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=decomposes_to&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=3",
"results": [
{
"id": "mp-649080",
"created_at": "2022-09-04T14:39:18.016079Z",
"structure_string": "Ti12 S6 Cl72\n1.0\n8.879064 -11.364591 0.000000\n8.879064 11.364591 0.000000\n-5.666831 0.000000 13.261928\nTi S Cl\n12 6 72\ndirect\n0.322818 0.144621 0.990039 Ti\n0.677182 0.855379 0.009961 Ti\n0.652581 0.821421 0.491152 Ti\n0.821421 0.491152 0.652581 Ti\n0.508848 0.347419 0.178579 Ti\n0.347419 0.178579 0.508848 Ti\n0.990039 0.322818 0.144621 Ti\n0.855379 0.009961 0.677182 Ti\n0.178579 0.508848 0.347419 Ti\n0.144621 0.990039 0.322818 Ti\n0.009961 0.677182 0.855379 Ti\n0.491152 0.652581 0.821421 Ti\n0.447835 0.838870 0.171417 S\n0.161130 0.828583 0.552165 S\n0.828583 0.552165 0.161130 S\n0.552165 0.161130 0.828583 S\n0.838870 0.171417 0.447835 S\n0.171417 0.447835 0.838870 S\n0.849964 0.051872 0.351501 Cl\n0.635547 0.812707 0.328146 Cl\n0.289868 0.121733 0.321879 Cl\n0.831857 0.133292 0.787740 Cl\n0.017969 0.538106 0.712198 Cl\n0.824173 0.490768 0.497845 Cl\n0.956770 0.284245 0.454435 Cl\n0.982031 0.461894 0.287802 Cl\n0.961970 0.968685 0.785666 Cl\n0.968230 0.109723 0.626403 Cl\n0.287802 0.982031 0.461894 Cl\n0.321879 0.289868 0.121733 Cl\n0.712198 0.017969 0.538106 Cl\n0.133292 0.787740 0.831857 Cl\n0.721004 0.198718 0.364148 Cl\n0.475644 0.633751 0.661481 Cl\n0.890277 0.373597 0.031770 Cl\n0.715755 0.545565 0.043230 Cl\n0.785666 0.961970 0.968685 Cl\n0.175827 0.509232 0.502155 Cl\n0.801282 0.635852 0.278996 Cl\n0.635852 0.278996 0.801282 Cl\n0.198718 0.364148 0.721004 Cl\n0.137145 0.469458 0.161596 Cl\n0.671854 0.364453 0.187293 Cl\n0.031315 0.214334 0.038030 Cl\n0.502155 0.175827 0.509232 Cl\n0.109723 0.626403 0.968230 Cl\n0.862855 0.530542 0.838404 Cl\n0.524356 0.366249 0.338519 Cl\n0.454435 0.956770 0.284245 Cl\n0.364148 0.721004 0.198718 Cl\n0.968685 0.785666 0.961970 Cl\n0.212260 0.168143 0.866708 Cl\n0.031770 0.890277 0.373597 Cl\n0.812707 0.328146 0.635547 Cl\n0.678121 0.710132 0.878267 Cl\n0.328146 0.635547 0.812707 Cl\n0.497845 0.824173 0.490768 Cl\n0.490769 0.497845 0.824173 Cl\n0.364453 0.187293 0.671854 Cl\n0.284245 0.454435 0.956770 Cl\n0.710132 0.878267 0.678121 Cl\n0.878267 0.678121 0.710132 Cl\n0.530542 0.838404 0.862855 Cl\n0.338519 0.524356 0.366249 Cl\n0.461894 0.287802 0.982031 Cl\n0.661481 0.475644 0.633751 Cl\n0.866708 0.212260 0.168143 Cl\n0.633751 0.661481 0.475644 Cl\n0.366249 0.338519 0.524356 Cl\n0.787740 0.831857 0.133292 Cl\n0.373597 0.031770 0.890277 Cl\n0.648499 0.150036 0.948128 Cl\n0.168143 0.866708 0.212260 Cl\n0.043230 0.715755 0.545565 Cl\n0.214334 0.038030 0.031315 Cl\n0.121733 0.321879 0.289868 Cl\n0.051872 0.351501 0.849964 Cl\n0.187293 0.671854 0.364453 Cl\n0.626403 0.968230 0.109723 Cl\n0.038030 0.031315 0.214334 Cl\n0.278996 0.801282 0.635852 Cl\n0.150036 0.948128 0.648499 Cl\n0.545565 0.043230 0.715755 Cl\n0.538106 0.712198 0.017969 Cl\n0.838404 0.862855 0.530542 Cl\n0.161596 0.137145 0.469458 Cl\n0.469458 0.161596 0.137145 Cl\n0.948128 0.648499 0.150036 Cl\n0.509232 0.502155 0.175827 Cl\n0.351501 0.849964 0.051872 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ti",
