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_uncorrected&page=10176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10174",
"results": [
{
"id": "mp-1520962",
"created_at": "2022-09-04T14:46:27.221341Z",
"structure_string": "Ba4 Y4 Nb4 Sn4 O24\n1.0\n8.436287 0.000000 0.000000\n0.000000 8.490378 0.000000\n0.000000 0.000000 8.442101\nBa Y Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.244704 0.249610 0.249293 Y\n0.755296 0.750390 0.249293 Y\n0.755296 0.249610 0.750707 Y\n0.244704 0.750390 0.750707 Y\n0.751576 0.751006 0.747762 Nb\n0.248424 0.248994 0.747762 Nb\n0.248424 0.751006 0.252238 Nb\n0.751576 0.248994 0.252238 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.984950 0.202233 0.284320 O\n0.015050 0.797767 0.284320 O\n0.015050 0.202233 0.715681 O\n0.984950 0.797767 0.715681 O\n0.283994 0.985233 0.208607 O\n0.283994 0.014767 0.791393 O\n0.716006 0.014767 0.208607 O\n0.716006 0.985233 0.791393 O\n0.209456 0.288075 0.984225 O\n0.790544 0.288075 0.015775 O\n0.209456 0.711925 0.015775 O\n0.790544 0.711925 0.984225 O\n0.514130 0.278944 0.230436 O\n0.485870 0.721056 0.230436 O\n0.485870 0.278944 0.769564 O\n0.514130 0.721056 0.769564 O\n0.216035 0.514141 0.286438 O\n0.216035 0.485859 0.713562 O\n0.783965 0.485859 0.286438 O\n0.783965 0.514141 0.713562 O\n0.277209 0.225678 0.513311 O\n0.722791 0.225678 0.486689 O\n0.277209 0.774322 0.486689 O\n0.722791 0.774322 0.513311 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Sn-Y",
"density": 5.864025704283181,
"density_atomic": 0.06615018694384593,
"volume": 604.6846100972549,
"volume_molar": 9.103739593528466,
"formula_full": "Ba4 Y4 Nb4 Sn4 O24",
"formula_reduced": "BaYNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -328.79577839,
"energy_per_atom": -8.21989445975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.30777839,
"band_gap": 2.0256000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.944000Z",
"spacegroup": 16
},
{
"id": "mp-773190",
"created_at": "2022-09-04T14:40:43.782494Z",
"structure_string": "Na8 V4 B4 As4 O28\n1.0\n0.248277 -0.001004 5.596344\n18.737913 -0.002345 0.369681\n-0.000878 6.582729 -0.001254\nNa V B As O\n8 4 4 4 28\ndirect\n0.236301 0.101241 0.991211 Na\n0.236141 0.601386 0.991674 Na\n0.236027 0.101238 0.508795 Na\n0.236388 0.601124 0.509035 Na\n0.764084 0.398775 0.491240 Na\n0.763652 0.898864 0.491037 Na\n0.763765 0.398762 0.008791 Na\n0.763726 0.898624 0.008368 Na\n0.781854 0.665336 0.749908 V\n0.218077 0.834647 0.249968 V\n0.781960 0.165430 0.749840 V\n0.218097 0.334568 0.250105 V\n0.723573 0.039385 0.749999 B\n0.723272 0.539317 0.750054 B\n0.276490 0.460616 0.250010 B\n0.276548 0.960692 0.249964 B\n0.722141 0.221111 0.249875 As\n0.721695 0.721160 0.249646 As\n0.277891 0.278880 0.750071 As\n0.278325 0.778844 0.750283 As\n0.310940 0.028984 0.249984 O\n0.310829 0.528920 0.250025 O\n0.688918 0.471027 0.750048 O\n0.689210 0.971086 0.750012 O\n0.946235 0.073179 0.750004 O\n0.946113 0.573101 0.749833 O\n0.053831 0.426820 0.249983 O\n0.053824 0.926893 0.250253 O\n0.542722 0.098046 0.749923 O\n0.542648 0.598003 0.750314 O\n0.457348 0.401954 0.250073 O\n0.457329 0.902011 0.249638 O\n0.127645 0.202629 0.750006 O\n0.128018 0.702603 0.749961 O\n0.872387 0.297363 0.249946 O\n0.872075 0.797386 0.250020 O\n0.416158 0.238395 0.249871 O\n0.415697 0.738373 0.249088 O\n0.583866 0.261598 0.750103 O\n0.584350 0.761650 0.751100 O\n0.805960 0.167781 0.044830 O\n0.805968 0.667696 0.045024 O\n0.805858 0.167843 0.455089 O\n0.804823 0.667965 0.455283 O\n0.194160 0.332150 0.544874 O\n0.195172 0.832065 0.544744 O\n0.194077 0.332208 0.955134 O\n0.193832 0.832273 0.954964 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"V",
