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=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12158",
"results": [
{
"id": "mp-1185808",
"created_at": "2022-09-04T14:47:08.690156Z",
"structure_string": "Mg6 V2\n1.0\n3.093245 -5.357658 0.000000\n3.093245 5.357658 0.000000\n0.000000 0.000000 4.952310\nMg V\n6 2\ndirect\n0.171139 0.342278 0.250000 Mg\n0.171139 0.828861 0.250000 Mg\n0.657722 0.828861 0.250000 Mg\n0.342278 0.171139 0.750000 Mg\n0.828861 0.171139 0.750000 Mg\n0.828861 0.657722 0.750000 Mg\n0.666667 0.333333 0.250000 V\n0.333333 0.666667 0.750000 V\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 2.5059405937596058,
"density_atomic": 0.04873745664388545,
"volume": 164.14479849562835,
"volume_molar": 12.356288519531377,
"formula_full": "Mg6 V2",
"formula_reduced": "Mg3V",
"formula_anonymous": "AB3",
"energy": -25.26408578,
"energy_per_atom": -3.1580107225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.26408578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7906725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.332000Z",
"spacegroup": 194
},
{
"id": "mp-697796",
"created_at": "2022-09-04T14:47:08.693481Z",
"structure_string": "Li2 Cr5 P4 O16\n1.0\n-5.466584 0.000000 0.000000\n1.584001 7.919025 0.000000\n-0.209002 -3.628525 -7.721557\nLi Cr P O\n2 5 4 16\ndirect\n0.641783 0.092967 0.274538 Li\n0.358217 0.907033 0.725462 Li\n0.664790 0.418132 0.682318 Cr\n0.121817 0.248796 0.782731 Cr\n0.000000 0.000000 0.000000 Cr\n0.878183 0.751204 0.217269 Cr\n0.335210 0.581868 0.317682 Cr\n0.128221 0.208560 0.420139 P\n0.871779 0.791440 0.579861 P\n0.640449 0.299164 0.019606 P\n0.359551 0.700836 0.980394 P\n0.287184 0.353762 0.369609 O\n0.123899 0.743009 0.504137 O\n0.634367 0.496265 0.167604 O\n0.625454 0.810460 0.056463 O\n0.211629 0.666849 0.127407 O\n0.052332 0.020201 0.250495 O\n0.712816 0.646238 0.630391 O\n0.365633 0.503735 0.832396 O\n0.374546 0.189540 0.943537 O\n0.788371 0.333151 0.872593 O\n0.710683 0.831871 0.457514 O\n0.289317 0.168129 0.542486 O\n0.770721 0.193213 0.095112 O\n0.876101 0.256991 0.495863 O\n0.947668 0.979799 0.749505 O\n0.229279 0.806787 0.904888 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2476320188901986,
"density_atomic": 0.08077391676223797,
"volume": 334.26632113774843,
"volume_molar": 7.455551248958831,
"formula_full": "Li2 Cr5 P4 O16",
"formula_reduced": "Li2Cr5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -219.84698536,
"energy_per_atom": -8.14248093925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.85998536,
"band_gap": 2.027200000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9994387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.909000Z",
"spacegroup": 2
},
{
"id": "mp-844",
"created_at": "2022-09-04T14:47:08.695782Z",
"structure_string": "Ca24 N16\n1.0\n-5.737761 5.737761 5.737761\n5.737761 -5.737761 5.737761\n5.737761 5.737761 -5.737761\nCa N\n24 16\ndirect\n0.271483 0.006727 0.043853 Ca\n0.735244 0.228517 0.272370 Ca\n0.037125 0.493273 0.764756 Ca\n0.462875 0.227630 0.456147 Ca\n0.456147 0.462875 0.227630 Ca\n0.006727 0.043853 0.271483 Ca\n0.272370 0.735244 0.228517 Ca\n0.493273 0.764756 0.037125 Ca\n0.764756 0.037125 0.493273 Ca\n0.228517 0.272370 0.735244 Ca\n0.043853 0.271483 0.006727 Ca\n0.227630 0.456147 0.462875 Ca\n0.506727 0.235244 0.962875 Ca\n0.727630 0.264756 0.771483 Ca\n0.993273 0.956147 0.728517 Ca\n0.543853 0.537125 0.772370 Ca\n0.537125 0.772370 0.543853 Ca\n0.962875 0.506727 0.235244 Ca\n0.264756 0.771483 0.727630 Ca\n0.728517 0.993273 0.956147 Ca\n0.235244 0.962875 0.506727 Ca\n0.771483 0.727630 0.264756 Ca\n0.956147 0.728517 0.993273 Ca\n0.772370 0.543853 0.537125 Ca\n0.710402 0.460402 0.250000 N\n0.750000 0.789598 0.039598 N\n0.039598 0.750000 0.789598 N\n0.250000 0.710402 0.460402 N\n0.460402 0.250000 0.710402 N\n0.789598 0.039598 0.750000 N\n0.289598 0.539598 0.750000 N\n0.250000 0.210402 0.960402 N\n0.960402 0.250000 0.210402 N\n0.750000 0.289598 0.539598 N\n0.539598 0.750000 0.289598 N\n0.210402 0.960402 0.250000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 2.6063864894980027,