"S",
"Cl"
],
"chemical_system": "Cl-S-Ti",
"density": 2.059455143514736,
"density_atomic": 0.033626746592599135,
"volume": 2676.440902546545,
"volume_molar": 17.9087820566186,
"formula_full": "Ti12 S6 Cl72",
"formula_reduced": "Ti2SCl12",
"formula_anonymous": "AB2C12",
"energy": -395.2313912400001,
"energy_per_atom": -4.391459902666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.02339124,
"band_gap": 1.7664999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.350000Z",
"spacegroup": 148
},
{
"id": "mp-902",
"created_at": "2022-09-04T14:39:18.021922Z",
"structure_string": "Ba1 Zn1\n1.0\n4.121492 0.000000 0.000000\n0.000000 4.121492 0.000000\n0.000000 0.000000 4.121492\nBa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Zn"
],
"chemical_system": "Ba-Zn",
"density": 4.808577139868578,
"density_atomic": 0.02856713006236093,
"volume": 70.01053293187233,
"volume_molar": 21.080664199917532,
"formula_full": "Ba1 Zn1",
"formula_reduced": "BaZn",
"formula_anonymous": "AB",
"energy": -3.51347611,
"energy_per_atom": -1.756738055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.51347611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.024000Z",
"spacegroup": 221
},
{
"id": "mp-759732",
"created_at": "2022-09-04T14:39:18.022002Z",
"structure_string": "Li15 Mn8 P8 O32 F8\n1.0\n5.155638 0.000000 0.000000\n-0.102405 12.994772 0.000000\n-0.064753 -6.423042 11.648216\nLi Mn P O F\n15 8 8 32 8\ndirect\n0.279362 0.178146 0.359573 Li\n0.780798 0.089598 0.413269 Li\n0.278150 0.415084 0.594037 Li\n0.788319 0.318091 0.631095 Li\n0.298802 0.675262 0.839785 Li\n0.203398 0.178330 0.854444 Li\n0.781302 0.827087 0.154695 Li\n0.229434 0.672876 0.092350 Li\n0.768175 0.329497 0.916158 Li\n0.272093 0.169859 0.078288 Li\n0.705001 0.323958 0.148396 Li\n0.223940 0.683097 0.370898 Li\n0.730498 0.590070 0.414376 Li\n0.238994 0.911414 0.587077 Li\n0.727073 0.836149 0.669213 Li\n0.245102 0.170267 0.577678 Mn\n0.228247 0.405802 0.074376 Mn\n0.768349 0.831593 0.425077 Mn\n0.272261 0.669742 0.581104 Mn\n0.737782 0.330931 0.420592 Mn\n0.774701 0.607067 0.930396 Mn\n0.269596 0.889989 0.063199 Mn\n0.727493 0.092404 0.923515 Mn\n0.770679 0.077013 0.164346 P\n0.776203 0.582124 0.670308 P\n0.733256 0.082467 0.665182 P\n0.286542 0.423622 0.837737 P\n0.719834 0.581421 0.165976 P\n0.279369 0.919410 0.331117 P\n0.228303 0.416076 0.331788 P\n0.210488 0.919873 0.830628 P\n0.063693 0.054989 0.132993 O\n0.337438 0.342534 0.385218 O\n0.743058 0.149341 0.296590 O\n0.081639 0.583821 0.665868 O\n0.673528 0.453089 0.601254 O\n0.177711 0.047075 0.391794 O\n0.296123 0.853753 0.896260 O\n0.675363 0.633627 0.793904 O\n0.244823 0.353010 0.706058 O\n0.846591 0.149479 0.605011 O\n0.430086 0.075284 0.649901 O\n0.159018 0.545648 0.883746 O\n0.584808 0.440319 0.866743 O\n0.621946 0.958403 0.125495 O\n0.809792 0.148348 0.793958 O\n0.161716 0.354884 0.894434 O\n0.846892 0.647347 0.106811 O\n0.187723 0.858479 0.203226 O\n0.419446 0.573482 0.145774 O\n0.331291 0.045785 0.888532 O\n0.832610 0.455994 0.114723 O\n0.583200 0.918725 0.340207 O\n0.162677 0.850863 0.389193 O\n0.781386 0.648897 0.296348 O\n0.650059 0.144654 0.106172 O\n0.311753 0.357676 0.204201 O\n0.843512 0.955378 0.607567 O\n0.341522 0.543347 0.396981 O\n0.924757 0.420691 0.342223 O\n0.313806 0.852045 0.705759 O\n0.669764 0.654168 0.614406 O\n0.911208 0.929589 0.826588 O\n0.030915 0.279194 0.504059 F\n0.531325 0.224274 0.497658 F\n0.976144 0.774519 0.002080 F\n0.470105 0.726441 0.016383 F\n0.522133 0.270191 0.991128 F\n0.020059 0.228415 0.008789 F\n0.477018 0.773612 0.496636 F\n0.985128 0.722318 0.499662 F\n",