"B",
"As",
"O"
],
"chemical_system": "As-B-Na-O-V",
"density": 2.8376800004598244,
"density_atomic": 0.0695969087225597,
"volume": 689.6858047438088,
"volume_molar": 8.652885409043943,
"formula_full": "Na8 V4 B4 As4 O28",
"formula_reduced": "Na2VBAsO7",
"formula_anonymous": "ABCD2E7",
"energy": -338.34977622,
"energy_per_atom": -7.0489536712500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.31377622,
"band_gap": 1.5444,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9379276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.190000Z",
"spacegroup": 11
},
{
"id": "mp-39419",
"created_at": "2022-09-04T14:41:25.720894Z",
"structure_string": "Nd4 Ti4 Cd4 Sb4 O28\n1.0\n7.364142 0.000000 0.000000\n0.000000 7.364142 0.000000\n0.000000 0.000000 10.467237\nNd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.736142 0.000000 Nd\n0.263858 0.000000 0.250000 Nd\n0.000000 0.263858 0.500000 Nd\n0.736142 0.000000 0.750000 Nd\n0.761612 0.000000 0.250000 Ti\n0.000000 0.761612 0.500000 Ti\n0.238388 0.000000 0.750000 Ti\n0.000000 0.238388 0.000000 Ti\n0.500000 0.735754 0.000000 Cd\n0.500000 0.264246 0.500000 Cd\n0.735754 0.500000 0.750000 Cd\n0.264246 0.500000 0.250000 Cd\n0.244055 0.500000 0.750000 Sb\n0.500000 0.755945 0.500000 Sb\n0.500000 0.244055 0.000000 Sb\n0.755945 0.500000 0.250000 Sb\n0.260695 0.739305 0.125000 O\n0.555190 0.945619 0.369400 O\n0.739305 0.260695 0.625000 O\n0.952576 0.952576 0.375000 O\n0.054381 0.444810 0.880600 O\n0.047424 0.047424 0.875000 O\n0.047424 0.952576 0.625000 O\n0.249563 0.235944 0.071717 O\n0.235944 0.249563 0.678283 O\n0.249563 0.764056 0.428283 O\n0.448485 0.448485 0.875000 O\n0.444810 0.054381 0.869400 O\n0.444810 0.945619 0.630600 O\n0.551515 0.551515 0.375000 O\n0.555190 0.054381 0.130600 O\n0.551515 0.448485 0.125000 O\n0.750437 0.764056 0.571717 O\n0.739305 0.739305 0.875000 O\n0.764056 0.249563 0.321717 O\n0.764056 0.750437 0.178283 O\n0.750437 0.235944 0.928283 O\n0.945619 0.555190 0.380600 O\n0.945619 0.444810 0.119400 O\n0.952576 0.047424 0.125000 O\n0.054381 0.555190 0.619400 O\n0.260695 0.260695 0.375000 O\n0.235944 0.750437 0.821717 O\n0.448485 0.551515 0.625000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.29850644031926,
"density_atomic": 0.07751331494361217,
"volume": 567.6444109248615,
"volume_molar": 7.769169418674541,
"formula_full": "Nd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -331.55920003,
"energy_per_atom": -7.535436364318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.32320003,
"band_gap": 2.5106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.096000Z",
"spacegroup": 91
},
{
"id": "mp-571167",
"created_at": "2022-09-04T14:40:16.017082Z",
