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=id&page=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10410",
"results": [
{
"id": "mp-756558",
"created_at": "2022-09-04T14:47:11.211135Z",
"structure_string": "Li4 Cr3 Cu1 O8\n1.0\n10.250505 -0.022968 -0.013738\n8.555621 5.645771 -0.013740\n13.680953 4.090438 2.502749\nLi Cr Cu O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.999992 0.499991 0.000012 Cr\n0.500002 0.000004 0.999996 Cr\n0.500001 0.500002 0.999998 Cr\n0.000003 0.000001 0.999998 Cu\n0.999996 0.999996 0.257976 O\n0.000043 0.495783 0.261091 O\n0.495784 0.000044 0.261091 O\n0.000004 0.000005 0.742024 O\n0.504116 0.504117 0.252849 O\n0.999957 0.504217 0.738908 O\n0.504216 0.999956 0.738908 O\n0.495885 0.495884 0.747150 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.254095407599696,
"density_atomic": 0.1092212313184779,
"volume": 146.4916647327079,
"volume_molar": 5.513708907419343,
"formula_full": "Li4 Cr3 Cu1 O8",
"formula_reduced": "Li4Cr3CuO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.38737018,
"energy_per_atom": -7.14921063625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.89437018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2008583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.354000Z",
"spacegroup": 166
},
{
"id": "mp-756559",
"created_at": "2022-09-04T14:40:29.568346Z",
"structure_string": "Li4 Mn1 V3 O12\n1.0\n4.914147 -0.031988 0.000000\n-0.031164 4.927183 0.000000\n0.000000 0.000000 8.319502\nLi Mn V O\n4 1 3 12\ndirect\n0.000000 0.000000 0.696364 Li\n0.000000 0.500000 0.811692 Li\n0.500000 0.000000 0.313550 Li\n0.500000 0.500000 0.188572 Li\n0.000000 0.000000 0.098007 Mn\n0.000000 0.500000 0.400321 V\n0.500000 0.000000 0.894449 V\n0.500000 0.500000 0.587478 V\n0.140918 0.259145 0.264191 O\n0.179736 0.309274 0.590546 O\n0.178595 0.200240 0.932639 O\n0.325834 0.705007 0.432460 O\n0.338737 0.821420 0.093110 O\n0.360397 0.751475 0.762378 O\n0.639603 0.248525 0.762378 O\n0.661263 0.178581 0.093110 O\n0.674166 0.294993 0.432460 O\n0.821405 0.799760 0.932639 O\n0.820264 0.690726 0.590546 O\n0.859082 0.740855 0.264191 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.524346358367922,
"density_atomic": 0.09928958823802292,
"volume": 201.4309894412575,
"volume_molar": 6.0652288592066315,
"formula_full": "Li4 Mn1 V3 O12",
"formula_reduced": "Li4MnV3O12",
"formula_anonymous": "AB3C4D12",
"energy": -147.39852627,
"energy_per_atom": -7.3699263135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.38652627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.875000Z",
"spacegroup": 3
},
{
"id": "mp-756560",
"created_at": "2022-09-04T14:44:30.736989Z",
"structure_string": "Li4 Ti6 O14\n1.0\n2.469341 5.144119 0.000000\n-2.469341 5.144119 0.000000\n0.000000 0.358209 10.565176\nLi Ti O\n4 6 14\ndirect\n0.472708 0.824967 0.316661 Li\n0.824967 0.472708 0.816661 Li\n0.175033 0.527292 0.183339 Li\n0.527292 0.175033 0.683339 Li\n0.000000 0.500000 0.500000 Ti\n0.881691 0.237745 0.103841 Ti\n0.762255 0.118309 0.396159 Ti\n0.237745 0.881691 0.603841 Ti\n0.118309 0.762255 0.896159 Ti\n0.500000 0.000000 0.000000 Ti\n0.884451 0.753097 0.337901 O\n0.753097 0.884451 0.837901 O\n0.077316 0.133933 0.427403 O\n0.671067 0.593863 0.017672 O\n0.133933 0.077316 0.927403 O\n0.626611 0.373389 0.250000 O\n0.593863 0.671067 0.517672 O\n0.406137 0.328933 0.482328 O\n0.373389 0.626611 0.750000 O\n0.866067 0.922684 0.072597 O\n0.328933 0.406137 0.982328 O\n0.922684 0.866067 0.572597 O\n0.246903 0.115549 0.162099 O\n0.115549 0.246903 0.662099 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.334301686486299,