"density_atomic": 0.05293862260027307,
"volume": 755.5920051420769,
"volume_molar": 11.375703530240578,
"formula_full": "Ca24 N16",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
"energy": -218.85409486,
"energy_per_atom": -5.4713523715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.07809486,
"band_gap": 1.1086,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.877000Z",
"spacegroup": 206
},
{
"id": "mp-1103572",
"created_at": "2022-09-04T14:47:08.703114Z",
"structure_string": "Nd4 Ga4 Pt4\n1.0\n4.522016 0.000000 0.000000\n0.000000 7.160317 0.000000\n0.000000 0.000000 7.904141\nNd Ga Pt\n4 4 4\ndirect\n0.250000 0.026569 0.686211 Nd\n0.250000 0.526569 0.813789 Nd\n0.750000 0.973431 0.313789 Nd\n0.750000 0.473431 0.186211 Nd\n0.250000 0.152948 0.066903 Ga\n0.250000 0.652948 0.433097 Ga\n0.750000 0.847052 0.933097 Ga\n0.750000 0.347052 0.566903 Ga\n0.250000 0.280321 0.388746 Pt\n0.250000 0.780321 0.111254 Pt\n0.750000 0.719679 0.611254 Pt\n0.750000 0.219679 0.888746 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Pt"
],
"chemical_system": "Ga-Nd-Pt",
"density": 10.616109777735108,
"density_atomic": 0.04688805553409975,
"volume": 255.92871922941856,
"volume_molar": 12.843656431050645,
"formula_full": "Nd4 Ga4 Pt4",
"formula_reduced": "NdGaPt",
"formula_anonymous": "ABC",
"energy": -67.71460871,
"energy_per_atom": -5.642884059166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.71460871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0154665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.491000Z",
"spacegroup": 62
},
{
"id": "mp-20302",
"created_at": "2022-09-04T14:47:08.704266Z",
"structure_string": "Fe8 B4 O16\n1.0\n3.174463 0.000000 0.000000\n0.000000 9.485192 0.000000\n0.000000 0.000000 9.577275\nFe B O\n8 4 16\ndirect\n0.750000 0.601551 0.185399 Fe\n0.750000 0.618354 0.566460 Fe\n0.250000 0.898449 0.685399 Fe\n0.750000 0.118354 0.933540 Fe\n0.250000 0.381646 0.433540 Fe\n0.250000 0.881646 0.066460 Fe\n0.750000 0.101551 0.314601 Fe\n0.250000 0.398449 0.814601 Fe\n0.250000 0.331905 0.129585 B\n0.250000 0.831905 0.370415 B\n0.750000 0.668095 0.870415 B\n0.750000 0.168095 0.629585 B\n0.250000 0.474281 0.127678 O\n0.750000 0.525719 0.872322 O\n0.750000 0.005629 0.113229 O\n0.750000 0.505629 0.386771 O\n0.250000 0.494371 0.613229 O\n0.250000 0.757989 0.243666 O\n0.250000 0.994371 0.886771 O\n0.750000 0.025719 0.627678 O\n0.250000 0.257989 0.256334 O\n0.750000 0.742011 0.743666 O\n0.250000 0.755856 0.497568 O\n0.750000 0.242011 0.756334 O\n0.250000 0.255856 0.002432 O\n0.750000 0.244144 0.502432 O\n0.750000 0.744144 0.997568 O\n0.250000 0.974281 0.372322 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 4.295624504024495,
"density_atomic": 0.09709562858378719,
"volume": 288.37549546154725,
"volume_molar": 6.2022779478720675,
"formula_full": "Fe8 B4 O16",
"formula_reduced": "Fe2BO4",
"formula_anonymous": "AB2C4",
"energy": -231.24441679,
"energy_per_atom": -8.258729171071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.20441679,
"band_gap": 1.1644,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0173968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.224000Z",
"spacegroup": 62
},
{
"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
}
]
}