"structure_string": "Nd12 Ni12 Sb36\n1.0\n6.268615 0.000000 0.000000\n0.000000 12.606106 0.000000\n0.000000 0.000000 18.534855\nNd Ni Sb\n12 12 36\ndirect\n0.440346 0.694323 0.750000 Nd\n0.972431 0.700496 0.916393 Nd\n0.527569 0.700496 0.083607 Nd\n0.527569 0.700496 0.416393 Nd\n0.472431 0.299504 0.583607 Nd\n0.472431 0.299504 0.916393 Nd\n0.559654 0.305677 0.250000 Nd\n0.059654 0.694323 0.250000 Nd\n0.940346 0.305677 0.750000 Nd\n0.027569 0.299504 0.416393 Nd\n0.972431 0.700496 0.583607 Nd\n0.027569 0.299504 0.083607 Nd\n0.750000 0.103470 0.000000 Ni\n0.250000 0.896530 0.500000 Ni\n0.750000 0.103470 0.500000 Ni\n0.250000 0.896530 0.000000 Ni\n0.326653 0.100192 0.175937 Ni\n0.673347 0.899808 0.824063 Ni\n0.173347 0.100192 0.675937 Ni\n0.326653 0.100192 0.324063 Ni\n0.826653 0.899808 0.324063 Ni\n0.173347 0.100192 0.824063 Ni\n0.673347 0.899808 0.675937 Ni\n0.826653 0.899808 0.175937 Ni\n0.040972 0.025863 0.086732 Sb\n0.795617 0.503694 0.166008 Sb\n0.684307 0.057314 0.250000 Sb\n0.750000 0.496343 0.000000 Sb\n0.944869 0.777299 0.750000 Sb\n0.295617 0.496306 0.166008 Sb\n0.250000 0.503657 0.000000 Sb\n0.204383 0.496306 0.833992 Sb\n0.704383 0.503694 0.666008 Sb\n0.795617 0.503694 0.333992 Sb\n0.055131 0.222701 0.250000 Sb\n0.540972 0.974137 0.086732 Sb\n0.973650 0.226485 0.584141 Sb\n0.959028 0.974137 0.586732 Sb\n0.473650 0.773515 0.915859 Sb\n0.526350 0.226485 0.084141 Sb\n0.973650 0.226485 0.915859 Sb\n0.459028 0.025863 0.586732 Sb\n0.540972 0.974137 0.413268 Sb\n0.444869 0.222701 0.750000 Sb\n0.026350 0.773515 0.415859 Sb\n0.555131 0.777299 0.250000 Sb\n0.815693 0.057314 0.750000 Sb\n0.040972 0.025863 0.413268 Sb\n0.526350 0.226485 0.415859 Sb\n0.250000 0.503657 0.500000 Sb\n0.750000 0.496343 0.500000 Sb\n0.459028 0.025863 0.913268 Sb\n0.473650 0.773515 0.584141 Sb\n0.204383 0.496306 0.666008 Sb\n0.315693 0.942686 0.750000 Sb\n0.704383 0.503694 0.833992 Sb\n0.295617 0.496306 0.333992 Sb\n0.026350 0.773515 0.084141 Sb\n0.959028 0.974137 0.913268 Sb\n0.184307 0.942686 0.250000 Sb\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sb"
],
"chemical_system": "Nd-Ni-Sb",
"density": 7.730393448114246,
"density_atomic": 0.04096467421581115,
"volume": 1464.676606090078,
"volume_molar": 14.700814482922539,
"formula_full": "Nd12 Ni12 Sb36",
"formula_reduced": "NdNiSb3",
"formula_anonymous": "ABC3",
"energy": -319.24148781,
"energy_per_atom": -5.3206914635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.32948781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.810000Z",
"spacegroup": 57
},
{
"id": "mp-1078969",
"created_at": "2022-09-04T14:48:19.146792Z",
"structure_string": "Ba8 Nb4 V4 O24\n1.0\n8.249945 0.004188 -0.011531\n4.115041 -8.171927 4.120480\n0.011564 0.003592 -8.245345\nBa Nb V O\n8 4 4 24\ndirect\n0.376093 0.749534 0.124283 Ba\n0.125831 0.249513 0.875571 Ba\n0.874557 0.749566 0.625439 Ba\n0.624636 0.249623 0.374101 Ba\n0.625555 0.250466 0.874271 Ba\n0.373856 0.750507 0.624335 Ba\n0.123794 0.250450 0.376021 Ba\n0.875647 0.750398 0.126016 Ba\n0.000005 0.999989 0.499999 Nb\n0.749986 0.500016 0.250007 Nb\n0.500005 0.999993 0.999994 Nb\n0.250001 0.500000 0.750006 Nb\n0.500021 0.999957 0.499972 V\n0.250173 0.499659 0.249819 V\n0.749994 0.500017 0.750007 V\n0.999941 0.000112 0.000053 V\n0.000459 0.999827 0.252826 O\n0.750377 0.500151 0.004239 O\n0.500278 0.000134 0.752854 O\n0.249445 0.499776 0.504064 O\n0.875112 0.249798 0.624940 O\n0.625139 0.749827 0.374956 O\n0.375122 0.249698 0.124839 O\n0.125261 0.749620 0.874844 O\n0.754636 0.000027 0.500383 O\n0.503316 0.499913 0.249261 O\n0.254528 0.999861 0.000304 O\n0.003161 0.500036 0.750456 O\n0.999666 0.999949 0.747078 O\n0.749379 0.500321 0.495985 O\n0.499583 0.000174 0.247295 O\n0.250802 0.499734 0.995693 O\n0.124995 0.750073 0.375043 O\n0.874771 0.250322 0.125100 O\n0.624741 0.750466 0.875193 O\n0.374816 0.250255 0.625094 O\n0.245299 0.000116 0.499692 O\n0.996776 0.499893 0.250648 O\n0.745518 0.000016 0.999631 O\n0.496728 0.500214 0.749686 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"V",
