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=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=20",
"results": [
{
"id": "mp-558463",
"created_at": "2022-09-04T14:47:11.142826Z",
"structure_string": "Na4 Te4 H48 C12 O12\n1.0\n4.295697 -7.440365 0.000000\n4.295697 7.440365 0.000000\n0.000000 0.000000 13.713291\nNa Te H C O\n4 4 48 12 12\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.851558 Te\n0.666667 0.333333 0.148442 Te\n0.333333 0.666667 0.648442 Te\n0.666667 0.333333 0.351558 Te\n0.691085 0.546230 0.549543 H\n0.308915 0.453770 0.450457 H\n0.144855 0.453770 0.049543 H\n0.639985 0.908853 0.104299 H\n0.360015 0.091147 0.895701 H\n0.546230 0.855145 0.450457 H\n0.144855 0.691085 0.450457 H\n0.287938 0.822534 0.178979 H\n0.177466 0.465403 0.178979 H\n0.731132 0.639985 0.895701 H\n0.177466 0.712062 0.321021 H\n0.465403 0.287938 0.821021 H\n0.091147 0.731132 0.104299 H\n0.908853 0.639985 0.604299 H\n0.731132 0.091147 0.604299 H\n0.268868 0.360015 0.104299 H\n0.453770 0.144855 0.549543 H\n0.712062 0.534597 0.678979 H\n0.360015 0.268868 0.604299 H\n0.534597 0.712062 0.178979 H\n0.691085 0.144855 0.950457 H\n0.767733 0.108127 0.368560 H\n0.659606 0.891873 0.868560 H\n0.534597 0.822534 0.321021 H\n0.340394 0.108127 0.131440 H\n0.340394 0.232267 0.368560 H\n0.891873 0.659606 0.368560 H\n0.268868 0.908853 0.395701 H\n0.091147 0.360015 0.395701 H\n0.108127 0.767733 0.868560 H\n0.232267 0.891873 0.631440 H\n0.891873 0.232267 0.131440 H\n0.855145 0.308915 0.549543 H\n0.465403 0.177466 0.678979 H\n0.822534 0.287938 0.678979 H\n0.308915 0.855145 0.049543 H\n0.767733 0.659606 0.131440 H\n0.855145 0.546230 0.950457 H\n0.232267 0.340394 0.868560 H\n0.659606 0.767733 0.631440 H\n0.453770 0.308915 0.950457 H\n0.287938 0.465403 0.321021 H\n0.108127 0.340394 0.631440 H\n0.822534 0.534597 0.821021 H\n0.639985 0.731132 0.395701 H\n0.546230 0.691085 0.049543 H\n0.712062 0.177466 0.821021 H\n0.908853 0.268868 0.895701 H\n0.381851 0.154288 0.613782 C\n0.772437 0.618149 0.613782 C\n0.227563 0.845712 0.113782 C\n0.154288 0.381851 0.113782 C\n0.618149 0.845712 0.386218 C\n0.154288 0.772437 0.386218 C\n0.227563 0.381851 0.386218 C\n0.381851 0.227563 0.886218 C\n0.772437 0.154288 0.886218 C\n0.845712 0.227563 0.613782 C\n0.845712 0.618149 0.886218 C\n0.618149 0.772437 0.113782 C\n0.208782 0.994838 0.624633 O\n0.791218 0.786056 0.124633 O\n0.005162 0.791218 0.875367 O\n0.994838 0.208782 0.124633 O\n0.786056 0.791218 0.624633 O\n0.786056 0.994838 0.875367 O\n0.213944 0.208782 0.375367 O\n0.213944 0.005162 0.124633 O\n0.005162 0.213944 0.624633 O\n0.208782 0.213944 0.875367 O\n0.791218 0.005162 0.375367 O\n0.994838 0.786056 0.375367 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Te",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Te",
"density": 1.8694148544195834,
"density_atomic": 0.0912620915471573,
"volume": 876.5961709157422,
"volume_molar": 6.598731913664523,
"formula_full": "Na4 Te4 H48 C12 O12",
"formula_reduced": "NaTeH12(CO)3",
"formula_anonymous": "ABC3D3E12",
"energy": -401.36772892,
"energy_per_atom": -5.0170966114999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.43572892,
"band_gap": 2.0122,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.508000Z",
"spacegroup": 163
},
{
"id": "mp-1183932",
"created_at": "2022-09-04T14:47:11.191463Z",
"structure_string": "Cs1 La3\n1.0\n5.492868 0.000000 0.000000\n0.000000 5.492868 0.000000\n0.000000 0.000000 5.492868\nCs La\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"La"
