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=decomposes_to&page=11522",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11520",
"results": [
{
"id": "mp-1028216",
"created_at": "2022-09-04T14:45:23.618182Z",
"structure_string": "Mg14 Zr1 Al1\n1.0\n6.378838 0.083076 0.000000\n-3.117473 5.399621 0.000000\n0.000000 0.000000 10.240120\nMg Zr Al\n14 1 1\ndirect\n0.165310 0.332654 0.625000 Mg\n0.166380 0.833189 0.625000 Mg\n0.664138 0.334720 0.125000 Mg\n0.666034 0.332062 0.625000 Mg\n0.664138 0.829417 0.125000 Mg\n0.666034 0.833970 0.625000 Mg\n0.332433 0.165271 0.372322 Mg\n0.332433 0.165271 0.877678 Mg\n0.332433 0.667163 0.372322 Mg\n0.332433 0.667163 0.877678 Mg\n0.836593 0.168297 0.370582 Mg\n0.836593 0.168297 0.879418 Mg\n0.837301 0.668651 0.375219 Mg\n0.837301 0.668651 0.874781 Mg\n0.160051 0.830025 0.125000 Zr\n0.170398 0.335199 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Al"
],
"chemical_system": "Al-Mg-Zr",
"density": 2.142407233020416,
"density_atomic": 0.04502531311955033,
"volume": 355.3556631025999,
"volume_molar": 13.37501139416872,
"formula_full": "Mg14 Zr1 Al1",
"formula_reduced": "Mg14ZrAl",
"formula_anonymous": "ABC14",
"energy": -34.69502336,
"energy_per_atom": -2.16843896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.69502336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.678000Z",
"spacegroup": 38
},
{
"id": "mp-1331",
"created_at": "2022-09-04T14:47:27.665014Z",
"structure_string": "Y1 Cd2\n1.0\n2.484248 -4.302844 0.000000\n2.484248 4.302844 0.000000\n0.000000 0.000000 3.494704\nY Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 6.972864536510122,
"density_atomic": 0.040154138455149105,
"volume": 74.7120998088629,
"volume_molar": 14.99755938413805,
"formula_full": "Y1 Cd2",
"formula_reduced": "YCd2",
"formula_anonymous": "AB2",
"energy": -9.30765245,
"energy_per_atom": -3.102550816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.30765245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3017522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.664000Z",
"spacegroup": 191
},
{
"id": "mp-1179509",
"created_at": "2022-09-04T14:45:23.484959Z",
"structure_string": "Si20 H20 O30\n1.0\n7.980062 0.000000 0.000000\n3.104363 9.444179 0.000000\n3.542634 0.597401 12.710085\nSi H O\n20 20 30\ndirect\n0.294832 0.196471 0.898391 Si\n0.283912 0.390506 0.666587 Si\n0.620164 0.949102 0.107163 Si\n0.708788 0.483924 0.424002 Si\n0.239900 0.902602 0.675612 Si\n0.816225 0.639671 0.840842 Si\n0.774568 0.158281 0.208179 Si\n0.018255 0.439004 0.197315 Si\n0.787023 0.974839 0.757835 Si\n0.601353 0.500161 0.721121 Si\n0.208973 0.005039 0.202941 Si\n0.463205 0.552990 0.278779 Si\n0.794581 0.284930 0.552216 Si\n0.580427 0.205226 0.929038 Si\n0.194417 0.809261 0.440798 Si\n0.395285 0.688558 0.059795 Si\n0.254417 0.171565 0.516186 Si\n0.932457 0.389087 0.044812 Si\n0.813089 0.769448 0.479004 Si\n0.053663 0.628106 0.016710 Si\n0.153907 0.040662 0.885536 H\n0.154162 0.633630 0.664942 H\n0.998791 0.082277 0.591916 H\n0.536364 0.310813 0.311343 H\n0.010365 0.349702 0.637930 H\n0.089286 0.845733 0.135112 H\n0.148270 0.677634 0.314547 H\n0.706684 0.258682 0.039345 H\n0.009430 0.863391 0.966138 H\n0.987592 0.536868 0.477605 H\n0.075028 0.366818 0.833413 H\n0.585521 0.736387 0.219090 H\n0.635837 0.823382 0.552539 H\n0.764127 0.407786 0.908083 H\n0.739090 0.835869 0.313159 H\n0.840696 0.703410 0.179730 H\n0.553689 0.206923 0.613553 H\n0.464456 0.460094 0.904764 H\n0.986023 0.937272 0.341265 H\n0.285667 0.489389 0.172019 H\n0.278927 0.039485 0.878562 O\n0.124314 0.549262 0.701633 O\n0.736898 0.032766 0.149606 O\n0.878049 0.436337 0.315977 O\n0.007980 0.963325 0.696039 O\n0.719962 0.590940 0.763380 O\n0.005747 0.099406 0.188328 O\n0.436328 0.399625 0.336189 O\n0.747458 0.107079 0.835901 O\n0.786461 0.366774 0.658723 O\n0.214881 0.842260 0.132882 O\n0.237789 0.658285 0.357213 O\n0.010447 0.160782 0.536017 O\n0.777681 0.285571 0.086157 O\n0.983725 0.798774 0.509022 O\n0.267573 0.640228 0.994695 O\n0.125779 0.267044 0.995325 O\n0.145724 0.329542 0.605627 O\n0.934388 0.801322 0.996785 O\n0.860472 0.589445 0.480622 O\n0.202378 0.313377 0.798198 O\n0.654881 0.809109 0.205775 O\n0.297094 0.043120 0.611776 O\n0.857382 0.446978 0.920380 O\n0.823184 0.834801 0.357213 O\n0.971378 0.632952 0.159466 O\n0.686726 0.160615 0.590823 O\n0.565292 0.391217 0.858979 O\n0.112453 0.936115 0.338862 O\n0.365010 0.555286 0.168671 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.8407451533721513,
