rb",
"Fe",
"Te"
],
"chemical_system": "Fe-Rb-Te",
"density": 4.259826497486726,
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"volume": 1436.4283820206974,
"volume_molar": 22.764141863651826,
"formula_full": "Rb14 Fe8 Te16",
"formula_reduced": "Rb7(FeTe2)4",
"formula_anonymous": "A4B7C8",
"energy": -157.13599114000002,
"energy_per_atom": -4.135157661578948,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.942000Z",
"spacegroup": 15
},
{
"id": "mp-643542",
"created_at": "2022-09-04T14:42:44.400614Z",
"structure_string": "Ca1 Ge2\n1.0\n2.409202 3.484746 0.000000\n-2.409202 3.484746 0.000000\n0.000000 0.095443 4.321519\nCa Ge\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.320922 0.320922 0.474184 Ge\n0.679078 0.679078 0.525816 Ge\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ca",
"Ge"
],
"chemical_system": "Ca-Ge",
"density": 4.24179490929589,
"density_atomic": 0.0413438093219483,
"volume": 72.56225416092421,
"volume_molar": 14.566003613999376,
"formula_full": "Ca1 Ge2",
"formula_reduced": "CaGe2",
"formula_anonymous": "AB2",
"energy": -12.404741010000002,
"energy_per_atom": -4.13491367,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -12.404741010000002,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.012000Z",
"spacegroup": 12
},
{
"id": "mp-1209827",
"created_at": "2022-09-04T14:45:39.871946Z",
"structure_string": "Nd2 Zn6 P6\n1.0\n2.026347 -3.509736 0.000000\n2.026347 3.509736 0.000000\n0.000000 0.000000 20.093137\nNd Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.129372 Zn\n0.666667 0.333333 0.870628 Zn\n0.666667 0.333333 0.629372 Zn\n0.333333 0.666667 0.370628 Zn\n0.333333 0.666667 0.587486 P\n0.666667 0.333333 0.412514 P\n0.666667 0.333333 0.087486 P\n0.333333 0.666667 0.912514 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 14,
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"elements": [
"Nd",
"Zn",
"P"
],
"chemical_system": "Nd-P-Zn",
"density": 5.036075783345261,
"density_atomic": 0.04898487752231064,
"volume": 285.80249064874283,
"volume_molar": 12.293877344609381,
"formula_full": "Nd2 Zn6 P6",
"formula_reduced": "Nd(ZnP)3",
"formula_anonymous": "AB3C3",
"energy": -57.88860863,
"energy_per_atom": -4.134900616428571,
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"energy_uncorrected": -57.88860863,
"band_gap": 0.0524,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.345000Z",
"spacegroup": 194
},
{
"id": "mp-542537",
"created_at": "2022-09-04T14:40:14.395198Z",
"structure_string": "Sr2 In4 Rh2\n1.0\n2.213421 -5.517097 0.000000\n2.213421 5.517097 0.000000\n0.000000 0.000000 8.089332\nSr In Rh\n2 4 2\ndirect\n0.940470 0.059530 0.750000 Sr\n0.059530 0.940470 0.250000 Sr\n0.654780 0.345220 0.946178 In\n0.345220 0.654780 0.053822 In\n0.345220 0.654780 0.446178 In\n0.654780 0.345220 0.553822 In\n0.218230 0.781770 0.750000 Rh\n0.781770 0.218230 0.250000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"In",
"Rh"
],
"chemical_system": "In-Rh-Sr",
"density": 7.0628185122417895,
"density_atomic": 0.04049232236437887,
"volume": 197.56831747041525,
"volume_molar": 14.872302719040096,
"formula_full": "Sr2 In4 Rh2",
"formula_reduced": "SrIn2Rh",
"formula_anonymous": "ABC2",
"energy": -33.07912771,
"energy_per_atom": -4.13489096375,
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"updated_at": "2021-11-28T01:34:51.606000Z",
"spacegroup": 63
},
{
"id": "mp-1227438",
"created_at": "2022-09-04T14:43:10.563685Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n20.707749 -2.152468 0.000000\n20.707749 2.152468 0.000000\n20.484011 0.000000 3.721465\nBi Te Se\n4 3 3\ndirect\n0.198561 0.198561 0.198561 Bi\n0.696249 0.696249 0.696249 Bi\n0.302128 0.302128 0.302128 Bi\n0.804811 0.804811 0.804811 Bi\n0.391874 0.391874 0.391874 Te\n0.606526 0.606526 0.606526 Te\n0.109120 0.109120 0.109120 Te\n0.999408 0.999408 0.999408 Se\n0.501769 0.501769 0.501769 Se\n0.889556 0.889556 0.889556 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Se"
],
"chemical_system": "Bi-Se-Te",
"density": 7.285814191713008,
"density_atomic": 0.030142999725243525,
"volume": 331.75198524204643,
"volume_molar": 19.978571525370462,
"formula_full": "Bi4 Te3 Se3",
"formula_reduced": "Bi4(TeSe)3",
"formula_anonymous": "A3B3C4",
"energy": -41.34821852,