"density_atomic": 0.08941542310236639,
"volume": 268.41007029093663,
"volume_molar": 6.735013436222977,
"formula_full": "Li4 Ti6 O14",
"formula_reduced": "Li2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -200.89258434,
"energy_per_atom": -8.3705243475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.27458434,
"band_gap": 2.2641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.587000Z",
"spacegroup": 15
},
{
"id": "mp-756561",
"created_at": "2022-09-04T14:42:10.755927Z",
"structure_string": "K2 Li8 Fe2 O10\n1.0\n5.681467 0.000000 0.000000\n-2.783246 -5.136014 0.000000\n-1.555882 0.699590 -7.865166\nK Li Fe O\n2 8 2 10\ndirect\n0.387126 0.232949 0.579772 K\n0.612874 0.767051 0.420228 K\n0.384216 0.593179 0.898149 Li\n0.340754 0.004086 0.878499 Li\n0.906486 0.596380 0.882264 Li\n0.116731 0.682728 0.602072 Li\n0.883269 0.317272 0.397928 Li\n0.093514 0.403620 0.117736 Li\n0.659246 0.995914 0.121501 Li\n0.615784 0.406821 0.101851 Li\n0.858218 0.057947 0.817650 Fe\n0.141782 0.942053 0.182350 Fe\n0.217350 0.228035 0.973972 O\n0.739688 0.241840 0.945591 O\n0.487745 0.832922 0.720936 O\n0.970559 0.852416 0.715996 O\n0.952976 0.314951 0.658976 O\n0.047024 0.685049 0.341024 O\n0.029441 0.147584 0.284004 O\n0.512255 0.167078 0.279064 O\n0.260312 0.758160 0.054409 O\n0.782650 0.771965 0.026028 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.9332391585133792,
"density_atomic": 0.09585794189643512,
"volume": 229.50628361882409,
"volume_molar": 6.282359751168367,
"formula_full": "K2 Li8 Fe2 O10",
"formula_reduced": "KLi4FeO5",
"formula_anonymous": "ABC4D5",
"energy": -123.04543817,
"energy_per_atom": -5.5929744622727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.66343817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2142337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.669000Z",
"spacegroup": 2
},
{
"id": "mp-756562",
"created_at": "2022-09-04T14:43:36.006387Z",
"structure_string": "Mn3 Fe1 O8\n1.0\n5.149870 -2.910901 0.000000\n5.149870 2.910901 0.000000\n3.504519 0.000000 4.765801\nMn Fe O\n3 1 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.266022 0.266022 0.266022 O\n0.706140 0.260588 0.260588 O\n0.260588 0.260588 0.706140 O\n0.260588 0.706140 0.260588 O\n0.739412 0.293860 0.739412 O\n0.739412 0.739412 0.293860 O\n0.293860 0.739412 0.739412 O\n0.733978 0.733978 0.733978 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.051861254919745,
"density_atomic": 0.08398305040624045,
"volume": 142.88597451454714,
"volume_molar": 7.170662092969797,
"formula_full": "Mn3 Fe1 O8",
"formula_reduced": "Mn3FeO8",
"formula_anonymous": "AB3C8",
"energy": -94.93657535,
"energy_per_atom": -7.911381279166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.18057535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9990782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.435000Z",