"O"
],
"chemical_system": "Ba-Nb-O-V",
"density": 6.147433808495763,
"density_atomic": 0.07195497664314433,
"volume": 555.9031753755852,
"volume_molar": 8.36931792760685,
"formula_full": "Ba8 Nb4 V4 O24",
"formula_reduced": "Ba2NbVO6",
"formula_anonymous": "ABC2D6",
"energy": -335.620177,
"energy_per_atom": -8.390504425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.332177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.235000Z",
"spacegroup": 225
},
{
"id": "mp-769470",
"created_at": "2022-09-04T14:47:03.752534Z",
"structure_string": "Li11 Fe1 W7 O28\n1.0\n6.033317 6.053571 0.000000\n-6.033317 6.053571 0.000000\n0.000000 0.091397 8.301633\nLi Fe W O\n11 1 7 28\ndirect\n0.348295 0.643204 0.899655 Li\n0.643204 0.348295 0.899655 Li\n0.088732 0.648523 0.646135 Li\n0.348151 0.911145 0.642895 Li\n0.648523 0.088732 0.646135 Li\n0.911145 0.348151 0.642895 Li\n0.092966 0.349633 0.357657 Li\n0.349633 0.092966 0.357657 Li\n0.649235 0.905831 0.360403 Li\n0.905831 0.649235 0.360403 Li\n0.351829 0.351829 0.094219 Li\n0.630205 0.630205 0.122172 Fe\n0.992371 0.500480 0.000435 W\n0.500480 0.992371 0.000435 W\n0.354958 0.354958 0.638818 W\n0.644437 0.644437 0.652857 W\n0.998942 0.998942 0.499419 W\n0.357000 0.647102 0.363291 W\n0.647102 0.357000 0.363291 W\n0.387683 0.387683 0.852593 O\n0.621848 0.621848 0.871974 O\n0.118265 0.621184 0.877701 O\n0.621184 0.118265 0.877701 O\n0.375027 0.878389 0.875226 O\n0.878389 0.375027 0.875226 O\n0.121967 0.874253 0.622984 O\n0.874253 0.121967 0.622984 O\n0.398048 0.612013 0.605417 O\n0.612013 0.398048 0.605417 O\n0.146468 0.385131 0.615039 O\n0.385131 0.146468 0.615039 O\n0.618491 0.851593 0.617746 O\n0.851593 0.618491 0.617746 O\n0.148220 0.619633 0.372679 O\n0.619633 0.148220 0.372679 O\n0.383557 0.855621 0.384225 O\n0.855621 0.383557 0.384225 O\n0.395308 0.395308 0.388955 O\n0.614672 0.614672 0.370304 O\n0.123059 0.123059 0.375802 O\n0.877192 0.877192 0.374810 O\n0.119915 0.384228 0.125262 O\n0.384228 0.119915 0.125262 O\n0.623589 0.856007 0.121366 O\n0.856007 0.623589 0.121366 O\n0.403874 0.621723 0.140924 O\n0.621723 0.403874 0.140924 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 5.112647792223648,
"density_atomic": 0.07750621831222933,
"volume": 606.4029573816027,
"volume_molar": 7.769880780068707,
"formula_full": "Li11 Fe1 W7 O28",
"formula_reduced": "Li11Fe(WO4)7",
"formula_anonymous": "AB7C11D28",
"energy": -364.89788922,
"energy_per_atom": -7.763784877021277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.33988922,
"band_gap": 2.8156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.019164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.477000Z",
"spacegroup": 8
},
{
"id": "mp-1205055",
