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_magnetic&page=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=122",
"results": [
{
"id": "mp-1202716",
"created_at": "2022-09-04T14:48:22.245970Z",
"structure_string": "S8 I8 O44\n1.0\n4.742706 0.000000 0.000000\n0.000000 10.782220 0.000000\n0.000000 0.000000 18.587909\nS I O\n8 8 44\ndirect\n0.017133 0.187760 0.153310 S\n0.982867 0.687760 0.846690 S\n0.517133 0.687760 0.346690 S\n0.482867 0.187760 0.653310 S\n0.029927 0.435979 0.097504 S\n0.970073 0.935979 0.902496 S\n0.529927 0.935979 0.402496 S\n0.470073 0.435979 0.597504 S\n0.185514 0.369837 0.300940 I\n0.814486 0.869837 0.699060 I\n0.685514 0.869837 0.199060 I\n0.314486 0.369837 0.800940 I\n0.286620 0.252687 0.452353 I\n0.713380 0.752687 0.547647 I\n0.786620 0.752687 0.047647 I\n0.213380 0.252687 0.952353 I\n0.814915 0.386277 0.294804 O\n0.185085 0.886277 0.705196 O\n0.314915 0.886277 0.205196 O\n0.685085 0.386277 0.794804 O\n0.659513 0.248967 0.453730 O\n0.340487 0.748967 0.546270 O\n0.159513 0.748967 0.046270 O\n0.840487 0.248967 0.953730 O\n0.231161 0.207939 0.346328 O\n0.768839 0.707939 0.653672 O\n0.731161 0.707939 0.153672 O\n0.268839 0.207939 0.846328 O\n0.219266 0.413779 0.407354 O\n0.780734 0.913779 0.592646 O\n0.719266 0.913779 0.092646 O\n0.280734 0.413779 0.907354 O\n0.230078 0.237970 0.205557 O\n0.769922 0.737970 0.794443 O\n0.730078 0.737970 0.294443 O\n0.269922 0.237970 0.705557 O\n0.792648 0.118456 0.187099 O\n0.207352 0.618456 0.812901 O\n0.292648 0.618456 0.312901 O\n0.707352 0.118456 0.687099 O\n0.155593 0.133778 0.091772 O\n0.844407 0.633778 0.908228 O\n0.655593 0.633778 0.408228 O\n0.344407 0.133778 0.591772 O\n0.846020 0.313452 0.124336 O\n0.153980 0.813452 0.875664 O\n0.346020 0.813452 0.375664 O\n0.653980 0.313452 0.624336 O\n0.159821 0.489923 0.160177 O\n0.840179 0.989923 0.839823 O\n0.659821 0.989923 0.339823 O\n0.340179 0.489923 0.660177 O\n0.815722 0.507722 0.060560 O\n0.184278 0.007722 0.939440 O\n0.315722 0.007722 0.439440 O\n0.684278 0.507722 0.560560 O\n0.250408 0.383614 0.048013 O\n0.749592 0.883614 0.951987 O\n0.750408 0.883614 0.451987 O\n0.249592 0.383614 0.548013 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"S",
"I",
"O"
],
"chemical_system": "I-O-S",
"density": 3.451529748964074,
"density_atomic": 0.06312280947054057,
"volume": 950.5280342124508,
"volume_molar": 9.540356030589125,
"formula_full": "S8 I8 O44",
"formula_reduced": "S2I2O11",
"formula_anonymous": "A2B2C11",
"energy": -337.24080203,
"energy_per_atom": -5.620680033833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.01280203,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.242000Z",
"spacegroup": 33
},
{
"id": "mp-1094665",
"created_at": "2022-09-04T14:48:26.536078Z",
"structure_string": "Li1 Mg3\n1.0\n1.584155 -2.743838 0.000000\n1.584155 2.743838 0.000000\n0.000000 0.000000 10.061941\nLi Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Li\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.745287 Mg\n0.000000 0.000000 0.254713 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.5159635144853785,
"density_atomic": 0.04572904064521217,
"volume": 87.47176725254131,
"volume_molar": 13.169182373019057,
"formula_full": "Li1 Mg3",
"formula_reduced": "LiMg3",
"formula_anonymous": "AB3",
"energy": -6.78739734,
"energy_per_atom": -1.696849335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.78739734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.011000Z",
