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=is_stable&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=28",
"results": [
{
"id": "mp-1296412",
"created_at": "2022-09-04T14:42:58.448331Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n0.007902 -3.403117 4.879133\n8.941809 5.088893 0.005030\n-3.005405 5.133420 0.015468\nLi Mn V O\n4 2 6 16\ndirect\n0.129374 0.190937 0.061547 Li\n0.129385 0.690953 0.561565 Li\n0.870622 0.309079 0.438496 Li\n0.870639 0.809086 0.938442 Li\n0.499849 0.250080 0.749675 Mn\n0.500138 0.750108 0.250108 Mn\n0.499012 0.499137 0.499588 V\n0.500972 0.000849 0.000432 V\n0.499361 0.499241 0.999958 V\n0.500673 0.000728 0.500062 V\n0.999565 0.499116 0.000138 V\n0.000419 0.000858 0.499873 V\n0.271864 0.394605 0.122816 O\n0.272739 0.896246 0.623492 O\n0.728187 0.105444 0.377267 O\n0.727265 0.603798 0.876524 O\n0.713968 0.623793 0.349167 O\n0.715393 0.126144 0.850515 O\n0.267706 0.622378 0.354736 O\n0.269709 0.125131 0.855333 O\n0.274559 0.623762 0.909825 O\n0.275779 0.126202 0.410823 O\n0.725249 0.876138 0.590027 O\n0.724276 0.373786 0.089200 O\n0.732395 0.877598 0.145350 O\n0.730183 0.374831 0.644648 O\n0.286076 0.876191 0.150773 O\n0.284643 0.373785 0.649619 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.8821566396232927,
"density_atomic": 0.09361192973631483,
"volume": 299.1071766052695,
"volume_molar": 6.433091142296828,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -226.63302793,
"energy_per_atom": -8.094036711785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.10502793,
"band_gap": 0.5376999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9980632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.427000Z",
"spacegroup": 12
},
{
"id": "mp-582819",
"created_at": "2022-09-04T14:42:58.453356Z",
"structure_string": "Pu8\n1.0\n3.059625 -5.299425 0.000000\n3.059625 5.299425 0.000000\n0.000000 0.000000 5.182756\nPu\n8\ndirect\n0.737358 0.657256 0.750000 Pu\n0.342744 0.080103 0.750000 Pu\n0.080103 0.737358 0.250000 Pu\n0.657256 0.919897 0.250000 Pu\n0.919897 0.262642 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.262642 0.342744 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Pu"
],
"chemical_system": "Pu",
"density": 19.285957305362466,
"density_atomic": 0.04759948755097521,
"volume": 168.06903627759954,
"volume_molar": 12.651692423265635,
"formula_full": "Pu8",
"formula_reduced": "Pu",
"formula_anonymous": "A",
"energy": -113.28428353,
"energy_per_atom": -14.16053544125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.28428353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.1501701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.908000Z",
"spacegroup": 176
},
{
"id": "mp-30273",
"created_at": "2022-09-04T14:42:58.454733Z",
"structure_string": "Ac2 Cl2 O2\n1.0\n4.272807 0.000000 0.000000\n0.000000 4.272807 0.000000\n0.000000 0.000000 7.177902\nAc Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.823292 Ac\n0.500000 0.000000 0.176708 Ac\n0.500000 0.000000 0.631623 Cl\n0.000000 0.500000 0.368377 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ac",
"Cl",
"O"
],
"chemical_system": "Ac-Cl-O",
"density": 7.056770297125543,
"density_atomic": 0.045785416884497734,
"volume": 131.04609301988273,
"volume_molar": 13.15296697022979,
"formula_full": "Ac2 Cl2 O2",
"formula_reduced": "AcClO",
"formula_anonymous": "ABC",
"energy": -43.353889730000006,
"energy_per_atom": -7.225648288333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.75188973,
"band_gap": 4.4451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.550000Z",
"spacegroup": 129
},
{
"id": "mp-1093616",
"created_at": "2022-09-04T14:42:58.456014Z",