"created_at": "2022-09-04T14:39:32.298807Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O16\n1.0\n6.436469 0.000000 0.000000\n2.662657 12.818361 0.000000\n2.166390 4.771635 16.417870\nTe C S N Cl O\n2 8 8 16 4 16\ndirect\n0.167736 0.810302 0.260739 Te\n0.832264 0.189698 0.739261 Te\n0.060731 0.980494 0.385503 C\n0.939269 0.019506 0.614497 C\n0.744475 0.584287 0.356921 C\n0.255525 0.415713 0.643079 C\n0.564976 0.693677 0.098129 C\n0.435024 0.306323 0.901871 C\n0.840316 0.062057 0.099047 C\n0.159684 0.937943 0.900953 C\n0.360248 0.957716 0.270694 S\n0.639752 0.042284 0.729306 S\n0.380249 0.522054 0.378626 S\n0.619751 0.477946 0.621374 S\n0.169693 0.709742 0.161943 S\n0.830307 0.290258 0.838057 S\n0.205654 0.106706 0.096320 S\n0.794346 0.893294 0.903680 S\n0.886726 0.981731 0.417433 N\n0.113274 0.018269 0.582567 N\n0.256561 0.978221 0.353922 N\n0.743439 0.021779 0.646078 N\n0.914920 0.594949 0.325177 N\n0.085080 0.405051 0.674823 N\n0.556320 0.577148 0.395681 N\n0.443680 0.422852 0.604319 N\n0.745371 0.704188 0.087080 N\n0.254629 0.295812 0.912920 N\n0.368744 0.681156 0.104905 N\n0.631256 0.318844 0.895095 N\n0.955994 0.134926 0.096854 N\n0.044006 0.865074 0.903146 N\n0.723389 0.002195 0.101992 N\n0.276611 0.997805 0.898008 N\n0.568844 0.767615 0.554127 Cl\n0.431156 0.232385 0.445873 Cl\n0.088477 0.379128 0.159377 Cl\n0.911523 0.620872 0.840623 Cl\n0.758255 0.712501 0.514121 O\n0.241745 0.287499 0.485879 O\n0.571463 0.531248 0.686125 O\n0.428537 0.468752 0.313875 O\n0.611611 0.859031 0.578531 O\n0.388389 0.140969 0.421469 O\n0.379440 0.794455 0.506452 O\n0.620560 0.205545 0.493548 O\n0.866222 0.377150 0.191642 O\n0.133778 0.622850 0.808358 O\n0.121693 0.482450 0.100146 O\n0.878307 0.517550 0.899854 O\n0.292054 0.201023 0.096818 O\n0.707946 0.798977 0.903182 O\n0.242359 0.338194 0.222363 O\n0.757641 0.661806 0.777637 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Te",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S-Te",
"density": 1.5074976573522931,
"density_atomic": 0.03986545884107837,
"volume": 1354.5560886497822,
"volume_molar": 15.106161913266716,
"formula_full": "Te2 C8 S8 N16 Cl4 O16",
"formula_reduced": "TeC4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8",
"energy": -329.10938768999995,
"energy_per_atom": -6.094618290555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.34138769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8614451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.796000Z",
"spacegroup": 2
},
{
"id": "mp-778474",
"created_at": "2022-09-04T14:39:28.585070Z",
"structure_string": "Li12 Co4 B8 O24\n1.0\n8.857704 0.000000 0.000000\n0.000000 5.169210 0.000000\n0.000000 4.992668 9.786398\nLi Co B O\n12 4 8 24\ndirect\n0.977380 0.505553 0.332405 Li\n0.660801 0.450124 0.382178 Li\n0.989534 0.924584 0.899237 Li\n0.160801 0.549876 0.117822 Li\n0.489534 0.075416 0.600763 Li\n0.477380 0.494447 0.167595 Li\n0.522620 0.505553 0.832405 Li\n0.510466 0.924584 0.399237 Li\n0.839199 0.450124 0.882178 Li\n0.010466 0.075416 0.100763 Li\n0.339199 0.549876 0.617822 Li\n0.022620 0.494447 0.667595 Li\n0.333187 0.970976 0.876223 Co\n0.833187 0.029024 0.623777 Co\n0.166813 0.970976 0.376223 Co\n0.666813 0.029024 0.123777 Co\n0.323833 0.454527 0.379289 B\n0.664661 0.966177 0.870518 B\n0.823833 0.545473 0.120711 B\n0.164661 0.033823 0.629482 B\n0.835339 0.966177 0.370518 B\n0.176167 0.454527 0.879289 B\n0.335339 0.033823 0.129482 B\n0.676167 0.545473 0.620711 B\n0.329650 0.824217 0.084321 O\n0.670583 