"nsites": 71,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.0968078059714528,
"density_atomic": 0.09098040238412951,
"volume": 780.3878433097053,
"volume_molar": 6.619162591273056,
"formula_full": "Li15 Mn8 P8 O32 F8",
"formula_reduced": "Li15Mn8P8(O4F)8",
"formula_anonymous": "A8B8C8D15E32",
"energy": -511.51852433,
"energy_per_atom": -7.204486258169014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.49452433,
"band_gap": 0.2203000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.2306163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.161000Z",
"spacegroup": 1
},
{
"id": "mp-1103604",
"created_at": "2022-09-04T14:39:18.024221Z",
"structure_string": "La4 N2 Cl6\n1.0\n-3.107441 3.493049 6.947614\n3.107441 -3.493049 6.947614\n3.107441 3.493049 -6.947614\nLa N Cl\n4 2 6\ndirect\n0.917218 0.593496 0.323722 La\n0.082782 0.406504 0.676278 La\n0.730226 0.906504 0.823722 La\n0.269774 0.093496 0.176278 La\n0.000000 0.250000 0.250000 N\n0.000000 0.750000 0.750000 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n0.988084 0.801707 0.186377 Cl\n0.011916 0.198293 0.813623 Cl\n0.384670 0.698293 0.686377 Cl\n0.615330 0.301707 0.313623 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"N",
"Cl"
],
"chemical_system": "Cl-La-N",
"density": 4.383809042914642,
"density_atomic": 0.03978121136968171,
"volume": 301.6499394270711,
"volume_molar": 15.138153295627466,
"formula_full": "La4 N2 Cl6",
"formula_reduced": "La2NCl3",
"formula_anonymous": "AB2C3",
"energy": -78.48977563000001,
"energy_per_atom": -6.540814635833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.08377563,
"band_gap": 3.4216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.115000Z",
"spacegroup": 72
},
{
"id": "mp-1212515",
"created_at": "2022-09-04T14:39:18.034478Z",
"structure_string": "H8 C12 N8 O12\n1.0\n8.599423 0.000000 0.000000\n0.000000 5.211549 0.000000\n0.000000 4.758569 10.935344\nH C N O\n8 12 8 12\ndirect\n0.360676 0.694958 0.890301 H\n0.639324 0.305042 0.109699 H\n0.860676 0.305042 0.609699 H\n0.139324 0.694958 0.390301 H\n0.803306 0.910067 0.988178 H\n0.196694 0.089933 0.011822 H\n0.303306 0.089933 0.511822 H\n0.696694 0.910067 0.488178 H\n0.366242 0.967064 0.700707 C\n0.633758 0.032936 0.299293 C\n0.866242 0.032936 0.799293 C\n0.133758 0.967064 0.200707 C\n0.231656 0.552634 0.774186 C\n0.768344 0.447366 0.225814 C\n0.731656 0.447366 0.725814 C\n0.268344 0.552634 0.274186 C\n0.209924 0.699267 0.633938 C\n0.790076 0.300733 0.366062 C\n0.709924 0.300733 0.866062 C\n0.290076 0.699267 0.133938 C\n0.294259 0.941226 0.600075 N\n0.705741 0.058774 0.399925 N\n0.794259 0.058774 0.899925 N\n0.205741 0.941226 0.100075 N\n0.325543 0.728117 0.803334 N\n0.674457 0.271883 0.196666 N\n0.825543 0.271883 0.696666 N\n0.174457 0.728117 0.303334 N\n0.946770 0.839970 0.800687 O\n0.053230 0.160030 0.199313 O\n0.446770 0.160030 0.699313 O\n0.553230 0.839970 0.300687 O\n0.176069 0.327247 0.841437 O\n0.823931 0.672753 0.158563 O\n0.676069 0.672753 0.658563 O\n0.323931 0.327247 0.341437 O\n0.133594 0.611976 0.569807 O\n0.866406 0.388024 0.430193 O\n0.633594 0.388024 0.930193 O\n0.366406 0.611976 0.069807 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.545867510844175,