"spacegroup": 166
},
{
"id": "mp-756564",
"created_at": "2022-09-04T14:45:21.789509Z",
"structure_string": "Ba2 Y2 Cl10\n1.0\n9.680823 2.790085 0.000000\n-9.680823 2.790085 0.000000\n0.000000 0.381520 6.869880\nBa Y Cl\n2 2 10\ndirect\n0.328318 0.671682 0.750000 Ba\n0.671682 0.328318 0.250000 Ba\n0.076232 0.923768 0.750000 Y\n0.923768 0.076232 0.250000 Y\n0.727284 0.790498 0.595389 Cl\n0.790498 0.727284 0.095389 Cl\n0.805496 0.179710 0.999858 Cl\n0.626717 0.373283 0.750000 Cl\n0.820290 0.194504 0.500142 Cl\n0.179710 0.805496 0.499858 Cl\n0.373283 0.626717 0.250000 Cl\n0.194504 0.820290 0.000142 Cl\n0.209502 0.272716 0.904611 Cl\n0.272716 0.209502 0.404611 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.610866709993428,
"density_atomic": 0.037724124974854834,
"volume": 371.1153011324121,
"volume_molar": 15.96363272577981,
"formula_full": "Ba2 Y2 Cl10",
"formula_reduced": "BaYCl5",
"formula_anonymous": "ABC5",
"energy": -74.5081351,
"energy_per_atom": -5.32200965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.3681351,
"band_gap": 3.8317,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.988000Z",
"spacegroup": 15
},
{
"id": "mp-756565",
"created_at": "2022-09-04T14:47:18.389184Z",
"structure_string": "Li2 Ti7 O15\n1.0\n1.494780 9.122142 0.000000\n-1.494780 9.122142 0.000000\n0.000000 1.451700 9.443210\nLi Ti O\n2 7 15\ndirect\n0.841097 0.841097 0.723544 Li\n0.158903 0.158903 0.276456 Li\n0.810617 0.810617 0.398977 Ti\n0.682223 0.682223 0.948860 Ti\n0.496152 0.496152 0.660596 Ti\n0.503848 0.503848 0.339404 Ti\n0.000000 0.000000 0.000000 Ti\n0.317777 0.317777 0.051140 Ti\n0.189383 0.189383 0.601023 Ti\n0.987411 0.987411 0.210998 O\n0.799405 0.799405 0.924737 O\n0.812551 0.812551 0.184211 O\n0.769406 0.769406 0.597130 O\n0.625330 0.625330 0.607519 O\n0.573201 0.573201 0.991739 O\n0.597883 0.597883 0.302464 O\n0.000000 0.000000 0.500000 O\n0.402117 0.402117 0.697536 O\n0.426799 0.426799 0.008261 O\n0.374670 0.374670 0.392481 O\n0.230594 0.230594 0.402870 O\n0.187449 0.187449 0.815789 O\n0.200595 0.200595 0.075263 O\n0.012589 0.012589 0.789002 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7975008007191073,
"density_atomic": 0.09319390106073429,
"volume": 257.52758202877726,
"volume_molar": 6.4619472856655955,
"formula_full": "Li2 Ti7 O15",
"formula_reduced": "Li2Ti7O15",
"formula_anonymous": "A2B7C15",
"energy": -212.45197412,
"energy_per_atom": -8.852165588333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.14697412,
"band_gap": 1.2216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.443000Z",
"spacegroup": 12
},
{
"id": "mp-756566",
"created_at": "2022-09-04T14:42:44.273281Z",
"structure_string": "Li4 V3 Co3 Te2 O16\n1.0\n2.875985 5.190786 0.000000\n-2.875985 5.190786 0.000000\n0.000000 0.098021 10.369707\nLi V Co Te O\n4 3 3 2 16\ndirect\n0.337596 0.337596 0.904655 Li\n0.002954 0.002954 0.992908 Li\n0.006906 0.006906 0.486650 Li\n0.660454 0.660454 0.403186 Li\n0.180612 0.180612 0.234231 V\n0.838746 0.361478 0.721561 V\n0.361478 0.838746 0.721561 V\n0.636441 0.187072 0.215461 Co\n0.187072 0.636441 0.215461 Co\n0.824000 0.824000 0.707680 Co\n0.348440 0.348440 0.499553 Te\n0.672286 