0.305853 0.595051 O\n0.953776 0.692424 0.119145 O\n0.024539 0.151991 0.638229 O\n0.291733 0.134688 0.666989 O\n0.685070 0.633960 0.149147 O\n0.185070 0.366040 0.350853 O\n0.791733 0.865312 0.833011 O\n0.524539 0.848009 0.861771 O\n0.453776 0.307576 0.380855 O\n0.829650 0.175783 0.415679 O\n0.170583 0.694147 0.904949 O\n0.829417 0.305853 0.095051 O\n0.170350 0.824217 0.584321 O\n0.546224 0.692424 0.619145 O\n0.475461 0.151991 0.138229 O\n0.208267 0.134688 0.166989 O\n0.814930 0.633960 0.649147 O\n0.314930 0.366040 0.850853 O\n0.708267 0.865312 0.333011 O\n0.975461 0.848009 0.361771 O\n0.046224 0.307576 0.880855 O\n0.329417 0.694147 0.404949 O\n0.670350 0.175783 0.915679 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 2.9257157362970294,
"density_atomic": 0.10712060684699486,
"volume": 448.0930552284916,
"volume_molar": 5.62183219200923,
"formula_full": "Li12 Co4 B8 O24",
"formula_reduced": "Li3Co(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -335.38915180000004,
"energy_per_atom": -6.987273995833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.3491518,
"band_gap": 0.8825000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.909000Z",
"spacegroup": 14
},
{
"id": "mp-555802",
"created_at": "2022-09-04T14:44:20.002475Z",
"structure_string": "Zn6 Fe4 Se12 O36\n1.0\n8.530044 0.000000 0.000000\n0.000000 7.808259 0.000000\n0.000000 1.455700 12.638846\nZn Fe Se O\n6 4 12 36\ndirect\n0.398401 0.383923 0.377017 Zn\n0.601599 0.616077 0.622983 Zn\n0.500000 0.000000 0.500000 Zn\n0.101599 0.883923 0.377017 Zn\n0.000000 0.500000 0.500000 Zn\n0.898401 0.116077 0.622983 Zn\n0.495042 0.357953 0.828758 Fe\n0.004958 0.857953 0.828758 Fe\n0.504958 0.642047 0.171242 Fe\n0.995042 0.142047 0.171242 Fe\n0.599926 0.941243 0.778767 Se\n0.820598 0.183600 0.395375 Se\n0.679402 0.683600 0.395375 Se\n0.804147 0.866221 0.045225 Se\n0.179402 0.816400 0.604625 Se\n0.695853 0.366221 0.045225 Se\n0.900074 0.441243 0.778767 Se\n0.195853 0.133779 0.954775 Se\n0.400074 0.058757 0.221233 Se\n0.099926 0.558757 0.221233 Se\n0.304147 0.633779 0.954775 Se\n0.320598 0.316400 0.604625 Se\n0.479442 0.857056 0.247357 O\n0.199272 0.017132 0.247865 O\n0.528395 0.740855 0.476041 O\n0.042163 0.641946 0.336294 O\n0.390320 0.753704 0.047385 O\n0.028395 0.759145 0.523959 O\n0.228486 0.800773 0.868226 O\n0.728486 0.699227 0.131774 O\n0.109680 0.253704 0.047385 O\n0.030705 0.085041 0.884423 O\n0.979442 0.642944 0.752643 O\n0.020558 0.357056 0.247357 O\n0.239479 0.454409 0.500989 O\n0.912633 0.034095 0.323265 O\n0.457837 0.141946 0.336294 O\n0.699272 0.482868 0.752135 O\n0.469295 0.585041 0.884423 O\n0.412633 0.465905 0.676735 O\n0.542163 0.858054 0.663706 O\n0.471605 0.259145 0.523959 O\n0.890320 0.746296 0.952615 O\n0.771514 0.199227 0.131774 O\n0.087367 0.965905 0.676735 O\n0.587367 0.534095 0.323265 O\n0.971605 0.240855 0.476041 O\n0.260521 0.954409 0.500989 O\n0.300728 0.517132 0.247865 O\n0.957837 0.358054 0.663706 O\n0.520558 0.142944 0.752643 O\n0.271514 0.300773 0.868226 O\n0.609680 0.246296 0.952615 O\n0.800728 0.982868 0.752135 O\n0.739479 0.045591 0.499011 O\n0.969295 0.914959 0.115577 O\n0.760521 0.545591 0.499011 O\n0.530705 0.414959 0.115577 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Se-Zn",
"density": 4.220019541783321,
"density_atomic": 0.06889934441989612,