],
"chemical_system": "Cs-La",
"density": 5.507006750379326,
"density_atomic": 0.024135844752514016,
"volume": 165.72860991672377,
"volume_molar": 24.95102542194106,
"formula_full": "Cs1 La3",
"formula_reduced": "CsLa3",
"formula_anonymous": "AB3",
"energy": -13.58182206,
"energy_per_atom": -3.395455515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.58182206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.525000Z",
"spacegroup": 221
},
{
"id": "mp-1225778",
"created_at": "2022-09-04T14:47:11.194437Z",
"structure_string": "Dy5 Co19 P12\n1.0\n5.983197 -10.363200 0.000000\n5.983197 10.363200 0.000000\n0.000000 0.000000 3.669532\nDy Co P\n5 19 12\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.000000 Dy\n0.186803 0.186803 0.500000 Dy\n0.813197 0.000000 0.500000 Dy\n0.000000 0.813197 0.500000 Dy\n0.551659 0.551659 0.000000 Co\n0.448341 0.000000 0.000000 Co\n0.000000 0.448341 0.000000 Co\n0.822541 0.200388 0.000000 Co\n0.799612 0.622153 0.000000 Co\n0.377847 0.177459 0.000000 Co\n0.200388 0.822541 0.000000 Co\n0.622153 0.799612 0.000000 Co\n0.177459 0.377847 0.000000 Co\n0.642397 0.125508 0.500000 Co\n0.874492 0.516889 0.500000 Co\n0.483111 0.357603 0.500000 Co\n0.125508 0.642397 0.500000 Co\n0.516889 0.874492 0.500000 Co\n0.357603 0.483111 0.500000 Co\n0.714452 0.714452 0.500000 Co\n0.285548 0.000000 0.500000 Co\n0.000000 0.285548 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.367439 0.367439 0.000000 P\n0.632561 0.000000 0.000000 P\n0.000000 0.632561 0.000000 P\n0.834584 0.314855 0.500000 P\n0.685145 0.519729 0.500000 P\n0.480271 0.165416 0.500000 P\n0.314855 0.834584 0.500000 P\n0.519729 0.685145 0.500000 P\n0.165416 0.480271 0.500000 P\n0.819101 0.819101 0.000000 P\n0.180899 0.000000 0.000000 P\n0.000000 0.180899 0.000000 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Co",
"P"
],
"chemical_system": "Co-Dy-P",
"density": 8.407131736158936,
"density_atomic": 0.07911059367595456,
"volume": 455.05915614108324,
"volume_molar": 7.612306367801173,
"formula_full": "Dy5 Co19 P12",
"formula_reduced": "Dy5Co19P12",
"formula_anonymous": "A5B12C19",
"energy": -255.12744641,
"energy_per_atom": -7.086873511388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.12744641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6462517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.113000Z",
"spacegroup": 189
},
{
"id": "mp-1212798",
"created_at": "2022-09-04T14:47:11.125944Z",
"structure_string": "Eu4 Mo4 O20\n1.0\n12.727722 0.000000 0.000000\n0.000000 5.380167 0.000000\n0.000000 2.855764 6.348365\nEu Mo O\n4 4 20\ndirect\n0.056403 0.636716 0.708577 Eu\n0.943597 0.363284 0.291423 Eu\n0.556403 0.363284 0.791423 Eu\n0.443597 0.636716 0.208577 Eu\n0.359329 0.912769 0.641094 Mo\n0.640671 0.087231 0.358906 Mo\n0.859329 0.087231 0.858906 Mo\n0.140671 0.912769 0.141094 Mo\n0.410436 0.503263 0.937796 O\n0.589564 0.496737 0.062204 O\n0.910436 0.496737 0.562204 O\n0.089564 0.503263 0.437796 O\n0.926845 0.997981 0.659259 O\n0.073155 0.002019 0.340741 O\n0.426845 0.002019 0.840741 O\n0.573155 0.997981 0.159259 O\n0.437187 0.713781 0.530044 O\n0.562813 0.286219 0.469956 O\n0.937187 0.286219 0.969956 O\n0.062813 0.713781 0.030044 O\n0.228591 0.796249 0.710536 O\n0.771409 0.203751 0.289464 O\n0.728591 0.203751 0.789464 O\n0.271409 0.796249 0.210536 O\n0.656143 0.768653 0.575465 O\n0.343857 0.231347 0.424535 O\n0.156143 0.231347 0.924535 O\n0.843857 0.768653 0.075465 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O",