"energy_per_atom": -4.134821852,
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"energy_uncorrected": -38.66621852,
"band_gap": 0.3925,
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"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.334000Z",
"spacegroup": 160
},
{
"id": "mp-1105996",
"created_at": "2022-09-04T14:45:38.919696Z",
"structure_string": "Cs4 Rh2 Cl10 O2\n1.0\n0.000000 0.000000 7.411346\n8.455277 0.000000 0.000000\n0.000000 8.774775 -3.705673\nCs Rh Cl O\n4 2 10 2\ndirect\n0.469792 0.250000 0.939584 Cs\n0.530208 0.750000 0.060416 Cs\n0.757081 0.250000 0.514162 Cs\n0.242919 0.750000 0.485838 Cs\n0.108118 0.250000 0.216236 Rh\n0.891882 0.750000 0.783764 Rh\n0.246094 0.250000 0.492189 Cl\n0.753906 0.750000 0.507811 Cl\n0.886148 0.049958 0.224936 Cl\n0.661212 0.950042 0.775064 Cl\n0.886148 0.450042 0.224936 Cl\n0.661212 0.549958 0.775064 Cl\n0.113852 0.950042 0.775064 Cl\n0.338788 0.049958 0.224936 Cl\n0.113852 0.549958 0.775064 Cl\n0.338788 0.450042 0.224936 Cl\n0.005840 0.250000 0.011680 O\n0.994160 0.750000 0.988320 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Rh",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Rh",
"density": 3.394217406101763,
"density_atomic": 0.03273494285319504,
"volume": 549.8711294754297,
"volume_molar": 18.39667411978457,
"formula_full": "Cs4 Rh2 Cl10 O2",
"formula_reduced": "Cs2RhCl5O",
"formula_anonymous": "ABC2D5",
"energy": -74.42386153999999,
"energy_per_atom": -4.134658974444444,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -66.90986154,
"band_gap": 0.9935,
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"total_magnetization": 4.0046256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.486000Z",
"spacegroup": 63
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6824565987563904,
"density_atomic": 0.04704159816979466,
"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.05284494,
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"energy_above_hull": null,
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"energy_uncorrected": -174.14884494,
"band_gap": 2.1322,
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"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-985828",
"created_at": "2022-09-04T14:41:03.680598Z",
"structure_string": "Ag1 Bi1 S2\n1.0\n4.034830 0.000000 0.000000\n0.000000 4.034830 0.000000\n0.000000 0.000000 5.556661\nAg Bi S\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 4,
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"elements": [
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"Bi",
"S"
],
"chemical_system": "Ag-Bi-S",
"density": 6.993350485012286,
"density_atomic": 0.04421764479087515,
"volume": 90.46162496708664,
"volume_molar": 13.619315973253151,
"formula_full": "Ag1 Bi1 S2",
"formula_reduced": "AgBiS2",
"formula_anonymous": "ABC2",
"energy": -16.53794932,
"energy_per_atom": -4.13448733,
"energy_above_hull": null,
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"energy_uncorrected": -15.53194932,
"band_gap": 0.0,
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"total_magnetization": 3.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.237000Z",
"spacegroup": 123
},
{
"id": "mp-1113641",
"created_at": "2022-09-04T14:41:12.116041Z",
"structure_string": "Rb2 Tb1 Au1 Cl6\n1.0\n0.000000 5.403912 5.403912\n5.403912 0.000000 5.403912\n5.403912 5.403912 0.000000\nRb Tb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Au\n0.754986 0.245014 0.245014 Cl\n0.245014 0.245014 0.754986 Cl\n0.245014 0.754986 0.754986 Cl\n0.245014 0.754986 0.245014 Cl\n0.754986 0.245014 0.754986 Cl\n0.754986 0.754986 0.245014 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tb",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Rb-Tb",
"density": 3.8909818711733686,
"density_atomic": 0.03168437902591338,
"volume": 315.61293948104213,
"volume_molar": 19.00665547232197,
"formula_full": "Rb2 Tb1 Au1 Cl6",
"formula_reduced": "Rb2TbAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.34445104,
"energy_per_atom": -4.134445104,
"energy_above_hull": null,
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"band_gap": 2.2107,
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"updated_at": "2021-11-28T01:35:16.499000Z",
"spacegroup": 225
},
{
