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=energy_above_hull&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12151",
"results": [
{
"id": "mp-1017000",
"created_at": "2022-09-04T14:48:24.032469Z",
"structure_string": "Mg1 Zr1 O3\n1.0\n4.133326 0.000000 0.000000\n0.000000 4.133326 0.000000\n0.000000 0.000000 4.133326\nMg Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"O"
],
"chemical_system": "Mg-O-Zr",
"density": 3.845387571401235,
"density_atomic": 0.07080615714002171,
"volume": 70.61532784659279,
"volume_molar": 8.505108882114591,
"formula_full": "Mg1 Zr1 O3",
"formula_reduced": "MgZrO3",
"formula_anonymous": "ABC3",
"energy": -39.20171549,
"energy_per_atom": -7.840343098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.14071549,
"band_gap": 2.0552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.079000Z",
"spacegroup": 221
},
{
"id": "mp-1198931",
"created_at": "2022-09-04T14:48:24.056278Z",
"structure_string": "Cs4 Ag28 S16\n1.0\n11.341057 0.000000 0.000000\n0.000000 11.341057 0.000000\n0.000000 0.000000 8.570303\nCs Ag S\n4 28 16\ndirect\n0.500000 0.000000 0.625568 Cs\n0.000000 0.500000 0.374432 Cs\n0.500000 0.000000 0.123048 Cs\n0.000000 0.500000 0.876952 Cs\n0.250000 0.250000 0.000000 Ag\n0.750000 0.750000 0.000000 Ag\n0.250000 0.750000 0.000000 Ag\n0.750000 0.250000 0.000000 Ag\n0.728212 0.292406 0.660785 Ag\n0.271788 0.707594 0.660785 Ag\n0.207594 0.228212 0.660785 Ag\n0.792406 0.771788 0.660785 Ag\n0.771788 0.207594 0.339215 Ag\n0.228212 0.792406 0.339215 Ag\n0.292406 0.271788 0.339215 Ag\n0.707594 0.728212 0.339215 Ag\n0.983898 0.864009 0.876016 Ag\n0.016102 0.135991 0.876016 Ag\n0.635991 0.483898 0.876016 Ag\n0.364009 0.516102 0.876016 Ag\n0.516102 0.635991 0.123984 Ag\n0.483898 0.364009 0.123984 Ag\n0.864009 0.016102 0.123984 Ag\n0.135991 0.983898 0.123984 Ag\n0.537562 0.641116 0.616597 Ag\n0.462438 0.358884 0.616597 Ag\n0.858884 0.037562 0.616597 Ag\n0.141116 0.962438 0.616597 Ag\n0.962438 0.858884 0.383403 Ag\n0.037562 0.141116 0.383403 Ag\n0.641116 0.462438 0.383403 Ag\n0.358884 0.537562 0.383403 Ag\n0.237330 0.061531 0.867975 S\n0.762670 0.938469 0.867975 S\n0.438469 0.737330 0.867975 S\n0.561531 0.262670 0.867975 S\n0.262670 0.438469 0.132025 S\n0.737330 0.561531 0.132025 S\n0.061531 0.762670 0.132025 S\n0.938469 0.237330 0.132025 S\n0.256368 0.442050 0.623648 S\n0.743632 0.557950 0.623648 S\n0.057950 0.756368 0.623648 S\n0.942050 0.243632 0.623648 S\n0.243632 0.057950 0.376352 S\n0.756368 0.942050 0.376352 S\n0.442050 0.743632 0.376352 S\n0.557950 0.256368 0.376352 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"S"
],
"chemical_system": "Ag-Cs-S",
"density": 6.123551147990349,
"density_atomic": 0.04354496987572032,
"volume": 1102.3087198589085,
"volume_molar": 13.829704733261988,
"formula_full": "Cs4 Ag28 S16",
"formula_reduced": "CsAg7S4",
"formula_anonymous": "AB4C7",
"energy": -167.77737276,
"energy_per_atom": -3.4953619325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.72937276,
"band_gap": 0.4963999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.416000Z",
"spacegroup": 85
},
{
"id": "mp-1246313",
"created_at": "2022-09-04T14:48:24.061495Z",