0.672286 0.016013 Te\n0.680474 0.170581 0.596966 O\n0.481369 0.481369 0.352096 O\n0.311737 0.311737 0.102502 O\n0.014028 0.014028 0.297573 O\n0.005754 0.005754 0.802045 O\n0.170581 0.680474 0.596966 O\n0.472578 0.015800 0.329379 O\n0.015800 0.472578 0.329379 O\n0.838728 0.838728 0.103894 O\n0.150718 0.150718 0.609871 O\n0.988140 0.486853 0.818639 O\n0.486853 0.988140 0.818639 O\n0.653393 0.653393 0.600417 O\n0.833013 0.331978 0.104354 O\n0.513435 0.513435 0.821156 O\n0.331978 0.833013 0.104354 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-O-Te-V",
"density": 4.658455408219778,
"density_atomic": 0.09043609659073841,
"volume": 309.61088609022835,
"volume_molar": 6.659001203084577,
"formula_full": "Li4 V3 Co3 Te2 O16",
"formula_reduced": "Li4V3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.30134491,
"energy_per_atom": -7.010762318214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.29534491,
"band_gap": 0.2640000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.498000Z",
"spacegroup": 8
},
{
"id": "mp-756567",
"created_at": "2022-09-04T14:41:59.362484Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n1.444447 -0.823018 4.851264\n-6.029491 -5.227420 0.067660\n4.434772 -2.592598 -0.076243\nLi Ti Fe O\n4 2 4 10\ndirect\n0.000190 0.601367 0.800794 Li\n0.500212 0.598577 0.299416 Li\n0.998580 0.994715 0.001013 Li\n0.498606 0.205351 0.106303 Li\n0.500529 0.806452 0.898605 Ti\n0.000558 0.393368 0.192003 Ti\n0.502278 0.406656 0.703003 Fe\n0.497253 0.006833 0.505799 Fe\n0.002235 0.793348 0.396410 Fe\n0.997209 0.193139 0.599121 Fe\n0.249777 0.598407 0.050307 O\n0.749766 0.601632 0.551910 O\n0.228639 0.394534 0.439100 O\n0.728668 0.805405 0.144382 O\n0.264419 0.798657 0.664234 O\n0.764436 0.401408 0.965543 O\n0.764599 0.215808 0.335884 O\n0.264702 0.984217 0.220188 O\n0.243739 0.210745 0.868407 O\n0.743607 0.989380 0.757574 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.447227324632776,
"density_atomic": 0.10567491970324666,
"volume": 189.25966592795564,
"volume_molar": 5.698741742043624,
"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
"formula_anonymous": "AB2C2D5",
"energy": -153.40723786,
"energy_per_atom": -7.670361893000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.51323786,
"band_gap": 1.3449000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.104000Z",
"spacegroup": 15
},
{
"id": "mp-756568",
"created_at": "2022-09-04T14:40:29.368748Z",
"structure_string": "Li4 V2 Cr3 Ni3 O16\n1.0\n2.934107 5.089022 0.000000\n-2.934107 5.089022 0.000000\n0.000000 0.037584 9.445873\nLi V Cr Ni O\n4 2 3 3 16\ndirect\n0.661922 0.661922 0.101890 Li\n0.003881 0.003881 0.012578 Li\n0.999807 0.999807 0.504431 Li\n0.335828 0.335828 0.600431 Li\n0.664589 0.664589 0.497453 V\n0.347490 0.347490 0.006933 V\n0.349417 0.839803 0.780218 Cr\n0.839803 0.349417 0.780218 Cr\n0.177104 0.177104 0.270380 Cr\n0.830154 0.830154 0.791816 Ni\n0.166958 0.653760 0.289578 Ni\n0.653760 0.166958 0.289578 Ni\n0.350907 0.826948 0.410810 O\n0.522491 0.522491 0.657202 O\n0.652278 0.652278 0.895227 O\n0.006609 0.006609 0.698686 O\n0.005592 0.005592 0.205430 O\n0.826948 0.350907 0.410810 O\n0.512848 0.957918 0.657543 O\n0.957918 0.512848 0.657543 O\n0.172952 0.172952 0.901216 O\n0.824283 0.824283 0.418438 O\n0.036722 0.465540 0.147765 O\n0.465540 0.036722 0.147765 O\n0.317136 0.317136 0.395640 O\n0.175848 0.657154 0.909071 O\n0.473294 0.473294 0.144955 O\n0.657154 0.175848 0.909071 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O-V",