"density_atomic": 0.08161902533598309,
"volume": 490.0818140787739,
"volume_molar": 7.378354170746315,
"formula_full": "H8 C12 N8 O12",
"formula_reduced": "H2C3N2O3",
"formula_anonymous": "A2B2C3D3",
"energy": -300.79414331,
"energy_per_atom": -7.51985358275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.66214331,
"band_gap": 2.7327,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.259000Z",
"spacegroup": 14
},
{
"id": "mp-1220788",
"created_at": "2022-09-04T14:39:18.037077Z",
"structure_string": "Na6 Cd1 Sn4 S12\n1.0\n5.783448 6.780696 0.000000\n-5.783448 6.780696 0.000000\n0.000000 1.098598 6.565695\nNa Cd Sn S\n6 1 4 12\ndirect\n0.589260 0.908294 0.752476 Na\n0.091706 0.410740 0.247524 Na\n0.908294 0.589260 0.752476 Na\n0.410740 0.091706 0.247524 Na\n0.747410 0.747410 0.247915 Na\n0.252590 0.252590 0.752085 Na\n0.000000 0.000000 0.500000 Cd\n0.338774 0.661226 0.500000 Sn\n0.826089 0.173911 0.000000 Sn\n0.173911 0.826089 0.000000 Sn\n0.661226 0.338774 0.500000 Sn\n0.106896 0.106896 0.112490 S\n0.611740 0.611740 0.605651 S\n0.388260 0.388260 0.394349 S\n0.893104 0.893104 0.887510 S\n0.208407 0.570458 0.853097 S\n0.715676 0.065194 0.360869 S\n0.065194 0.715676 0.360869 S\n0.570458 0.208407 0.853097 S\n0.284324 0.934806 0.639131 S\n0.791593 0.429542 0.146903 S\n0.429542 0.791593 0.146903 S\n0.934806 0.284324 0.639131 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Sn",
"S"
],
"chemical_system": "Cd-Na-S-Sn",
"density": 3.579219879547883,
"density_atomic": 0.04466383669043436,
"volume": 514.9579996768595,
"volume_molar": 13.483258954530793,
"formula_full": "Na6 Cd1 Sn4 S12",
"formula_reduced": "Na6Cd(SnS3)4",
"formula_anonymous": "AB4C6D12",
"energy": -97.47068765,
"energy_per_atom": -4.237855984782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.43468765,
"band_gap": 1.2949000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.621000Z",
"spacegroup": 12
},
{
"id": "mp-720987",
"created_at": "2022-09-04T14:39:18.049255Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n18.677185 0.000000 0.000000\n0.000000 5.565139 0.000000\n0.000000 1.928207 10.058057\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.764170 0.500000 0.750000 Na\n0.516791 0.000000 0.250000 Na\n0.267450 0.500000 0.750000 Na\n0.732550 0.500000 0.250000 Na\n0.483209 0.000000 0.750000 Na\n0.235830 0.500000 0.250000 Na\n0.007864 0.000000 0.250000 Ca\n0.992136 0.000000 0.750000 Ca\n0.819458 0.000000 0.250000 Sc\n0.573823 0.500000 0.750000 Sc\n0.673976 0.000000 0.750000 Sc\n0.326024 0.000000 0.250000 Sc\n0.426177 0.500000 0.250000 Sc\n0.180542 0.000000 0.750000 Sc\n0.075938 0.500000 0.750000 Zn\n0.924062 0.500000 0.250000 Zn\n0.862306 0.721259 0.488688 Si\n0.862306 0.278741 0.011312 