"spacegroup": 187
},
{
"id": "mp-1206544",
"created_at": "2022-09-04T14:48:26.538872Z",
"structure_string": "Sr2 Tl4 Pt2\n1.0\n2.195450 -5.621143 0.000000\n2.195450 5.621143 0.000000\n0.000000 0.000000 8.647853\nSr Tl Pt\n2 4 2\ndirect\n0.565159 0.434841 0.250000 Sr\n0.434841 0.565159 0.750000 Sr\n0.854431 0.145569 0.049427 Tl\n0.145569 0.854431 0.950573 Tl\n0.145569 0.854431 0.549427 Tl\n0.854431 0.145569 0.450573 Tl\n0.278424 0.721576 0.250000 Pt\n0.721576 0.278424 0.750000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"Pt"
],
"chemical_system": "Pt-Sr-Tl",
"density": 10.758861919141403,
"density_atomic": 0.03748033881230166,
"volume": 213.4452423192682,
"volume_molar": 16.067466172486775,
"formula_full": "Sr2 Tl4 Pt2",
"formula_reduced": "SrTl2Pt",
"formula_anonymous": "ABC2",
"energy": -28.65754644,
"energy_per_atom": -3.582193305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.65754644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.473000Z",
"spacegroup": 63
},
{
"id": "mp-1001615",
"created_at": "2022-09-04T14:48:25.555580Z",
"structure_string": "Li1 Zr1 Se2\n1.0\n1.870486 -3.239777 0.000000\n1.870486 3.239777 0.000000\n0.000000 0.000000 6.701612\nLi Zr Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.746152 Se\n0.333333 0.666667 0.253848 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zr",
"Se"
],
"chemical_system": "Li-Se-Zr",
"density": 5.2354544146243445,
"density_atomic": 0.049247153778357707,
"volume": 81.22296809278451,
"volume_molar": 12.228403669993426,
"formula_full": "Li1 Zr1 Se2",
"formula_reduced": "LiZrSe2",
"formula_anonymous": "ABC2",
"energy": -23.81882632,
"energy_per_atom": -5.95470658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.87482632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0292529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.327000Z",
"spacegroup": 164
},
{
"id": "mp-1226867",
"created_at": "2022-09-04T14:48:25.579568Z",
"structure_string": "Cd1 Cu2 Sn3 S8\n1.0\n6.507872 -3.752655 0.000000\n6.507872 3.752655 0.000000\n4.343966 0.000000 6.129011\nCd Cu Sn S\n1 2 3 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.882779 0.882779 0.882779 Cu\n0.117221 0.117221 0.117221 Cu\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.249115 0.249115 0.739028 S\n0.739028 0.249115 0.249115 S\n0.750885 0.260972 0.750885 S\n0.750522 0.750522 0.750522 S\n0.750885 0.750885 0.260972 S\n0.260972 0.750885 0.750885 S\n0.249115 0.739028 0.249115 S\n0.249478 0.249478 0.249478 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cd-Cu-S-Sn",
"density": 4.726815341411009,
"density_atomic": 0.04676597545191801,
"volume": 299.3629420687261,
"volume_molar": 12.87718411046853,
"formula_full": "Cd1 Cu2 Sn3 S8",
"formula_reduced": "CdCu2Sn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -63.53254573,
"energy_per_atom": -4.538038980714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.50854573000001,
"band_gap": 0.2339999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.859000Z",
"spacegroup": 166
},
{
"id": "mp-20382",
"created_at": "2022-09-04T14:48:26.560429Z",
"structure_string": "Ti12 Sn10\n1.0\n4.653573 -8.060225 0.000000\n4.653573 8.060225 0.000000\n0.000000 0.000000 5.722762\nTi Sn\n12 10\ndirect\n0.843407 0.686814 0.750000 Ti\n0.156593 0.843407 0.250000 Ti\n0.686814 0.843407 0.250000 Ti\n0.313186 0.156593 0.750000 Ti\n0.843407 0.156593 0.750000 Ti\n0.156593 0.313186 0.250000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.204436 0.408872 0.750000 Sn\n0.795564 0.204436 0.250000 Sn\n0.408872 0.204436 0.250000 Sn\n0.591128 0.795564 0.750000 Sn\n0.204436 0.795564 0.750000 Sn\n0.795564 0.591128 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ti",