"density": 4.224868930194675,
"density_atomic": 0.09926031695870298,
"volume": 282.08654634509514,
"volume_molar": 6.0670174592586665,
"formula_full": "Li4 V2 Cr3 Ni3 O16",
"formula_reduced": "Li4V2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -202.82157569,
"energy_per_atom": -7.243627703214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.80957569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4818216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.642000Z",
"spacegroup": 8
},
{
"id": "mp-756569",
"created_at": "2022-09-04T14:48:18.892879Z",
"structure_string": "Li6 Cr2 O8\n1.0\n5.836646 0.000000 0.000000\n0.000000 4.953545 0.000000\n0.000000 1.737240 4.786039\nLi Cr O\n6 2 8\ndirect\n0.631905 0.250000 0.000000 Li\n0.368095 0.750000 0.000000 Li\n0.386150 0.250000 0.500000 Li\n0.879542 0.250000 0.500000 Li\n0.613850 0.750000 0.500000 Li\n0.120458 0.750000 0.500000 Li\n0.154858 0.250000 0.000000 Cr\n0.845142 0.750000 0.000000 Cr\n0.356188 0.025249 0.237209 O\n0.105532 0.489644 0.216206 O\n0.643812 0.525249 0.237209 O\n0.894468 0.989644 0.216206 O\n0.105532 0.010356 0.783794 O\n0.356188 0.474751 0.762791 O\n0.894468 0.510356 0.783794 O\n0.643812 0.974751 0.762791 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.283692679314836,
"density_atomic": 0.11562833796897165,
"volume": 138.3743836592508,
"volume_molar": 5.208187599839077,
"formula_full": "Li6 Cr2 O8",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -104.01638888,
"energy_per_atom": -6.501024305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.52238888,
"band_gap": 0.2307000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.676000Z",
"spacegroup": 13
},
{
"id": "mp-756570",
"created_at": "2022-09-04T14:43:04.468230Z",
"structure_string": "Rb8 Sn2 O6\n1.0\n9.955461 3.408113 0.000000\n-9.955461 3.408113 0.000000\n0.000000 2.471720 6.440155\nRb Sn O\n8 2 6\ndirect\n0.382896 0.687039 0.795104 Rb\n0.550366 0.474333 0.744748 Rb\n0.960773 0.052116 0.762197 Rb\n0.738864 0.245956 0.765531 Rb\n0.687039 0.382896 0.295104 Rb\n0.474333 0.550366 0.244748 Rb\n0.052116 0.960773 0.262197 Rb\n0.245956 0.738864 0.265531 Rb\n0.111941 0.836778 0.745307 Sn\n0.836778 0.111941 0.245307 Sn\n0.849047 0.704580 0.964239 O\n0.951727 0.643817 0.556697 O\n0.704580 0.849047 0.464239 O\n0.643817 0.951727 0.056697 O\n0.286085 0.135309 0.558863 O\n0.135309 0.286085 0.058863 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"O"
],
"chemical_system": "O-Rb-Sn",
"density": 3.864881488077475,
"density_atomic": 0.03661156602090311,
"volume": 437.020366483775,
"volume_molar": 16.448738512200496,
"formula_full": "Rb8 Sn2 O6",
"formula_reduced": "Rb4SnO3",
"formula_anonymous": "AB3C4",
"energy": -69.89935279,
"energy_per_atom": -4.368709549375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.77735279,
"band_gap": 1.4742000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.035000Z",
"spacegroup": 9
}
]
}