Si\n0.611838 0.226542 0.990276 Si\n0.137694 0.721259 0.988688 Si\n0.611838 0.773458 0.509724 Si\n0.363007 0.726160 0.490048 Si\n0.137694 0.278741 0.511312 Si\n0.885276 0.222067 0.482350 Si\n0.363007 0.273840 0.009952 Si\n0.114724 0.222067 0.982350 Si\n0.885276 0.777933 0.017650 Si\n0.636993 0.726160 0.990048 Si\n0.114724 0.777933 0.517650 Si\n0.636993 0.273840 0.509952 Si\n0.388162 0.226542 0.490276 Si\n0.388162 0.773458 0.009724 Si\n0.875004 0.561012 0.922360 O\n0.036890 0.745594 0.592566 O\n0.915761 0.781940 0.358187 O\n0.621976 0.054815 0.418045 O\n0.915761 0.218060 0.141813 O\n0.784239 0.235020 0.080730 O\n0.124996 0.561012 0.422360 O\n0.036890 0.254406 0.907434 O\n0.665494 0.282309 0.859928 O\n0.963110 0.745594 0.092566 O\n0.875004 0.438988 0.577640 O\n0.084239 0.781940 0.858187 O\n0.372612 0.554947 0.917898 O\n0.665494 0.717691 0.640072 O\n0.534363 0.725082 0.583041 O\n0.879757 0.059586 0.918774 O\n0.784239 0.764980 0.419270 O\n0.084239 0.218060 0.641813 O\n0.417363 0.781632 0.360482 O\n0.714076 0.225268 0.584905 O\n0.621976 0.945185 0.081955 O\n0.963110 0.254406 0.407434 O\n0.825897 0.266262 0.364578 O\n0.120243 0.059586 0.418774 O\n0.124996 0.438988 0.077640 O\n0.417363 0.218368 0.139518 O\n0.285924 0.225268 0.084905 O\n0.627388 0.554947 0.417898 O\n0.534363 0.274918 0.916959 O\n0.825897 0.733738 0.135422 O\n0.174103 0.266262 0.864578 O\n0.465637 0.725082 0.083041 O\n0.372612 0.445053 0.582102 O\n0.714076 0.774732 0.915095 O\n0.582637 0.781632 0.860482 O\n0.879757 0.940414 0.581226 O\n0.174103 0.733738 0.635422 O\n0.378024 0.054815 0.918045 O\n0.285924 0.774732 0.415095 O\n0.582637 0.218368 0.639518 O\n0.215761 0.235020 0.580730 O\n0.120243 0.940414 0.081226 O\n0.465637 0.274918 0.416959 O\n0.334506 0.282309 0.359928 O\n0.627388 0.445053 0.082102 O\n0.334506 0.717691 0.140072 O\n0.215761 0.764980 0.919270 O\n0.378024 0.945185 0.581955 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.9161995467383663,
"density_atomic": 0.07652237803004443,
"volume": 1045.4458167595128,
"volume_molar": 7.869777331848691,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -618.97431462,
"energy_per_atom": -7.73717893275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.99831462,
"band_gap": 3.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.869000Z",
"spacegroup": 13
},
{
"id": "mp-1079155",
"created_at": "2022-09-04T14:39:18.051401Z",
"structure_string": "Hf6 Al2 Pt1\n1.0\n3.984952 -6.902140 0.000000\n3.984952 6.902140 0.000000\n0.000000 0.000000 3.339456\nHf Al Pt\n6 2 1\ndirect\n0.000000 0.731539 0.500000 Hf\n0.268461 0.268461 0.500000 Hf\n0.731539 0.000000 0.500000 Hf\n0.000000 0.398214 0.000000 Hf\n0.601786 0.601786 0.000000 Hf\n0.398214 0.000000 0.000000 Hf\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Pt"
],
"chemical_system": "Al-Hf-Pt",
"density": 11.93180636871989,
"density_atomic": 0.04899253702216053,
"volume": 183.70144815993257,
"volume_molar": 12.291955318166188,
"formula_full": "Hf6 Al2 Pt1",
"formula_reduced": "Hf6Al2Pt",
"formula_anonymous": "AB2C6",
"energy": -77.56752625,
"energy_per_atom": -8.618614027777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.56752625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.287000Z",