"Sn"
],
"chemical_system": "Sn-Ti",
"density": 6.813391659326951,
"density_atomic": 0.05124521318557552,
"volume": 429.30839062627905,
"volume_molar": 11.751616171820531,
"formula_full": "Ti12 Sn10",
"formula_reduced": "Ti6Sn5",
"formula_anonymous": "A5B6",
"energy": -143.03479988,
"energy_per_atom": -6.501581812727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.03479988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3516361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.779000Z",
"spacegroup": 194
},
{
"id": "mp-1207540",
"created_at": "2022-09-04T14:48:26.563123Z",
"structure_string": "Zn20 Si2 B16 Rh36\n1.0\n17.856160 0.000000 0.000000\n0.000000 17.856160 0.000000\n0.000000 0.000000 2.874803\nZn Si B Rh\n20 2 16 36\ndirect\n0.550220 0.050220 0.000000 Zn\n0.449780 0.949780 0.000000 Zn\n0.050220 0.449780 0.000000 Zn\n0.949780 0.550220 0.000000 Zn\n0.032033 0.189328 0.000000 Zn\n0.967967 0.810672 0.000000 Zn\n0.189328 0.967967 0.000000 Zn\n0.532033 0.310672 0.000000 Zn\n0.810672 0.032033 0.000000 Zn\n0.467967 0.689328 0.000000 Zn\n0.689328 0.532033 0.000000 Zn\n0.310672 0.467967 0.000000 Zn\n0.209054 0.709054 0.000000 Zn\n0.790946 0.290946 0.000000 Zn\n0.709054 0.790946 0.000000 Zn\n0.290946 0.209054 0.000000 Zn\n0.668866 0.168866 0.000000 Zn\n0.331134 0.831134 0.000000 Zn\n0.168866 0.331134 0.000000 Zn\n0.831134 0.668866 0.000000 Zn\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.334175 0.038892 0.000000 B\n0.665825 0.961108 0.000000 B\n0.038892 0.665825 0.000000 B\n0.834175 0.461108 0.000000 B\n0.961108 0.334175 0.000000 B\n0.165825 0.538892 0.000000 B\n0.538892 0.834175 0.000000 B\n0.461108 0.165825 0.000000 B\n0.166947 0.124311 0.000000 B\n0.833053 0.875689 0.000000 B\n0.124311 0.833053 0.000000 B\n0.666947 0.375689 0.000000 B\n0.875689 0.166947 0.000000 B\n0.333053 0.624311 0.000000 B\n0.624311 0.666947 0.000000 B\n0.375689 0.333053 0.000000 B\n0.254313 0.087228 0.500000 Rh\n0.745687 0.912772 0.500000 Rh\n0.087228 0.745687 0.500000 Rh\n0.754313 0.412772 0.500000 Rh\n0.912772 0.254313 0.500000 Rh\n0.245687 0.587228 0.500000 Rh\n0.587228 0.754313 0.500000 Rh\n0.412772 0.245687 0.500000 Rh\n0.047776 0.325603 0.500000 Rh\n0.952224 0.674397 0.500000 Rh\n0.325603 0.952224 0.500000 Rh\n0.547776 0.174397 0.500000 Rh\n0.674397 0.047776 0.500000 Rh\n0.452224 0.825603 0.500000 Rh\n0.825603 0.547776 0.500000 Rh\n0.174397 0.452224 0.500000 Rh\n0.159774 0.210339 0.500000 Rh\n0.840226 0.789661 0.500000 Rh\n0.210339 0.840226 0.500000 Rh\n0.659774 0.289661 0.500000 Rh\n0.789661 0.159774 0.500000 Rh\n0.340226 0.710339 0.500000 Rh\n0.710339 0.659774 0.500000 Rh\n0.289661 0.340226 0.500000 Rh\n0.095345 0.065281 0.500000 Rh\n0.904655 0.934719 0.500000 Rh\n0.065281 0.904655 0.500000 Rh\n0.595345 0.434719 0.500000 Rh\n0.934719 0.095345 0.500000 Rh\n0.404655 0.565281 0.500000 Rh\n0.565281 0.595345 0.500000 Rh\n0.434719 0.404655 0.500000 Rh\n0.082333 0.582333 0.500000 Rh\n0.917667 0.417667 0.500000 Rh\n0.582333 0.917667 0.500000 Rh\n0.417667 0.082333 0.500000 Rh\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Zn",
"Si",
"B",
"Rh"
],
"chemical_system": "B-Rh-Si-Zn",