"structure_string": "Sr16 Rh4 N16\n1.0\n10.880887 0.000000 0.000000\n0.000000 4.051158 0.000000\n0.000000 0.000000 16.167522\nSr Rh N\n16 4 16\ndirect\n0.583966 0.250000 0.916624 Sr\n0.083966 0.250000 0.583376 Sr\n0.416034 0.750000 0.083376 Sr\n0.916034 0.750000 0.416624 Sr\n0.651288 0.250000 0.524176 Sr\n0.151288 0.250000 0.975824 Sr\n0.348712 0.750000 0.475824 Sr\n0.848712 0.750000 0.024176 Sr\n0.719130 0.250000 0.736823 Sr\n0.219130 0.250000 0.763177 Sr\n0.280870 0.750000 0.263177 Sr\n0.780870 0.750000 0.236823 Sr\n0.031802 0.250000 0.173533 Sr\n0.531802 0.250000 0.326467 Sr\n0.968198 0.750000 0.826467 Sr\n0.468197 0.750000 0.673533 Sr\n0.626104 0.250000 0.130738 Rh\n0.126104 0.250000 0.369262 Rh\n0.373896 0.750000 0.869262 Rh\n0.873896 0.750000 0.630738 Rh\n0.305549 0.250000 0.367312 N\n0.805550 0.250000 0.132688 N\n0.694450 0.750000 0.632688 N\n0.194450 0.750000 0.867312 N\n0.938164 0.250000 0.922747 N\n0.438164 0.250000 0.577253 N\n0.061836 0.750000 0.077253 N\n0.561836 0.750000 0.422747 N\n0.959279 0.250000 0.324348 N\n0.459279 0.250000 0.175652 N\n0.040721 0.750000 0.675652 N\n0.540721 0.750000 0.824348 N\n0.825977 0.250000 0.889899 N\n0.325977 0.250000 0.610101 N\n0.174023 0.750000 0.110101 N\n0.674023 0.750000 0.389899 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Rh",
"N"
],
"chemical_system": "N-Rh-Sr",
"density": 4.747790789405204,
"density_atomic": 0.0505144418351095,
"volume": 712.6674806684413,
"volume_molar": 11.921621899055367,
"formula_full": "Sr16 Rh4 N16",
"formula_reduced": "Sr4RhN4",
"formula_anonymous": "AB4C4",
"energy": -209.4261008,
"energy_per_atom": -5.817391688888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.6501008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7322983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.183000Z",
"spacegroup": 62
},
{
"id": "mp-1184853",
"created_at": "2022-09-04T14:48:24.069436Z",
"structure_string": "In3 Si1\n1.0\n4.598456 0.000000 0.000000\n0.000000 4.598456 0.000000\n0.000000 0.000000 4.598456\nIn Si\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Si"
],
"chemical_system": "In-Si",
"density": 6.3618777411898035,
"density_atomic": 0.04113617296270135,
"volume": 97.23801977463599,
"volume_molar": 14.639526057663035,
"formula_full": "In3 Si1",
"formula_reduced": "In3Si",
"formula_anonymous": "AB3",
"energy": -12.4287847,
"energy_per_atom": -3.107196175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.4997847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.335000Z",
"spacegroup": 221
},
{
"id": "mp-1228373",
"created_at": "2022-09-04T14:48:24.380869Z",
"structure_string": "Ba3 Cu17 Ag1 P6\n1.0\n2.893603 8.731011 0.000000\n-2.893603 8.731011 0.000000\n0.000000 5.799221 8.764866\nBa Cu Ag P\n3 17 1 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.833687 0.833687 0.999484 Ba\n0.166313 0.166313 0.000516 Ba\n0.442784 0.942903 0.671406 Cu\n0.766806 0.288801 0.678286 Cu\n0.114032 0.592628 0.678290 Cu\n0.942903 0.442784 0.671406 Cu\n0.288801 0.766806 0.678286 Cu\n0.592628 0.114032 0.678290 Cu\n0.557216 0.057097 0.328594 Cu\n0.885968 0.407372 0.321710 Cu\n0.233194 0.711199 0.321714 Cu\n0.057097 0.557216 0.328594 Cu\n0.407372 0.885968 0.321710 Cu\n0.711199 0.233194 0.321714 Cu\n0.168313 0.168313 0.499977 Cu\n0.500000 0.500000 0.500000 Cu\n0.831687 0.831687 0.500023 Cu\n0.667246 0.667246 0.500016 Cu\n0.332754 0.332754 0.499984 Cu\n0.000000 0.000000 0.500000 Ag\n0.068727 0.068727 0.794659 P\n0.401650 0.401650 0.794743 P\n0.734624 0.734624 0.794726 P\n0.265376 0.265376 0.205274 P\n0.598350 0.598350 0.205257 P\n0.931273 0.931273 0.205341 P\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Ag",
"P"
],
"chemical_system": "Ag-Ba-Cu-P",
"density": 6.696462117001412,