"structure_string": "Sr1 Mg1 Hg2\n1.0\n-6.471900 6.737794 9.160673\n6.471900 -6.737794 9.160673\n6.471900 6.737794 -9.160673\nSr Mg Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.232730 0.000000 0.232730 Hg\n0.767270 0.000000 0.767270 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Sr",
"density": 0.5332347513776269,
"density_atomic": 0.0025033587527148638,
"volume": 1597.853282379941,
"volume_molar": 240.56243450800082,
"formula_full": "Sr1 Mg1 Hg2",
"formula_reduced": "SrMgHg2",
"formula_anonymous": "ABC2",
"energy": -0.95437335,
"energy_per_atom": -0.2385933375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.95437335,
"band_gap": 0.3729000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.888000Z",
"spacegroup": 71
},
{
"id": "mp-1212563",
"created_at": "2022-09-04T14:42:58.456836Z",
"structure_string": "H8 C4 N20\n1.0\n0.000000 -5.730346 0.000000\n6.131450 -2.865173 -2.629331\n6.102581 -2.865173 7.025820\nH C N\n8 4 20\ndirect\n0.662181 0.510317 0.161897 H\n0.337819 0.489683 0.838103 H\n0.334395 0.989683 0.338103 H\n0.665605 0.010317 0.661897 H\n0.928497 0.427108 0.656602 H\n0.071503 0.572892 0.343398 H\n0.012208 0.072892 0.843398 H\n0.987792 0.927108 0.156602 H\n0.357084 0.788491 0.062846 C\n0.642916 0.211509 0.937154 C\n0.208421 0.711509 0.437154 C\n0.791579 0.288491 0.562846 C\n0.588022 0.634989 0.069350 N\n0.411978 0.365011 0.930650 N\n0.292360 0.865011 0.430650 N\n0.707640 0.134989 0.569350 N\n0.652945 0.091665 0.080826 N\n0.347055 0.908335 0.919174 N\n0.825436 0.408335 0.419174 N\n0.174564 0.591665 0.580826 N\n0.168991 0.828498 0.181298 N\n0.831009 0.171502 0.818702 N\n0.178788 0.671502 0.318702 N\n0.821212 0.328498 0.681298 N\n0.685346 0.161699 0.427104 N\n0.314654 0.838301 0.572896 N\n0.274149 0.338301 0.072896 N\n0.725851 0.661699 0.927104 N\n0.420280 0.175631 0.159500 N\n0.579720 0.824369 0.840500 N\n0.755411 0.324369 0.340500 N\n0.244589 0.675631 0.659500 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.6479839937199925,
"density_atomic": 0.094450460516701,
"volume": 338.8019478670691,
"volume_molar": 6.375978186930224,
"formula_full": "H8 C4 N20",
"formula_reduced": "H2CN5",
"formula_anonymous": "AB2C5",
"energy": -231.99802521,
"energy_per_atom": -7.2499382878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.77802521,
"band_gap": 4.1172,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.344000Z",
"spacegroup": 15
},
{
"id": "mp-649627",
"created_at": "2022-09-04T14:42:58.468445Z",
"structure_string": "Cu6 Sb2 S8\n1.0\n0.000000 6.105209 6.105209\n6.105209 0.000000 6.105209\n6.105209 6.105209 0.000000\nCu Sb S\n6 2 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n0.137661 0.137661 0.587016 S\n0.862339 0.862339 0.412984 S\n0.137661 0.137661 0.137661 S\n0.862339 0.862339 0.862339 S\n0.862339 0.412984 0.862339 S\n0.412984 0.862339 0.862339 S\n0.587016 0.137661 0.137661 S\n0.137661 0.587016 0.137661 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 3.215504703384291,
"density_atomic": 0.03515510340429832,
"volume": 455.1259547154034,
"volume_molar": 17.13020351765966,
"formula_full": "Cu6 Sb2 S8",
"formula_reduced": "Cu3SbS4",
"formula_anonymous": "AB3C4",
"energy": -65.82617914,
"energy_per_atom": -4.11413619625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.80217914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2725673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.208000Z",
"spacegroup": 225
},
{
"id": "mp-9722",
"created_at": "2022-09-04T14:42:58.470750Z",