"density": 5.010066658189175,
"density_atomic": 0.06440946703461475,
"volume": 434.71870346252547,
"volume_molar": 9.349775797342957,
"formula_full": "Eu4 Mo4 O20",
"formula_reduced": "EuMoO5",
"formula_anonymous": "ABC5",
"energy": -244.81739116,
"energy_per_atom": -8.743478255714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.26939116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.1750326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.157000Z",
"spacegroup": 14
},
{
"id": "mp-1189990",
"created_at": "2022-09-04T14:47:11.128756Z",
"structure_string": "U6 Sb8 Pd6\n1.0\n-4.867201 4.867201 4.867201\n4.867201 -4.867201 4.867201\n4.867201 4.867201 -4.867201\nU Sb Pd\n6 8 6\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.670965 0.500000 0.000000 Sb\n0.500000 0.000000 0.670965 Sb\n0.000000 0.670965 0.500000 Sb\n0.829035 0.829035 0.829035 Sb\n0.500000 0.000000 0.170965 Sb\n0.170965 0.500000 0.000000 Sb\n0.000000 0.170965 0.500000 Sb\n0.329035 0.329035 0.329035 Sb\n0.375000 0.250000 0.625000 Pd\n0.125000 0.750000 0.875000 Pd\n0.250000 0.625000 0.375000 Pd\n0.750000 0.875000 0.125000 Pd\n0.625000 0.375000 0.250000 Pd\n0.875000 0.125000 0.750000 Pd\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-U",
"density": 10.948013579041548,
"density_atomic": 0.04336428195355516,
"volume": 461.20906651748044,
"volume_molar": 13.887329591782352,
"formula_full": "U6 Sb8 Pd6",
"formula_reduced": "U3Sb4Pd3",
"formula_anonymous": "A3B3C4",
"energy": -141.72962046,
"energy_per_atom": -7.086481023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.72962046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9969109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.582000Z",
"spacegroup": 220
},
{
"id": "mp-769409",
"created_at": "2022-09-04T14:47:11.133993Z",
"structure_string": "Y16 Ga8 O36\n1.0\n10.721790 0.000000 0.000000\n0.000000 7.469602 0.000000\n0.000000 3.557293 10.846673\nY Ga O\n16 8 36\ndirect\n0.900899 0.978635 0.801666 Y\n0.599101 0.978635 0.301666 Y\n0.119040 0.835637 0.588921 Y\n0.622596 0.662403 0.936023 Y\n0.380960 0.835637 0.088921 Y\n0.877404 0.662403 0.436023 Y\n0.388094 0.522154 0.720807 Y\n0.888094 0.477846 0.779193 Y\n0.111906 0.522154 0.220807 Y\n0.611906 0.477846 0.279193 Y\n0.122596 0.337597 0.563977 Y\n0.619040 0.164363 0.911079 Y\n0.377404 0.337597 0.063977 Y\n0.880960 0.164363 0.411079 Y\n0.400899 0.021365 0.698334 Y\n0.099101 0.021365 0.198334 Y\n0.678004 0.790374 0.624976 Ga\n0.174339 0.657795 0.892194 Ga\n0.821996 0.790374 0.124976 Ga\n0.325661 0.657795 0.392194 Ga\n0.674339 0.342205 0.607806 Ga\n0.178004 0.209626 0.875024 Ga\n0.825661 0.342205 0.107806 Ga\n0.321996 0.209626 0.375024 Ga\n0.765155 0.933943 0.973313 O\n0.491711 0.921890 0.894773 O\n0.262513 0.791288 0.752192 O\n0.760888 0.763073 0.773578 O\n0.734845 0.933943 0.473313 O\n0.008289 0.921890 0.394773 O\n0.014399 0.700726 0.829660 O\n0.511058 0.788072 0.656643 O\n0.237487 0.791288 0.252192 O\n0.739112 0.763073 0.273578 O\n0.269776 0.637491 0.547334 O\n0.485601 0.700726 0.329660 O\n0.750659 0.569231 0.609804 O\n0.509885 0.435742 0.893401 O\n0.988942 0.788072 0.156643 O\n0.009885 0.564258 0.606599 O\n0.250659 0.430769 0.890196 O\n0.769776 0.362509 0.952666 O\n0.230224 0.637491 0.047334 O\n0.749341 0.569231 0.109804 O\n0.990115 0.435742 0.393401 O\n0.011058 0.211928 0.843357 O\n0.490115 0.564258 0.106599 O\n0.249341 0.430769 0.390196 O\n0.514399 0.299274 0.670340 O\n0.730224 0.362509 0.452666 O\n0.260888 0.236927 0.726422 O\n0.762513 0.208712 0.747808 O\n0.488942 0.211928 0.343357 O\n0.985601 0.299274 0.170340 O\n0.991711 0.078110 0.605227 O\n0.265155 0.066057 0.526687 O\n0.239112 0.236927 0.226422 O\n0.737487 0.208712 0.247808 O\n0.508289 0.078110 0.105227 O\n0.234845 0.066057 0.026687 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Y",