"density_atomic": 0.060965621608591515,
"volume": 442.8725450114176,
"volume_molar": 9.877928906659973,
"formula_full": "Ba3 Cu17 Ag1 P6",
"formula_reduced": "Ba3Cu17AgP6",
"formula_anonymous": "AB3C6D17",
"energy": -119.15558264000002,
"energy_per_atom": -4.413169727407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.15558264000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.944000Z",
"spacegroup": 12
},
{
"id": "mp-7565",
"created_at": "2022-09-04T14:48:27.646822Z",
"structure_string": "Sb4 Ru4\n1.0\n3.799166 0.000000 0.000000\n0.000000 5.959017 0.000000\n0.000000 0.000000 6.660255\nSb Ru\n4 4\ndirect\n0.750000 0.799714 0.580006 Sb\n0.250000 0.200286 0.419994 Sb\n0.750000 0.299714 0.919994 Sb\n0.250000 0.700286 0.080006 Sb\n0.750000 0.992954 0.206004 Ru\n0.250000 0.007046 0.793996 Ru\n0.750000 0.492954 0.293996 Ru\n0.250000 0.507046 0.706004 Ru\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb",
"density": 9.815874508363276,
"density_atomic": 0.05305621145473006,
"volume": 150.7834762537834,
"volume_molar": 11.350491478530015,
"formula_full": "Sb4 Ru4",
"formula_reduced": "SbRu",
"formula_anonymous": "AB",
"energy": -55.51228516,
"energy_per_atom": -6.939035645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.74428516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0395015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.285000Z",
"spacegroup": 62
},
{
"id": "mp-558108",
"created_at": "2022-09-04T14:48:24.028461Z",
"structure_string": "U3 Tl2 I4 O20\n1.0\n7.091177 0.000000 0.000000\n-0.242418 8.222691 0.000000\n-2.451823 -0.165282 8.945360\nU Tl I O\n3 2 4 20\ndirect\n0.551541 0.922296 0.193742 U\n0.448459 0.077704 0.806258 U\n0.000000 0.000000 0.000000 U\n0.751323 0.410436 0.155515 Tl\n0.248677 0.589564 0.844485 Tl\n0.296254 0.351318 0.441942 I\n0.876538 0.202398 0.622897 I\n0.123462 0.797602 0.377103 I\n0.703746 0.648682 0.558058 I\n0.909720 0.398556 0.717548 O\n0.690258 0.011165 0.012841 O\n0.569503 0.811000 0.441497 O\n0.309742 0.988835 0.987159 O\n0.227277 0.909982 0.236713 O\n0.424881 0.870077 0.726861 O\n0.891625 0.896699 0.291652 O\n0.465875 0.288920 0.876124 O\n0.043712 0.287871 0.442228 O\n0.351330 0.521056 0.577166 O\n0.648670 0.478944 0.422834 O\n0.108375 0.103301 0.708348 O\n0.575119 0.129923 0.273139 O\n0.956288 0.712129 0.557772 O\n0.772723 0.090018 0.763287 O\n0.534125 0.711080 0.123876 O\n0.951762 0.790862 0.927856 O\n0.090280 0.601444 0.282452 O\n0.048238 0.209138 0.072144 O\n0.430497 0.189000 0.558503 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"U",
"Tl",
"I",
"O"
],
"chemical_system": "I-O-Tl-U",
"density": 6.20948883669569,
"density_atomic": 0.05559911500120177,
"volume": 521.5910361050381,
"volume_molar": 10.831360822685454,
"formula_full": "U3 Tl2 I4 O20",
"formula_reduced": "U3Tl2(IO5)4",
"formula_anonymous": "A2B3C4D20",
"energy": -202.32044198,
"energy_per_atom": -6.976566964827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.58044198,
"band_gap": 1.7019000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.874000Z",
"spacegroup": 2
},
{
"id": "mp-640925",
"created_at": "2022-09-04T14:48:24.028893Z",