"structure_string": "Na8 Li4 Ga4 As8\n1.0\n6.083178 -7.081040 0.000000\n6.083178 7.081040 0.000000\n0.000000 0.000000 5.922189\nNa Li Ga As\n8 4 4 8\ndirect\n0.427813 0.072187 0.250000 Na\n0.072187 0.427813 0.750000 Na\n0.572187 0.927813 0.750000 Na\n0.324092 0.675908 0.279397 Na\n0.824092 0.175908 0.220603 Na\n0.675908 0.324092 0.720603 Na\n0.175908 0.824092 0.779397 Na\n0.927813 0.572187 0.250000 Na\n0.380595 0.380595 0.500000 Li\n0.119405 0.119405 0.000000 Li\n0.619405 0.619405 0.500000 Li\n0.880595 0.880595 0.000000 Li\n0.868622 0.868622 0.500000 Ga\n0.131378 0.131378 0.500000 Ga\n0.631378 0.631378 0.000000 Ga\n0.368622 0.368622 0.000000 Ga\n0.106885 0.893115 0.281352 As\n0.606885 0.393115 0.218648 As\n0.893115 0.106885 0.718648 As\n0.393115 0.606885 0.781352 As\n0.142810 0.357190 0.250000 As\n0.357190 0.142810 0.750000 As\n0.857190 0.642810 0.750000 As\n0.642810 0.857190 0.250000 As\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ga",
"As"
],
"chemical_system": "As-Ga-Li-Na",
"density": 3.5474364851887263,
"density_atomic": 0.04704044381296327,
"volume": 510.19926800491095,
"volume_molar": 12.802049198227243,
"formula_full": "Na8 Li4 Ga4 As8",
"formula_reduced": "Na2LiGaAs2",
"formula_anonymous": "ABC2D2",
"energy": -81.00541121,
"energy_per_atom": -3.3752254670833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.00541121,
"band_gap": 0.6841999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.853000Z",
"spacegroup": 64
},
{
"id": "mp-1355860",
"created_at": "2022-09-04T14:42:58.475678Z",
"structure_string": "Zn6 W12 O24\n1.0\n6.397777 0.000000 0.000000\n3.116661 5.602976 0.000000\n0.343811 0.359706 15.551665\nZn W O\n6 12 24\ndirect\n0.649165 0.174960 0.959729 Zn\n0.344157 0.841044 0.672714 Zn\n0.178961 0.667778 0.837589 Zn\n0.664232 0.164193 0.332766 Zn\n0.492609 0.992693 0.497398 Zn\n0.831387 0.335186 0.161734 Zn\n0.181360 0.164613 0.829096 W\n0.987612 0.488921 0.609248 W\n0.991251 0.503439 0.989444 W\n0.678640 0.675910 0.833616 W\n0.492160 0.500258 0.504981 W\n0.322705 0.824948 0.252318 W\n0.999107 0.994847 0.505947 W\n0.830835 0.831378 0.164602 W\n0.712810 0.205257 0.704760 W\n0.330378 0.332074 0.164327 W\n0.997400 0.500306 0.417806 W\n0.321836 0.829904 0.057671 W\n0.313734 0.346152 0.908452 O\n0.004990 0.505081 0.755378 O\n0.831029 0.828764 0.907289 O\n0.839366 0.346634 0.902819 O\n0.629965 0.676117 0.588502 O\n0.511785 0.975838 0.754279 O\n0.328464 0.833739 0.437957 O\n0.508716 0.524562 0.759021 O\n0.175465 0.133089 0.589718 O\n0.345627 0.830475 0.904887 O\n0.175577 0.672530 0.590804 O\n0.032377 0.980277 0.754285 O\n0.965430 0.002712 0.253150 O\n0.814311 0.316546 0.423183 O\n0.817217 0.860440 0.423525 O\n0.500472 0.467523 0.253169 O\n0.677217 0.177143 0.091835 O\n0.656085 0.159210 0.580795 O\n0.509318 0.008220 0.247617 O\n0.357883 0.317307 0.423085 O\n0.138277 0.641496 0.076477 O\n0.175564 0.204457 0.073489 O\n0.988297 0.486276 0.228904 O\n0.696232 0.677699 0.075636 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.883981609017832,
"density_atomic": 0.07533981291000749,
"volume": 557.4741743806625,
"volume_molar": 7.993304638536037,
"formula_full": "Zn6 W12 O24",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -339.30806547000003,
"energy_per_atom": -8.078763463571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.56406547,
"band_gap": 0.5331000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0001307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.194000Z",
"spacegroup": 1
},
{
"id": "mp-672335",
"created_at": "2022-09-04T14:42:58.482208Z",