"density": 4.886435110024489,
"density_atomic": 0.06907007762292079,
"volume": 868.6829675733433,
"volume_molar": 8.718885177568648,
"formula_full": "Y16 Ga8 O36",
"formula_reduced": "Y4Ga2O9",
"formula_anonymous": "A2B4C9",
"energy": -510.50207447,
"energy_per_atom": -8.508367907833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.77007447,
"band_gap": 3.5485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.693000Z",
"spacegroup": 14
},
{
"id": "mp-28347",
"created_at": "2022-09-04T14:47:11.137804Z",
"structure_string": "K6 Al4 As6\n1.0\n6.076589 0.000000 0.000000\n0.000000 7.664071 0.000000\n0.000000 3.646190 9.937420\nK Al As\n6 4 6\ndirect\n0.250000 0.432924 0.427021 K\n0.750000 0.126508 0.922416 K\n0.750000 0.476399 0.149647 K\n0.250000 0.523601 0.850353 K\n0.750000 0.567076 0.572979 K\n0.250000 0.873492 0.077584 K\n0.999470 0.027962 0.342813 Al\n0.499470 0.972038 0.657187 Al\n0.500530 0.027962 0.342813 Al\n0.000530 0.972038 0.657187 Al\n0.250000 0.811704 0.529372 As\n0.750000 0.188296 0.470628 As\n0.250000 0.253364 0.181787 As\n0.750000 0.746636 0.818213 As\n0.250000 0.153857 0.748092 As\n0.750000 0.846143 0.251908 As\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Al",
"As"
],
"chemical_system": "Al-As-K",
"density": 2.8418832361947506,
"density_atomic": 0.03457219506163985,
"volume": 462.7996565295636,
"volume_molar": 17.41902922062928,
"formula_full": "K6 Al4 As6",
"formula_reduced": "K3Al2As3",
"formula_anonymous": "A2B3C3",
"energy": -58.71414143,
"energy_per_atom": -3.669633839375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.71414143,
"band_gap": 1.1862000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.406000Z",
"spacegroup": 11
},
{
"id": "mp-780941",
"created_at": "2022-09-04T14:47:11.138838Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n4.879077 -7.900987 0.013915\n4.891150 7.908147 0.009096\n3.032297 0.000102 7.147714\nLi V P H O\n2 4 8 4 32\ndirect\n0.461984 0.092125 0.357285 Li\n0.839249 0.709690 0.852753 Li\n0.243698 0.254492 0.499735 V\n0.498753 0.999266 0.990081 V\n0.003147 0.495025 0.003335 V\n0.749400 0.751236 0.487921 V\n0.251570 0.607546 0.268859 P\n0.756159 0.106033 0.265242 P\n0.646104 0.489783 0.231670 P\n0.145473 0.002177 0.229050 P\n0.354547 0.502183 0.766854 P\n0.854230 0.007933 0.763332 P\n0.750596 0.397587 0.732828 P\n0.237672 0.897261 0.732926 P\n0.756679 0.264793 0.510424 H\n0.246084 0.740696 0.492547 H\n0.482646 0.492112 0.989021 H\n0.000225 0.000350 0.999730 H\n0.113460 0.062491 0.052052 O\n0.176538 0.127584 0.340076 O\n0.003359 0.183624 0.629952 O\n0.218610 0.053703 0.681263 O\n0.624904 0.069077 0.158174 O\n0.124766 0.571402 0.159338 O\n0.281268 0.458419 0.317405 O\n0.486346 0.315591 0.362079 O\n0.679900 0.131870 0.439566 O\n0.180556 0.638901 0.443773 O\n0.318115 0.376917 0.656159 O\n0.206312 0.533057 0.818308 O\n0.689115 0.021648 0.824291 O\n0.623717 0.570119 0.056587 O\n0.932653 0.254958 0.131077 O\n0.424500 0.771615 0.131955 O\n0.574559 0.236284 0.863852 O\n0.063171 0.737971 0.863266 O\n0.382571 0.425667 0.942988 O\n0.801911 0.468901 0.184212 O\n0.310331 0.989012 0.183108 O\n0.678541 0.613592 0.352418 O\n0.819437 0.371017 0.553152 O\n0.319268 0.874422 0.558529 O\n0.520155 0.674576 0.633739 O\n0.737420 0.561171 0.684040 O\n0.874944 0.427727 0.844342 O\n0.361471 0.929637 0.853565 O\n0.770976 0.940649 0.324960 O\n0.985385 0.826030 0.366749 O\n0.818093 0.875049 0.659894 O\n0.880720 0.932073 0.939394 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.955303517554732,