"volume": 841.8077194831957,
"volume_molar": 8.740490654452412,
"formula_full": "Zn6 Fe4 Se12 O36",
"formula_reduced": "Zn3Fe2(SeO3)6",
"formula_anonymous": "A2B3C6D18",
"energy": -346.11840613000004,
"energy_per_atom": -5.967558726379311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.36240613,
"band_gap": 2.4708,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0013015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.553000Z",
"spacegroup": 14
},
{
"id": "mp-26397",
"created_at": "2022-09-04T14:40:32.946255Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.297331 0.000000 0.000000\n0.000000 6.899080 0.000000\n0.000000 3.212384 8.719697\nLi Mn P O\n4 4 8 28\ndirect\n0.432397 0.205728 0.918160 Li\n0.932397 0.794272 0.581840 Li\n0.067603 0.205728 0.418160 Li\n0.567603 0.794272 0.081840 Li\n0.066886 0.298923 0.823412 Mn\n0.566886 0.701077 0.676588 Mn\n0.433114 0.298923 0.323412 Mn\n0.933114 0.701077 0.176588 Mn\n0.723763 0.459198 0.472324 P\n0.223763 0.540802 0.027676 P\n0.736022 0.062067 0.759090 P\n0.236022 0.937933 0.740910 P\n0.276237 0.540802 0.527676 P\n0.776237 0.459198 0.972324 P\n0.263978 0.937933 0.240910 P\n0.763978 0.062067 0.259090 P\n0.581615 0.486442 0.359098 O\n0.885091 0.461605 0.393760 O\n0.775422 0.625284 0.049861 O\n0.275422 0.374716 0.450139 O\n0.418385 0.513558 0.640902 O\n0.114909 0.538395 0.606240 O\n0.224578 0.374716 0.950139 O\n0.724578 0.625284 0.549861 O\n0.614909 0.461605 0.893760 O\n0.918385 0.486442 0.859098 O\n0.314543 0.757213 0.398854 O\n0.757890 0.869577 0.207430 O\n0.093250 0.888020 0.199619 O\n0.387972 0.956833 0.119951 O\n0.185457 0.757213 0.898854 O\n0.742110 0.869577 0.707430 O\n0.887972 0.043167 0.380049 O\n0.406750 0.888020 0.699619 O\n0.593250 0.111980 0.300381 O\n0.112028 0.956833 0.619951 O\n0.257890 0.130423 0.292570 O\n0.814543 0.242787 0.101146 O\n0.612028 0.043167 0.880049 O\n0.906750 0.111980 0.800381 O\n0.242110 0.130423 0.792570 O\n0.685457 0.242787 0.601146 O\n0.081615 0.513558 0.140902 O\n0.385091 0.538395 0.106240 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.138073390700407,
"density_atomic": 0.08814987202758931,
"volume": 499.1499021828279,
"volume_molar": 6.831706752920955,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.27045356,
"energy_per_atom": -7.687964853636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.36245356,
"band_gap": 0.9828,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0004377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.783000Z",
"spacegroup": 14
},
{
"id": "mp-776395",
"created_at": "2022-09-04T14:42:12.598629Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.189463 0.000000 0.000000\n0.000000 7.124617 0.000000\n0.000000 3.621180 9.019042\nLi Mn P O\n4 4 8 28\ndirect\n0.628159 0.218065 0.867438 Li\n0.827734 0.594512 0.507253 Li\n0.371841 0.218065 0.367438 Li\n0.172266 0.594512 0.007253 Li\n0.751488 0.503418 0.000752 Mn\n0.752039 0.012303 0.500772 Mn\n0.247961 0.012303 0.000772 Mn\n0.248512 0.503418 0.500752 Mn\n0.992610 0.344985 0.795016 P\n0.499812 0.654049 0.699854 P\n0.077006 0.923991 0.317013 P\n0.570583 0.072709 0.185172 P\n0.922994 0.923991 0.817013 P\n0.429417 0.072709 0.685172 P\n0.007390 0.344985 0.295016 P\n0.500188 0.654049 0.199854 P\n0.144212 0.282145 0.892765 O\n0.022580 0.447145 0.629035 O\n0.383050 0.521982 0.652657 