"spacegroup": 189
},
{
"id": "mp-1192643",
"created_at": "2022-09-04T14:39:18.054237Z",
"structure_string": "Gd6 Mg23 C1\n1.0\n0.000000 7.127715 7.127715\n7.127715 0.000000 7.127715\n7.127715 7.127715 0.000000\nGd Mg C\n6 23 1\ndirect\n0.820010 0.820010 0.179990 Gd\n0.179990 0.820010 0.179990 Gd\n0.820010 0.179990 0.179990 Gd\n0.179990 0.179990 0.820010 Gd\n0.820010 0.179990 0.820010 Gd\n0.179990 0.820010 0.820010 Gd\n0.830998 0.830998 0.507005 Mg\n0.830998 0.507005 0.830998 Mg\n0.507005 0.830998 0.830998 Mg\n0.830998 0.830998 0.830998 Mg\n0.169002 0.169002 0.492995 Mg\n0.169002 0.492995 0.169002 Mg\n0.492995 0.169002 0.169002 Mg\n0.169002 0.169002 0.169002 Mg\n0.620321 0.620321 0.139038 Mg\n0.620321 0.139038 0.620321 Mg\n0.139038 0.620321 0.620321 Mg\n0.620321 0.620321 0.620321 Mg\n0.379679 0.379679 0.860962 Mg\n0.379679 0.860962 0.379679 Mg\n0.860962 0.379679 0.379679 Mg\n0.379679 0.379679 0.379679 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"C"
],
"chemical_system": "C-Gd-Mg",
"density": 3.472520117532542,
"density_atomic": 0.04142287901804398,
"volume": 724.2374434411446,
"volume_molar": 14.538199426883706,
"formula_full": "Gd6 Mg23 C1",
"formula_reduced": "Gd6Mg23C",
"formula_anonymous": "AB6C23",
"energy": -133.12983444,
"energy_per_atom": -4.437661148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.12983444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9600421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.751000Z",
"spacegroup": 225
},
{
"id": "mp-673105",
"created_at": "2022-09-04T14:39:18.077957Z",
"structure_string": "Cu6 P8 O28\n1.0\n8.513374 0.000000 0.000000\n0.000000 6.996330 0.000000\n0.000000 3.233651 8.856050\nCu P O\n6 8 28\ndirect\n0.870934 0.192744 0.983348 Cu\n0.370934 0.807256 0.516652 Cu\n0.629066 0.192744 0.483348 Cu\n0.129066 0.807256 0.016652 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.488317 0.604611 0.294185 P\n0.271303 0.086804 0.700416 P\n0.011683 0.604611 0.794185 P\n0.771303 0.913196 0.799584 P\n0.511683 0.395389 0.705815 P\n0.228697 0.086804 0.200416 P\n0.728697 0.913196 0.299584 P\n0.988317 0.395389 0.205815 P\n0.932132 0.285484 0.367006 O\n0.870400 0.374320 0.087031 O\n0.107280 0.998446 0.118429 O\n0.108011 0.113409 0.633945 O\n0.772856 0.016864 0.623663 O\n0.891989 0.886591 0.366055 O\n0.567868 0.285484 0.867006 O\n0.607280 0.001554 0.381571 O\n0.272856 0.983136 0.876337 O\n0.370400 0.625680 0.412969 O\n0.892720 0.001554 0.881571 O\n0.984786 0.376843 0.820819 O\n0.727144 0.016864 0.123663 O\n0.158297 0.307512 0.182183 O\n0.341703 0.307512 0.682183 O\n0.484786 0.623157 0.679181 O\n0.608011 0.886591 0.866055 O\n0.392720 0.998446 0.618429 O\n0.129600 0.625680 0.912969 O\n0.515214 0.376843 0.320819 O\n0.391989 0.113409 0.133945 O\n0.015214 0.623157 0.179181 O\n0.227144 0.983136 0.376337 O\n0.067868 0.714516 0.632994 O\n0.841703 0.692488 0.817817 O\n0.629600 0.374320 0.587031 O\n0.432132 0.714516 0.132994 O\n0.658297 0.692488 0.317817 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 3.390569259270629,
"density_atomic": 0.07962276077680476,
"volume": 527.4873615313675,
"volume_molar": 7.563340810149771,