"structure_string": "Y2 In4 Ni18\n1.0\n8.222535 0.000000 0.000000\n0.000000 8.222535 0.000000\n0.000000 0.000000 4.828039\nY In Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.624408 0.124408 0.000000 In\n0.375592 0.875592 0.000000 In\n0.124408 0.375592 0.000000 In\n0.875592 0.624408 0.000000 In\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.705775 0.563314 0.500000 Ni\n0.294225 0.436686 0.500000 Ni\n0.205775 0.936686 0.500000 Ni\n0.794225 0.063314 0.500000 Ni\n0.436686 0.705775 0.500000 Ni\n0.563314 0.294225 0.500000 Ni\n0.063314 0.205775 0.500000 Ni\n0.936686 0.794225 0.500000 Ni\n0.823465 0.323465 0.751291 Ni\n0.176535 0.676535 0.751291 Ni\n0.323465 0.176535 0.751291 Ni\n0.676535 0.823465 0.751291 Ni\n0.176535 0.676535 0.248709 Ni\n0.823465 0.323465 0.248709 Ni\n0.676535 0.823465 0.248709 Ni\n0.323465 0.176535 0.248709 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"In",
"Ni"
],
"chemical_system": "In-Ni-Y",
"density": 8.61526638560034,
"density_atomic": 0.07352398039460234,
"volume": 326.42411185020563,
"volume_molar": 8.190716454249674,
"formula_full": "Y2 In4 Ni18",
"formula_reduced": "YIn2Ni9",
"formula_anonymous": "AB2C9",
"energy": -133.15869328,
"energy_per_atom": -5.548278886666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.15869328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3035753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.940000Z",
"spacegroup": 127
},
{
"id": "mp-1182745",
"created_at": "2022-09-04T14:42:58.497741Z",
"structure_string": "C4 S4 N4 O4 F20\n1.0\n5.960709 -0.032019 0.147486\n0.476643 10.249211 3.313334\n-0.748766 -0.204281 13.215459\nC S N O F\n4 4 4 4 20\ndirect\n0.447323 0.714021 0.995454 C\n0.567794 0.065292 0.797324 C\n0.432206 0.934708 0.202676 C\n0.552677 0.285979 0.004546 C\n0.489557 0.098697 0.662384 S\n0.964404 0.611763 0.719330 S\n0.510443 0.901303 0.337616 S\n0.035596 0.388237 0.280670 S\n0.630848 0.059481 0.882853 N\n0.611679 0.522748 0.283601 N\n0.388321 0.477252 0.716399 N\n0.369152 0.940519 0.117147 N\n0.743236 0.250227 0.011860 O\n0.256764 0.749773 0.988140 O\n0.361856 0.322740 0.997011 O\n0.638144 0.677260 0.002989 O\n0.722046 0.028721 0.643014 F\n0.818048 0.553806 0.631691 F\n0.629550 0.036053 0.319217 F\n0.576459 0.863619 0.461009 F\n0.262723 0.317001 0.261491 F\n0.390586 0.766091 0.357156 F\n0.370450 0.963947 0.680783 F\n0.951965 0.280980 0.379851 F\n0.255431 0.167214 0.681615 F\n0.737277 0.682999 0.738509 F\n0.744569 0.832786 0.318385 F\n0.423541 0.136381 0.538991 F\n0.277954 0.971279 0.356986 F\n0.048035 0.719020 0.620149 F\n0.357791 0.465363 0.619531 F\n0.609414 0.233909 0.642844 F\n0.101408 0.684745 0.796983 F\n0.898592 0.315255 0.203017 F\n0.642209 0.534637 0.380469 F\n0.181952 0.446194 0.368309 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-S",
"density": 1.3816628104743591,
"density_atomic": 0.04429137115689329,
"volume": 812.7994022239055,
"volume_molar": 13.59664558287838,
"formula_full": "C4 S4 N4 O4 F20",
"formula_reduced": "CSNOF5",
"formula_anonymous": "ABCDE5",
"energy": -192.66161195,
"energy_per_atom": -5.351711443055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.22961195,
"band_gap": 2.4838000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.649000Z",
"spacegroup": 2
},
{
"id": "mp-1196627",
"created_at": "2022-09-04T14:42:58.500973Z",
"structure_string": "Re6 Ru2 N12 O28\n1.0\n-5.392692 -5.622300 1.388548\n-5.392692 5.622300 1.388548\n0.711229 0.000000 -16.051363\nRe Ru N O\n6 2 12 28\ndirect\n0.127807 0.489346 0.155419 Re\n0.510654 0.872193 0.344581 Re\n0.872193 0.510654 0.844581 Re\n0.489346 0.127807 0.655419 Re\n0.068899 0.931101 0.250000 Re\n0.931101 0.068899 0.750000 Re\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.046983 0.748839 0.493305 N\n0.251161 0.953017 0.006695 N\n0.953017 0.251161 0.506695 N\n0.748839 0.046983 0.993305 N\n0.212105 0.450319 0.481167 N\n0.549681 0.787895 0.018833 N\n0.787895 0.549681 0.518833 N\n0.450319 0.212105 0.981167 N\n0.903144 0.442009 0.368415 N\n0.557991 0.096856 0.131585 N\n0.096856 0.557991 