"density": 9.496327274818157,
"density_atomic": 0.08073233112471358,
"volume": 916.6092316309606,
"volume_molar": 7.459391641617688,
"formula_full": "Zn20 Si2 B16 Rh36",
"formula_reduced": "Zn10Si(B4Rh9)2",
"formula_anonymous": "AB8C10D18",
"energy": -441.44801221,
"energy_per_atom": -5.965513678513513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.44801221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0265462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.332000Z",
"spacegroup": 127
},
{
"id": "mp-26745",
"created_at": "2022-09-04T14:48:25.636000Z",
"structure_string": "Li2 Sb2 P4 O14\n1.0\n6.803903 0.000000 0.000000\n0.721864 6.779209 0.000000\n2.808276 0.899159 6.189323\nLi Sb P O\n2 2 4 14\ndirect\n0.609075 0.185724 0.925153 Li\n0.390925 0.814276 0.074847 Li\n0.890055 0.298598 0.257679 Sb\n0.109945 0.701402 0.742321 Sb\n0.221155 0.161890 0.778108 P\n0.341159 0.387537 0.316413 P\n0.658841 0.612463 0.683587 P\n0.778845 0.838110 0.221892 P\n0.090035 0.011211 0.738632 O\n0.909965 0.988789 0.261368 O\n0.378924 0.071277 0.872234 O\n0.188617 0.255072 0.282455 O\n0.351069 0.290905 0.550548 O\n0.055748 0.318126 0.913380 O\n0.572713 0.355003 0.156296 O\n0.739885 0.398060 0.664349 O\n0.260115 0.601940 0.335651 O\n0.427287 0.644997 0.843704 O\n0.944252 0.681874 0.086620 O\n0.648931 0.709095 0.449452 O\n0.811383 0.744928 0.717545 O\n0.621076 0.928723 0.127766 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.5207188221418177,
"density_atomic": 0.07706237624238785,
"volume": 285.4830213229136,
"volume_molar": 7.8146315408939415,
"formula_full": "Li2 Sb2 P4 O14",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.49731814,
"energy_per_atom": -7.158969006363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.87931814,
"band_gap": 3.3047000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.427000Z",
"spacegroup": 2
},
{
"id": "mp-674712",
"created_at": "2022-09-04T14:48:26.570767Z",
"structure_string": "Ca2 La16 Se24\n1.0\n6.436461 6.437869 0.000000\n-6.436461 6.437869 0.000000\n0.000000 6.416665 13.619974\nCa La Se\n2 16 24\ndirect\n0.043818 0.919515 0.166367 Ca\n0.919515 0.043818 0.666367 Ca\n0.749897 0.121873 0.001397 La\n0.455263 0.709499 0.083263 La\n0.081321 0.455093 0.334271 La\n0.375347 0.122057 0.251169 La\n0.790412 0.415660 0.166106 La\n0.584185 0.706364 0.333662 La\n0.793245 0.038967 0.415466 La\n0.371850 0.248358 0.500070 La\n0.415660 0.790412 0.666106 La\n0.709499 0.455263 0.583263 La\n0.121873 0.749897 0.501397 La\n0.122057 0.375347 0.751169 La\n0.706364 0.584185 0.833662 La\n0.038967 0.793245 0.915466 La\n0.248358 0.371850 0.000070 La\n0.455093 0.081321 0.834271 La\n0.545891 0.399162 0.051217 Se\n0.761947 0.764569 0.118485 Se\n0.402570 0.050679 0.050609 Se\n0.284132 0.780797 0.284727 Se\n0.432294 0.432514 0.282412 Se\n0.113154 0.618906 0.118473 Se\n0.717987 0.066951 0.216766 Se\n0.886497 0.732940 0.381521 Se\n0.067556 0.214845 0.217443 Se\n0.098475 0.099140 0.452562 Se\n0.732306 0.379945 0.383834 Se\n0.618906 0.113154 0.618473 Se\n0.764569 0.761947 0.618485 Se\n0.451200 0.948989 0.449365 Se\n0.050679 0.402570 0.550609 Se\n0.214845 0.067556 0.717443 Se\n0.399162 0.545891 0.551217 Se\n0.432514 0.432294 0.782412 Se\n0.066951 0.717987 0.716766 Se\n0.948989 0.451200 0.949365 Se\n0.099140 0.098475 0.952562 Se\n0.780797 0.284132 0.784727 Se\n0.379945 0.732306 0.883834 Se\n0.732940 0.886497 0.881521 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"La",