"formula_full": "Cu6 P8 O28",
"formula_reduced": "Cu3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -291.41315094,
"energy_per_atom": -6.9384083557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.17715094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.935000Z",
"spacegroup": 14
},
{
"id": "mp-1185928",
"created_at": "2022-09-04T14:39:18.182488Z",
"structure_string": "Mg2 Pb4\n1.0\n1.743662 6.540705 0.000000\n-1.743662 6.540705 0.000000\n0.000000 2.251862 7.575194\nMg Pb\n2 4\ndirect\n0.471262 0.471262 0.802941 Mg\n0.528738 0.528738 0.197059 Mg\n0.176442 0.176442 0.873117 Pb\n0.866834 0.866834 0.531815 Pb\n0.133166 0.133166 0.468185 Pb\n0.823558 0.823558 0.126883 Pb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 8.432203073413076,
"density_atomic": 0.03472487013543038,
"volume": 172.78682329406604,
"volume_molar": 17.34244285583521,
"formula_full": "Mg2 Pb4",
"formula_reduced": "MgPb2",
"formula_anonymous": "AB2",
"energy": -18.02278654,
"energy_per_atom": -3.0037977566666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.02278654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.898000Z",
"spacegroup": 12
},
{
"id": "mp-1226251",
"created_at": "2022-09-04T14:39:17.895312Z",
"structure_string": "Cr4 Ga4 Bi8 O24\n1.0\n0.000081 6.456536 4.622759\n8.387188 -4.842059 -0.000356\n5.591875 3.228405 -4.622867\nCr Ga Bi O\n4 4 8 24\ndirect\n0.581359 0.720909 0.918633 Cr\n0.331343 0.220893 0.668685 Cr\n0.831498 0.221002 0.168495 Cr\n0.081359 0.720891 0.418640 Cr\n0.587765 0.725194 0.412173 Ga\n0.337763 0.225208 0.162189 Ga\n0.087818 0.725183 0.912218 Ga\n0.837815 0.225184 0.662241 Ga\n0.002670 0.001803 0.497369 Bi\n0.752633 0.501784 0.247339 Bi\n0.502614 0.001753 0.997400 Bi\n0.252611 0.501748 0.747425 Bi\n0.998978 0.999315 0.001035 Bi\n0.748915 0.499276 0.751087 Bi\n0.498926 0.999287 0.501036 Bi\n0.248970 0.499330 0.250991 Bi\n0.551930 0.170158 0.175163 O\n0.301959 0.670141 0.925178 O\n0.051930 0.170123 0.675186 O\n0.801882 0.670127 0.425186 O\n0.723226 0.966832 0.346379 O\n0.473227 0.466857 0.096433 O\n0.223223 0.966843 0.846406 O\n0.973174 0.466810 0.596464 O\n0.540051 0.739773 0.163259 O\n0.290046 0.239738 0.913271 O\n0.040015 0.739770 0.663274 O\n0.790075 0.239761 0.413284 O\n0.153036 0.968487 0.275558 O\n0.903030 0.468493 0.025458 O\n0.653061 0.968553 0.775488 O\n0.403072 0.468527 0.525457 O\n0.824656 0.168844 0.947109 O\n0.574639 0.668797 0.697060 O\n0.324664 0.168814 0.447098 O\n0.074586 0.668773 0.197144 O\n0.088600 0.240278 0.211032 O\n0.838631 0.740237 0.961056 O\n0.588646 0.240272 0.711032 O\n0.338604 0.740231 0.461069 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cr",
"Ga",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Ga-O",
"density": 8.433297243357773,
"density_atomic": 0.07989365513229174,
"volume": 500.66554013289397,
"volume_molar": 7.537695890904292,
"formula_full": "Cr4 Ga4 Bi8 O24",
"formula_reduced": "CrGa(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -278.66467874,
"energy_per_atom": -6.9666169685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.18067874,
"band_gap": 2.0429000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.720000Z",
"spacegroup": 146
}
]
}