"structure_string": "Cu4 Hg4 C16 S16 N16\n1.0\n7.819230 0.000000 0.000000\n0.000000 9.076380 0.000000\n0.000000 0.000000 15.418687\nCu Hg C S N\n4 4 16 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.548550 0.000000 0.750000 Hg\n0.951450 0.500000 0.250000 Hg\n0.048550 0.500000 0.750000 Hg\n0.451450 0.000000 0.250000 Hg\n0.403832 0.817760 0.432477 C\n0.200236 0.859636 0.655171 C\n0.096168 0.682240 0.932477 C\n0.903832 0.317760 0.067523 C\n0.799764 0.859636 0.155171 C\n0.403832 0.182240 0.067523 C\n0.700236 0.640364 0.655171 C\n0.799764 0.140364 0.344829 C\n0.200236 0.140364 0.844829 C\n0.903832 0.682240 0.432477 C\n0.299764 0.640364 0.155171 C\n0.596168 0.817760 0.932477 C\n0.700236 0.359636 0.844829 C\n0.096168 0.317760 0.567523 C\n0.596168 0.182240 0.567523 C\n0.299764 0.359636 0.344829 C\n0.193234 0.714472 0.234865 S\n0.806766 0.714472 0.734865 S\n0.306766 0.214472 0.765135 S\n0.693234 0.214472 0.265135 S\n0.654828 0.014391 0.592397 S\n0.806766 0.285528 0.765135 S\n0.154828 0.514391 0.907603 S\n0.154828 0.485609 0.592397 S\n0.345172 0.985609 0.407603 S\n0.845172 0.514391 0.407603 S\n0.654828 0.985609 0.907603 S\n0.345172 0.014391 0.092397 S\n0.306766 0.785528 0.734865 S\n0.693234 0.785528 0.234865 S\n0.845172 0.485609 0.092397 S\n0.193234 0.285528 0.265135 S\n0.055349 0.198070 0.547071 N\n0.555349 0.301930 0.547071 N\n0.555349 0.698070 0.952929 N\n0.444651 0.301930 0.047071 N\n0.444651 0.698070 0.452929 N\n0.382358 0.407882 0.402101 N\n0.382358 0.592118 0.097899 N\n0.117642 0.092118 0.902101 N\n0.055349 0.801930 0.952929 N\n0.944651 0.801930 0.452929 N\n0.882358 0.092118 0.402101 N\n0.882358 0.907882 0.097899 N\n0.944651 0.198070 0.047071 N\n0.117642 0.907882 0.597899 N\n0.617642 0.592118 0.597899 N\n0.617642 0.407882 0.902101 N\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cu",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-Hg-N-S",
"density": 3.0135208460852287,
"density_atomic": 0.05117572177090915,
"volume": 1094.2688849741482,
"volume_molar": 11.76757366893316,
"formula_full": "Cu4 Hg4 C16 S16 N16",
"formula_reduced": "CuHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -362.04001172,
"energy_per_atom": -6.465000209285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.21601172,
"band_gap": 1.6481,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0042499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.481000Z",
"spacegroup": 60
},
{
"id": "mp-28967",
"created_at": "2022-09-04T14:48:24.041984Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n6.899442 0.000000 0.000000\n0.000000 6.796006 0.000000\n0.000000 2.506960 6.891499\nBa Pd S\n2 4 8\ndirect\n0.250000 0.284023 0.505866 Ba\n0.750000 0.715977 0.494134 Ba\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.516631 0.990528 Pd\n0.750000 0.483369 0.009472 Pd\n0.250000 0.794804 0.486408 S\n0.750000 0.205196 0.513592 S\n0.750000 0.974176 0.789171 S\n0.250000 0.025824 0.210829 S\n0.005282 0.367614 0.857121 S\n0.505282 0.632386 0.142879 S\n0.494718 0.367614 0.857121 S\n0.994718 0.632386 0.142879 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"S"
],
"chemical_system": "Ba-Pd-S",
"density": 4.917148846596007,
"density_atomic": 0.04332580258140572,
"volume": 323.133079270606,
"volume_molar": 13.899663482713056,
"formula_full": "Ba2 Pd4 S8",
"formula_reduced": "Ba(PdS2)2",
"formula_anonymous": "AB2C4",
"energy": -73.40146303,
"energy_per_atom": -5.242961645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.37746303,
"band_gap": 0.7791999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.867000Z",
"spacegroup": 11
},
{
"id": "mp-18407",
"created_at": "2022-09-04T14:48:24.048972Z",