"id": "mp-531975",
"created_at": "2022-09-04T14:41:25.079676Z",
"structure_string": "Zr6 Bi20 Br36\n1.0\n7.454642 -12.911818 0.000000\n7.454642 12.911818 0.000000\n0.000000 0.000000 11.656884\nZr Bi Br\n6 20 36\ndirect\n0.230474 0.894917 0.242838 Zr\n0.105083 0.335556 0.242838 Zr\n0.335556 0.230474 0.742838 Zr\n0.664444 0.769526 0.242838 Zr\n0.894917 0.664444 0.742838 Zr\n0.769526 0.105083 0.742838 Zr\n0.124714 0.524971 0.745287 Bi\n0.239784 0.714957 0.569909 Bi\n0.236435 0.712265 0.913503 Bi\n0.400257 0.875286 0.745287 Bi\n0.287735 0.524169 0.913503 Bi\n0.285043 0.524827 0.569909 Bi\n0.475173 0.760216 0.569909 Bi\n0.475831 0.763565 0.913503 Bi\n0.475029 0.599743 0.745287 Bi\n0.524971 0.400257 0.245287 Bi\n0.524827 0.239784 0.069909 Bi\n0.524169 0.236435 0.413503 Bi\n0.712265 0.475831 0.413503 Bi\n0.714957 0.475173 0.069909 Bi\n0.000000 0.000000 0.387371 Bi\n0.000000 0.000000 0.887371 Bi\n0.599743 0.124714 0.245287 Bi\n0.760216 0.285043 0.069909 Bi\n0.763565 0.287735 0.413503 Bi\n0.875286 0.475029 0.245287 Bi\n0.080521 0.861782 0.403523 Br\n0.092284 0.840499 0.087938 Br\n0.092453 0.806265 0.741692 Br\n0.070865 0.446928 0.090514 Br\n0.059532 0.424741 0.422684 Br\n0.182108 0.701926 0.281454 Br\n0.365209 0.940468 0.422684 Br\n0.376063 0.929135 0.090514 Br\n0.159501 0.251785 0.087938 Br\n0.138218 0.218738 0.403523 Br\n0.193735 0.286188 0.741692 Br\n0.298074 0.480182 0.281454 Br\n0.519818 0.817892 0.281454 Br\n0.251785 0.092284 0.587938 Br\n0.218738 0.080521 0.903523 Br\n0.286188 0.092453 0.241692 Br\n0.446928 0.376063 0.590514 Br\n0.424741 0.365209 0.922684 Br\n0.553072 0.623937 0.090514 Br\n0.575259 0.634791 0.422684 Br\n0.713812 0.907547 0.741692 Br\n0.748215 0.907716 0.087938 Br\n0.781262 0.919479 0.403523 Br\n0.480182 0.182108 0.781454 Br\n0.701926 0.519818 0.781454 Br\n0.806265 0.713812 0.241692 Br\n0.840499 0.748215 0.587938 Br\n0.861782 0.781262 0.903523 Br\n0.634791 0.059532 0.922684 Br\n0.623937 0.070865 0.590514 Br\n0.817892 0.298074 0.781454 Br\n0.929135 0.553072 0.590514 Br\n0.940468 0.575259 0.922684 Br\n0.907547 0.193735 0.241692 Br\n0.919479 0.138218 0.903523 Br\n0.907716 0.159501 0.587938 Br\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Zr",
"Bi",
"Br"
],
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},
{
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"created_at": "2022-09-04T14:46:23.114143Z",
"structure_string": "Ce1 Y4 Zn5\n1.0\n3.603495 0.000000 0.000000\n0.000000 3.603495 0.000000\n0.000000 0.000000 18.086523\nCe Y Zn\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.199961 Y\n0.000000 0.000000 0.400348 Y\n0.000000 0.000000 0.599652 Y\n0.000000 0.000000 0.800039 Y\n0.500000 0.500000 0.101623 Zn\n0.500000 0.500000 0.300236 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.699764 Zn\n0.500000 0.500000 0.898377 Zn\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Y",
"Zn"
],
"chemical_system": "Ce-Y-Zn",
"density": 5.817444032107355,
"density_atomic": 0.04257915784120272,
"volume": 234.85668827210262,
"volume_molar": 14.14340035202043,
"formula_full": "Ce1 Y4 Zn5",
"formula_reduced": "CeY4Zn5",
"formula_anonymous": "AB4C5",
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},
{
"id": "mp-1102278",
"created_at": "2022-09-04T14:42:10.668286Z",
"structure_string": "Tm2 Ga8 Co1\n1.0\n4.222438 0.000000 0.000000\n0.000000 4.222438 0.000000\n0.000000 0.000000 10.991876\nTm Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.694952 Tm\n0.000000 0.000000 0.305048 Tm\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.690902 Ga\n0.500000 0.500000 0.309098 Ga\n0.500000 0.000000 0.883439 Ga\n0.000000 0.500000 0.883439 Ga\n0.500000 0.000000 0.116561 Ga\n0.000000 0.500000 0.116561 Ga\n0.000000 0.000000 0.000000 Co\n",
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"elements": [
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],
"chemical_system": "Co-Ga-Tm",
"density": 8.088455488458408,
"density_atomic": 0.056129904334727046,
"volume": 195.97396664712295,
"volume_molar": 10.728934658586544,
"formula_full": "Tm2 Ga8 Co1",
"formula_reduced": "Tm2Ga8Co",
"formula_anonymous": "AB2C8",
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"updated_at": "2021-11-28T01:35:39.884000Z",
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]
}