0.631585 N\n0.442009 0.903144 0.868415 N\n0.013144 0.702430 0.229618 O\n0.297570 0.986856 0.270382 O\n0.986856 0.297570 0.770382 O\n0.702430 0.013144 0.729618 O\n0.734296 0.479007 0.153293 O\n0.520993 0.265704 0.346707 O\n0.265704 0.520993 0.846707 O\n0.479007 0.734296 0.653293 O\n0.862327 0.390232 0.139464 O\n0.609768 0.137673 0.360536 O\n0.137673 0.609768 0.860536 O\n0.390232 0.862327 0.639464 O\n0.133434 0.297756 0.082070 O\n0.702244 0.866566 0.417930 O\n0.866566 0.702244 0.917930 O\n0.297756 0.133434 0.582070 O\n0.208546 0.642478 0.108764 O\n0.357522 0.791454 0.391236 O\n0.791454 0.357522 0.891236 O\n0.642478 0.208546 0.608764 O\n0.274073 0.467861 0.247634 O\n0.532139 0.725927 0.252366 O\n0.725927 0.532139 0.752366 O\n0.467861 0.274073 0.747634 O\n0.967045 0.011358 0.162107 O\n0.988642 0.032955 0.337893 O\n0.032955 0.988642 0.837893 O\n0.011358 0.967045 0.662107 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Re",
"Ru",
"N",
"O"
],
"chemical_system": "N-O-Re-Ru",
"density": 3.3400420201663525,
"density_atomic": 0.049884210304953214,
"volume": 962.2283224805079,
"volume_molar": 12.072238335908938,
"formula_full": "Re6 Ru2 N12 O28",
"formula_reduced": "Re3Ru(N3O7)2",
"formula_anonymous": "AB3C6D14",
"energy": -322.65824061,
"energy_per_atom": -6.7220466793750004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.15024061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0016885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.035000Z",
"spacegroup": 15
},
{
"id": "mp-1211672",
"created_at": "2022-09-04T14:42:57.409917Z",
"structure_string": "Nd6 N8 O33\n1.0\n-9.595011 0.000000 0.000000\n-0.314454 -9.860373 0.000000\n4.652309 4.709248 8.270814\nNd N O\n6 8 33\ndirect\n0.260552 0.243872 0.382132 Nd\n0.739448 0.756128 0.617868 Nd\n0.590172 0.578398 0.821237 Nd\n0.409828 0.421602 0.178763 Nd\n0.307690 0.667298 0.505424 Nd\n0.692310 0.332702 0.494576 Nd\n0.868847 0.493993 0.123741 N\n0.131153 0.506007 0.876259 N\n0.215774 0.915137 0.327593 N\n0.784226 0.084863 0.672407 N\n0.887897 0.179410 0.324413 N\n0.112103 0.820590 0.675587 N\n0.528594 0.783307 0.098947 N\n0.471406 0.216693 0.901053 N\n0.324854 0.492308 0.611084 O\n0.675146 0.507692 0.388916 O\n0.199770 0.779906 0.307568 O\n0.800230 0.220094 0.692432 O\n0.498466 0.864179 0.208973 O\n0.501534 0.135821 0.791027 O\n0.957653 0.599268 0.266507 O\n0.042347 0.400732 0.733493 O\n0.226220 0.414518 0.272775 O\n0.773780 0.585482 0.727225 O\n0.426938 0.240430 0.271323 O\n0.573062 0.759570 0.728677 O\n0.254622 0.033838 0.465411 O\n0.745378 0.966162 0.534589 O\n0.505432 0.814924 0.988029 O\n0.494568 0.185076 0.011971 O\n0.519627 0.320606 0.602643 O\n0.480373 0.679394 0.397357 O\n0.818249 0.362561 0.094116 O\n0.181751 0.637439 0.905884 O\n0.805384 0.063573 0.788163 O\n0.194616 0.936427 0.211837 O\n0.500000 0.500000 0.500000 O\n0.831699 0.523163 0.008958 O\n0.168301 0.476837 0.991042 O\n0.918179 0.327366 0.406795 O\n0.081821 0.672634 0.593205 O\n0.970253 0.111760 0.257262 O\n0.029747 0.888240 0.742738 O\n0.584876 0.659935 0.089183 O\n0.415124 0.340065 0.910817 O\n0.776062 0.100501 0.311813 O\n0.223938 0.899499 0.688187 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O",
"density": 3.1947632940468043,
"density_atomic": 0.06006352036924902,
"volume": 782.5049166459246,
"volume_molar": 10.02628670943367,
"formula_full": "Nd6 N8 O33",
"formula_reduced": "Nd6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -333.87930945,
"energy_per_atom": -7.103815094680851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.20830945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0026166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.073000Z",
"spacegroup": 2
}
]
}