"Se"
],
"chemical_system": "Ca-La-Se",
"density": 6.175373619484731,
"density_atomic": 0.037209491824413105,
"volume": 1128.7442515526066,
"volume_molar": 16.184420868787253,
"formula_full": "Ca2 La16 Se24",
"formula_reduced": "Ca(La2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -265.79420045,
"energy_per_atom": -6.328433344047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.46620045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0359958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.135000Z",
"spacegroup": 9
},
{
"id": "mp-24759",
"created_at": "2022-09-04T14:48:26.583122Z",
"structure_string": "Zn2 H40 Se4 N4 O28\n1.0\n12.747056 0.000000 0.000000\n0.000000 6.511364 0.000000\n0.000000 2.658358 9.013253\nZn H Se N O\n2 40 4 4 28\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.179446 0.544726 0.572273 H\n0.596985 0.943900 0.762380 H\n0.096985 0.056100 0.737620 H\n0.403015 0.056100 0.237620 H\n0.329038 0.800874 0.069585 H\n0.829038 0.199126 0.430415 H\n0.670962 0.199126 0.930415 H\n0.170962 0.800874 0.569585 H\n0.419338 0.625760 0.168377 H\n0.919338 0.374240 0.331623 H\n0.580662 0.374240 0.831623 H\n0.080662 0.625760 0.668377 H\n0.293526 0.611014 0.229815 H\n0.793526 0.388986 0.270185 H\n0.706474 0.388986 0.770185 H\n0.206474 0.611014 0.729815 H\n0.320554 0.544726 0.072273 H\n0.820554 0.455274 0.427727 H\n0.679446 0.455274 0.927727 H\n0.879027 0.104889 0.748509 H\n0.685206 0.005730 0.637650 H\n0.185206 0.994270 0.862350 H\n0.314794 0.994270 0.362350 H\n0.814794 0.005730 0.137650 H\n0.584806 0.320457 0.284803 H\n0.084806 0.679543 0.215197 H\n0.415194 0.679543 0.715197 H\n0.915194 0.320457 0.784803 H\n0.620973 0.104889 0.248509 H\n0.120973 0.895111 0.251491 H\n0.858504 0.676186 0.024616 H\n0.358504 0.323814 0.475384 H\n0.141496 0.323814 0.975384 H\n0.641496 0.676186 0.524616 H\n0.943009 0.668931 0.902312 H\n0.443009 0.331069 0.597688 H\n0.056991 0.331069 0.097688 H\n0.556991 0.668931 0.402312 H\n0.379027 0.895111 0.751491 H\n0.903015 0.943900 0.262380 H\n0.867487 0.740255 0.586529 Se\n0.367487 0.259745 0.913471 Se\n0.632513 0.740255 0.086529 Se\n0.132513 0.259745 0.413471 Se\n0.340526 0.645633 0.136267 N\n0.159474 0.645633 0.636267 N\n0.840526 0.354367 0.363733 N\n0.659474 0.354367 0.863733 N\n0.607681 0.170428 0.329658 O\n0.066739 0.292939 0.003495 O\n0.433261 0.292939 0.503495 O\n0.933261 0.707061 0.996505 O\n0.179497 0.031594 0.386599 O\n0.679497 0.968406 0.113401 O\n0.888280 0.036869 0.159917 O\n0.388280 0.963131 0.340083 O\n0.111720 0.963131 0.840083 O\n0.611720 0.036869 0.659917 O\n0.820503 0.968406 0.613401 O\n0.320503 0.031594 0.886599 O\n0.055682 0.390577 0.270419 O\n0.555682 0.609423 0.229581 O\n0.107681 0.829572 0.170342 O\n0.566739 0.707061 0.496505 O\n0.892319 0.170428 0.829658 O\n0.944318 0.609423 0.729581 O\n0.437105 0.210368 0.068751 O\n0.937105 0.789632 0.431249 O\n0.562895 0.789632 0.931249 O\n0.062895 0.210368 0.568751 O\n0.266662 0.424088 0.921971 O\n0.766662 0.575912 0.578029 O\n0.733338 0.575912 0.078029 O\n0.233338 0.424088 0.421971 O\n0.444318 0.390577 0.770419 O\n0.392319 0.829572 0.670342 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Zn",
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se-Zn",
"density": 2.1996471061571112,
"density_atomic": 0.10426322955795088,
"volume": 748.1065024620839,
"volume_molar": 5.775900847817892,
"formula_full": "Zn2 H40 Se4 N4 O28",