O\n0.877420 0.480253 0.840665 O\n0.608534 0.845999 0.194322 O\n0.545528 0.528792 0.858742 O\n0.214762 0.799210 0.414250 O\n0.081090 0.943988 0.153944 O\n0.646465 0.731205 0.592968 O\n0.905204 0.866765 0.379797 O\n0.396585 0.128204 0.131796 O\n0.391466 0.845999 0.694322 O\n0.582282 0.075783 0.343372 O\n0.700497 0.198139 0.075398 O\n0.785238 0.799210 0.914250 O\n0.918910 0.943988 0.653944 O\n0.120451 0.146447 0.321099 O\n0.094796 0.866765 0.879797 O\n0.603415 0.128204 0.631796 O\n0.855788 0.282145 0.392765 O\n0.417718 0.075783 0.843372 O\n0.299503 0.198139 0.575398 O\n0.977420 0.447145 0.129035 O\n0.879549 0.146447 0.821099 O\n0.616950 0.521982 0.152657 O\n0.122580 0.480253 0.340665 O\n0.454472 0.528792 0.358742 O\n0.353535 0.731205 0.092968 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.976574311304376,
"density_atomic": 0.0836132913269843,
"volume": 526.2321253200088,
"volume_molar": 7.202372570706938,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.27474424,
"energy_per_atom": -7.688062369090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.36674424,
"band_gap": 0.7309999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0019339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.163000Z",
"spacegroup": 7
},
{
"id": "mp-766625",
"created_at": "2022-09-04T14:42:23.857301Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.258050 0.000000 0.000000\n-2.538000 4.627340 0.000000\n-0.225492 -0.568423 20.113336\nLi Fe B O\n4 8 8 24\ndirect\n0.646718 0.669628 0.077121 Li\n0.665310 0.642235 0.826802 Li\n0.350182 0.345395 0.210580 Li\n0.347511 0.351895 0.455560 Li\n0.015201 0.675629 0.191844 Fe\n0.007934 0.674934 0.689314 Fe\n0.314736 0.006184 0.063166 Fe\n0.320891 0.986405 0.564590 Fe\n0.676318 0.990360 0.438104 Fe\n0.678571 0.024244 0.938155 Fe\n0.979759 0.331894 0.320689 Fe\n0.008996 0.316991 0.811731 Fe\n0.997277 0.342060 0.066375 B\n0.991539 0.331681 0.564323 B\n0.668746 0.007136 0.186943 B\n0.664451 0.006802 0.688712 B\n0.341639 0.005296 0.309993 B\n0.338607 0.993578 0.815039 B\n0.000076 0.657414 0.441434 B\n0.013464 0.674331 0.936866 B\n0.910631 0.266963 0.203948 O\n0.879462 0.276898 0.710540 O\n0.747831 0.092602 0.043075 O\n0.972770 0.586925 0.086804 O\n0.720064 0.114888 0.545016 O\n0.018989 0.595990 0.587802 O\n0.404798 0.001332 0.170872 O\n0.738306 0.649848 0.440770 O\n0.397374 0.980177 0.667047 O\n0.789628 0.733525 0.928652 O\n0.686265 0.753846 0.180977 O\n0.711962 0.776733 0.691039 O\n0.305665 0.240100 0.301724 O\n0.349035 0.254972 0.816849 O\n0.260132 0.349770 0.070376 O\n0.586010 0.013797 0.336661 O\n0.230177 0.294099 0.557915 O\n0.581919 0.969474 0.836704 O\n0.029012 0.415181 0.422928 O\n0.975304 0.404611 0.918507 O\n0.253149 0.907550 0.463998 O\n0.280541 0.881433 0.962608 O\n0.118671 0.731414 0.284849 O\n0.091528 0.740924 0.792244 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.206561483879472,
"density_atomic": 0.08991092074734959,
"volume": 489.3732555986203,
"volume_molar": 6.697896884987157,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.91815502000003,
"energy_per_atom": -7.884503523181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.38215502,
"band_gap": 0.2789999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9996772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.336000Z",
"spacegroup": 1
}
]
}