"structure_string": "Ba6 Si6 O18\n1.0\n2.759137 -4.778965 0.000000\n2.759137 4.778965 0.000000\n0.000000 0.000000 13.280251\nBa Si O\n6 6 18\ndirect\n0.333333 0.666667 0.404819 Ba\n0.666667 0.333333 0.904819 Ba\n0.666667 0.333333 0.595181 Ba\n0.333333 0.666667 0.095181 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.656236 Si\n0.666667 0.333333 0.156236 Si\n0.666667 0.333333 0.343764 Si\n0.333333 0.666667 0.843764 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.833408 0.166592 0.419941 O\n0.833408 0.666817 0.419941 O\n0.333183 0.166592 0.419941 O\n0.666817 0.833408 0.919941 O\n0.166592 0.333183 0.580059 O\n0.166592 0.833408 0.919941 O\n0.166592 0.333183 0.919941 O\n0.833408 0.166592 0.080059 O\n0.333183 0.166592 0.080059 O\n0.666817 0.833408 0.580059 O\n0.166592 0.833408 0.580059 O\n0.833408 0.666817 0.080059 O\n0.524818 0.049636 0.250000 O\n0.475182 0.524818 0.750000 O\n0.049636 0.524818 0.750000 O\n0.950364 0.475182 0.250000 O\n0.524818 0.475182 0.250000 O\n0.475182 0.950364 0.750000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 6.071180489088911,
"density_atomic": 0.0856599587023845,
"volume": 350.22197599033973,
"volume_molar": 7.0302867888638865,
"formula_full": "Ba6 Si6 O18",
"formula_reduced": "BaSiO3",
"formula_anonymous": "ABC3",
"energy": -222.99243552,
"energy_per_atom": -7.433081184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.62643552,
"band_gap": 2.1249,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.638000Z",
"spacegroup": 194
},
{
"id": "mp-10020",
"created_at": "2022-09-04T14:48:24.057345Z",
"structure_string": "Sc1 C1\n1.0\n0.000000 2.342873 2.342873\n2.342873 0.000000 2.342873\n2.342873 2.342873 0.000000\nSc C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sc",
"C"
],
"chemical_system": "C-Sc",
"density": 3.6778435467959465,
"density_atomic": 0.07775955340197126,
"volume": 25.720312328199388,
"volume_molar": 7.744567061579002,
"formula_full": "Sc1 C1",
"formula_reduced": "ScC",
"formula_anonymous": "AB",
"energy": -15.83727854,
"energy_per_atom": -7.91863927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.83727854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.883000Z",
"spacegroup": 225
},
{
"id": "mp-1232193",
"created_at": "2022-09-04T14:48:24.070203Z",
"structure_string": "Mg4 In4 Se12\n1.0\n6.686891 0.000000 -2.167400\n0.000000 10.553355 0.000000\n-0.237609 0.000000 8.506877\nMg In Se\n4 4 12\ndirect\n0.000000 0.326798 0.000000 Mg\n0.000000 0.673202 0.000000 Mg\n0.500000 0.826798 0.000000 Mg\n0.500000 0.173202 0.000000 Mg\n0.050795 0.000000 0.224259 In\n0.949205 0.000000 0.775741 In\n0.550795 0.500000 0.224259 In\n0.449205 0.500000 0.775741 In\n0.284700 0.186031 0.221756 Se\n0.715300 0.813969 0.778244 Se\n0.715300 0.186031 0.778244 Se\n0.284700 0.813969 0.221756 Se\n0.784700 0.686031 0.221756 Se\n0.215300 0.313969 0.778244 Se\n0.215300 0.686031 0.778244 Se\n0.784700 0.313969 0.221756 Se\n0.305509 0.000000 0.756876 Se\n0.694491 0.000000 0.243124 Se\n0.805509 0.500000 0.756876 Se\n0.194491 0.500000 0.243124 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"In",
"Se"
],
"chemical_system": "In-Mg-Se",
"density": 4.1982197182029495,
"density_atomic": 0.033619771774643696,
"volume": 594.8880359468758,
"volume_molar": 17.91249744456013,
"formula_full": "Mg4 In4 Se12",
"formula_reduced": "MgInSe3",
"formula_anonymous": "ABC3",
"energy": -74.76062066,
"energy_per_atom": -3.738031033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.09662066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.821000Z",
"spacegroup": 12
}
]
}