"density_atomic": 0.0906681027140099,
"volume": 551.4618537647427,
"volume_molar": 6.641961814283634,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.51213284,
"energy_per_atom": -7.5102426568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.72813284,
"band_gap": 1.1086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.112000Z",
"spacegroup": 1
},
{
"id": "mp-1034326",
"created_at": "2022-09-04T14:47:11.141097Z",
"structure_string": "Na1 Mg14 C1 O16\n1.0\n8.499806 0.000000 0.000000\n0.000000 8.499806 0.000000\n-0.000000 0.000000 4.268608\nNa Mg C O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.246172 0.500000 Mg\n-0.000000 0.753828 0.500000 Mg\n0.500000 0.252897 0.500000 Mg\n0.500000 0.747103 0.500000 Mg\n0.246172 -0.000000 0.500000 Mg\n0.252897 0.500000 0.500000 Mg\n0.753828 -0.000000 0.500000 Mg\n0.747103 0.500000 0.500000 Mg\n0.247939 0.247939 -0.000000 Mg\n0.247939 0.752061 0.000000 Mg\n0.752061 0.247939 -0.000000 Mg\n0.752061 0.752061 0.000000 Mg\n0.500000 0.500000 -0.000000 C\n0.268062 -0.000000 -0.000000 O\n0.272112 0.500000 -0.000000 O\n0.731938 -0.000000 -0.000000 O\n0.727888 0.500000 -0.000000 O\n0.252033 0.252033 0.500000 O\n0.252033 0.747967 0.500000 O\n0.747967 0.252033 0.500000 O\n0.747967 0.747967 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268062 -0.000000 O\n-0.000000 0.731938 -0.000000 O\n0.500000 0.272112 -0.000000 O\n0.500000 0.727888 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O",
"density": 3.399019574106876,
"density_atomic": 0.10376375447665549,
"volume": 308.39285029146936,
"volume_molar": 5.803703605727612,
"formula_full": "Na1 Mg14 C1 O16",
"formula_reduced": "NaMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -195.63365281,
"energy_per_atom": -6.1135516503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.64165281,
"band_gap": 1.1225000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3331714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.638000Z",
"spacegroup": 123
},
{
"id": "mp-1079818",
"created_at": "2022-09-04T14:47:26.001713Z",
"structure_string": "Cr4 Te4\n1.0\n4.123281 0.000000 0.000000\n0.000000 6.273270 0.000000\n0.000000 0.000000 7.178488\nCr Te\n4 4\ndirect\n0.750000 0.496952 0.254729 Cr\n0.750000 0.996952 0.245271 Cr\n0.250000 0.503048 0.745271 Cr\n0.250000 0.003048 0.754729 Cr\n0.750000 0.253876 0.916772 Te\n0.750000 0.753876 0.583228 Te\n0.250000 0.746124 0.083228 Te\n0.250000 0.246124 0.416772 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Te"
],
"chemical_system": "Cr-Te",
"density": 6.424452152279319,
"density_atomic": 0.043084404594844875,
"volume": 185.68203681192833,
"volume_molar": 13.977542028561677,
"formula_full": "Cr4 Te4",
"formula_reduced": "CrTe",
"formula_anonymous": "AB",
"energy": -53.163223730000006,
"energy_per_atom": -6.645402966250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.47522373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7066071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.199000Z",
"spacegroup": 62
},
{
"id": "mp-571006",
"created_at": "2022-09-04T14:47:11.145440Z",