"formula_reduced": "ZnH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -413.24405476,
"energy_per_atom": -5.298000702051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.56405476,
"band_gap": 3.637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:19.484000Z",
"spacegroup": 14
},
{
"id": "mp-5769",
"created_at": "2022-09-04T14:48:26.767965Z",
"structure_string": "Li6 Sb2 O8\n1.0\n6.166768 0.000000 0.000000\n0.000000 5.188782 0.000000\n0.000000 1.664315 4.931609\nLi Sb O\n6 2 8\ndirect\n0.426814 0.250000 0.500000 Li\n0.573186 0.750000 0.500000 Li\n0.611507 0.250000 0.000000 Li\n0.388493 0.750000 0.000000 Li\n0.145347 0.750000 0.500000 Li\n0.854653 0.250000 0.500000 Li\n0.143685 0.250000 0.000000 Sb\n0.856315 0.750000 0.000000 Sb\n0.102152 0.505454 0.223348 O\n0.639412 0.523785 0.245309 O\n0.360588 0.023785 0.245309 O\n0.360588 0.476215 0.754691 O\n0.897848 0.494546 0.776652 O\n0.897848 0.005454 0.223348 O\n0.639412 0.976215 0.754691 O\n0.102152 0.994546 0.776652 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb",
"density": 4.347673841111185,
"density_atomic": 0.10139307895819635,
"volume": 157.80169775292737,
"volume_molar": 5.939400225219401,
"formula_full": "Li6 Sb2 O8",
"formula_reduced": "Li3SbO4",
"formula_anonymous": "AB3C4",
"energy": -94.71470842,
"energy_per_atom": -5.91966927625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.21870842,
"band_gap": 3.0560000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:41.971000Z",
"spacegroup": 13
},
{
"id": "mp-768745",
"created_at": "2022-09-04T14:48:26.586482Z",
"structure_string": "Hf4 P8 O28\n1.0\n13.060917 0.000000 0.000000\n0.000000 5.226605 0.000000\n0.000000 5.078442 8.349128\nHf P O\n4 8 28\ndirect\n0.150239 0.625110 0.658436 Hf\n0.650239 0.374890 0.841564 Hf\n0.349761 0.625110 0.158436 Hf\n0.849761 0.374890 0.341564 Hf\n0.522349 0.102414 0.199874 P\n0.188679 0.215470 0.068002 P\n0.688679 0.784530 0.431998 P\n0.022349 0.897586 0.300126 P\n0.977651 0.102414 0.699874 P\n0.311321 0.215470 0.568002 P\n0.811321 0.784530 0.931998 P\n0.477651 0.897586 0.800126 P\n0.270512 0.927845 0.583164 O\n0.250563 0.309471 0.167264 O\n0.944740 0.058462 0.345773 O\n0.528679 0.678773 0.763054 O\n0.178773 0.471522 0.895108 O\n0.607490 0.246495 0.074585 O\n0.073048 0.153687 0.134560 O\n0.573048 0.846313 0.365440 O\n0.107490 0.753505 0.425415 O\n0.678773 0.528478 0.604892 O\n0.444740 0.941538 0.154227 O\n0.028679 0.321227 0.736946 O\n0.750563 0.690529 0.332736 O\n0.770512 0.072155 0.916836 O\n0.229488 0.927845 0.083164 O\n0.249437 0.309471 0.667264 O\n0.971321 0.678773 0.263054 O\n0.555260 0.058462 0.845773 O\n0.321227 0.471522 0.395108 O\n0.892510 0.246495 0.574585 O\n0.426952 0.153687 0.634560 O\n0.926952 0.846313 0.865440 O\n0.392510 0.753505 0.925415 O\n0.821227 0.528478 0.104892 O\n0.471321 0.321227 0.236946 O\n0.055260 0.941538 0.654227 O\n0.749437 0.690529 0.832736 O\n0.729488 0.072155 0.416836 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"P",
"O"
],
"chemical_system": "Hf-O-P",
"density": 4.107254237476193,
"density_atomic": 0.070181964869292,
"volume": 569.9469952785823,
"volume_molar": 8.580752578266695,
"formula_full": "Hf4 P8 O28",
"formula_reduced": "HfP2O7",
"formula_anonymous": "AB2C7",
"energy": -348.90274605,
"energy_per_atom": -8.72256865125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.6667460499999,
"band_gap": 5.2102,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.405000Z",
"spacegroup": 14
}
]
}