"structure_string": "Yb4 P20\n1.0\n16.652654 0.000000 0.000000\n0.000000 5.524024 0.000000\n0.000000 1.312829 5.451257\nYb P\n4 20\ndirect\n0.490902 0.119644 0.973522 Yb\n0.262545 0.421992 0.018572 Yb\n0.990902 0.880356 0.026478 Yb\n0.762545 0.578008 0.981428 Yb\n0.671152 0.833772 0.291313 P\n0.135395 0.787509 0.738032 P\n0.320602 0.790868 0.572292 P\n0.258452 0.870273 0.217076 P\n0.135190 0.773345 0.345948 P\n0.171152 0.166228 0.708687 P\n0.937199 0.284809 0.585146 P\n0.127894 0.373105 0.343823 P\n0.503736 0.671749 0.761339 P\n0.635395 0.212491 0.261968 P\n0.405943 0.348489 0.341230 P\n0.905943 0.651511 0.658770 P\n0.437199 0.715191 0.414854 P\n0.635190 0.226655 0.654052 P\n0.627894 0.626895 0.656177 P\n0.820602 0.209132 0.427708 P\n0.336890 0.163023 0.658318 P\n0.758452 0.129727 0.782924 P\n0.836890 0.836977 0.341682 P\n0.003736 0.328251 0.238661 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Yb",
"P"
],
"chemical_system": "P-Yb",
"density": 4.3433667381889265,
"density_atomic": 0.047860316797309954,
"volume": 501.45927996341527,
"volume_molar": 12.582743205616392,
"formula_full": "Yb4 P20",
"formula_reduced": "YbP5",
"formula_anonymous": "AB5",
"energy": -123.77509043,
"energy_per_atom": -5.157295434583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.77509043,
"band_gap": 0.1032999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.934000Z",
"spacegroup": 4
},
{
"id": "mp-29420",
"created_at": "2022-09-04T14:47:10.331825Z",
"structure_string": "Hf4 Se16 Cl24\n1.0\n11.101618 0.000000 0.000000\n0.000000 11.101618 0.000000\n0.000000 0.000000 11.129247\nHf Se Cl\n4 16 24\ndirect\n0.750000 0.250000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.854792 0.145208 0.250000 Se\n0.354792 0.354792 0.750000 Se\n0.645208 0.645208 0.750000 Se\n0.145208 0.854792 0.250000 Se\n0.645208 0.354792 0.250000 Se\n0.145208 0.145208 0.750000 Se\n0.854792 0.854792 0.750000 Se\n0.354792 0.645208 0.250000 Se\n0.160265 0.660265 0.170938 Se\n0.839735 0.339735 0.170938 Se\n0.160265 0.339735 0.670938 Se\n0.839735 0.660265 0.670938 Se\n0.660265 0.160265 0.329062 Se\n0.339735 0.160265 0.829062 Se\n0.660265 0.839735 0.829062 Se\n0.339735 0.839735 0.329062 Se\n0.419179 0.695406 0.886347 Cl\n0.580821 0.304594 0.886347 Cl\n0.195406 0.080821 0.386347 Cl\n0.804594 0.919179 0.386347 Cl\n0.695406 0.419179 0.613653 Cl\n0.080821 0.195406 0.113653 Cl\n0.919179 0.804594 0.113653 Cl\n0.304594 0.580821 0.613653 Cl\n0.080821 0.804594 0.613653 Cl\n0.919179 0.195406 0.613653 Cl\n0.304594 0.419179 0.113653 Cl\n0.695406 0.580821 0.113653 Cl\n0.804594 0.080821 0.886347 Cl\n0.419179 0.304594 0.386347 Cl\n0.580821 0.695406 0.386347 Cl\n0.195406 0.919179 0.886347 Cl\n0.118267 0.618267 0.863210 Cl\n0.881733 0.381733 0.863210 Cl\n0.118267 0.381733 0.363210 Cl\n0.881733 0.618267 0.363210 Cl\n0.381733 0.881733 0.636790 Cl\n0.618267 0.881733 0.136790 Cl\n0.381733 0.118267 0.136790 Cl\n0.618267 0.118267 0.636790 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Hf",
"Se",
"Cl"
],
"chemical_system": "Cl-Hf-Se",
"density": 3.4238887648431855,
"density_atomic": 0.03207852098464759,
"volume": 1371.634310106064,
"volume_molar": 18.773124742509562,
"formula_full": "Hf4 Se16 Cl24",
"formula_reduced": "Hf(Se2Cl3)2",
"formula_anonymous": "AB4C6",
"energy": -196.15048625,
"energy_per_atom": -4.457965596590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.41448625,
"band_gap": 1.25,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.354000Z",
"spacegroup": 138
}
]
}