"density_atomic": 0.07307673069048863,
"volume": 957.8972586565221,
"volume_molar": 8.240845893211008,
"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -434.15413408,
"energy_per_atom": -6.202201915428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.96413408,
"band_gap": 1.5741,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.167000Z",
"spacegroup": 1
},
{
"id": "mp-1077095",
"created_at": "2022-09-04T14:45:23.500773Z",
"structure_string": "Lu1 Cd1 Ni4\n1.0\n0.000000 3.480609 3.480609\n3.480609 0.000000 3.480609\n3.480609 3.480609 0.000000\nLu Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Cd\n0.625658 0.625658 0.123026 Ni\n0.625658 0.123026 0.625658 Ni\n0.123026 0.625658 0.625658 Ni\n0.625658 0.625658 0.625658 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Lu",
"Cd",
"Ni"
],
"chemical_system": "Cd-Lu-Ni",
"density": 10.281346559791048,
"density_atomic": 0.07114682732769587,
"volume": 84.332643146047,
"volume_molar": 8.46438412813907,
"formula_full": "Lu1 Cd1 Ni4",
"formula_reduced": "LuCdNi4",
"formula_anonymous": "ABC4",
"energy": -30.81315766,
"energy_per_atom": -5.135526276666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.81315766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.410000Z",
"spacegroup": 216
},
{
"id": "mp-38685",
"created_at": "2022-09-04T14:45:23.517050Z",
"structure_string": "Ce4 Sb4 O12\n1.0\n0.000000 5.492776 5.492776\n5.492776 0.000000 5.492776\n5.492776 5.492776 0.000000\nCe Sb O\n4 4 12\ndirect\n0.625000 0.125000 0.625000 Ce\n0.125000 0.625000 0.625000 Ce\n0.625000 0.625000 0.625000 Ce\n0.625000 0.625000 0.125000 Ce\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.517861 0.982139 0.517861 O\n0.517861 0.982139 0.982139 O\n0.517861 0.517861 0.982139 O\n0.982139 0.982139 0.517861 O\n0.267861 0.732139 0.732139 O\n0.267861 0.732139 0.267861 O\n0.982139 0.517861 0.982139 O\n0.982139 0.517861 0.517861 O\n0.732139 0.732139 0.267861 O\n0.267861 0.267861 0.732139 O\n0.732139 0.267861 0.732139 O\n0.732139 0.267861 0.267861 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"O"
],
"chemical_system": "Ce-O-Sb",
"density": 6.209960621159653,
"density_atomic": 0.06034264386580774,
"volume": 331.44056538982215,
"volume_molar": 9.979908691757466,
"formula_full": "Ce4 Sb4 O12",
"formula_reduced": "CeSbO3",
"formula_anonymous": "ABC3",
"energy": -149.2822007,
"energy_per_atom": -7.464110035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.0382007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6919811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.483000Z",
"spacegroup": 227
},
{
"id": "mp-557752",
"created_at": "2022-09-04T14:45:23.528737Z",
"structure_string": "Cs2 H2 S2 O8\n1.0\n5.946458 0.000000 0.000000\n0.000000 5.603252 0.000000\n0.000000 1.286701 7.182838\nCs H S O\n2 2 2 8\ndirect\n0.250000 0.986150 0.715285 Cs\n0.750000 0.013850 0.284715 Cs\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.750000 0.454363 0.759341 S\n0.250000 0.545637 0.240659 S\n0.456736 0.622335 0.116850 O\n0.543264 0.377665 0.883150 O\n0.750000 0.312598 0.610778 O\n0.043264 0.622335 0.116850 O\n0.956736 0.377665 0.883150 O\n0.250000 0.281985 0.298708 O\n0.250000 0.687402 0.389222 O\n0.750000 0.718015 0.701292 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cs",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S",
"density": 3.191295439697843,
"density_atomic": 0.058496981074977965,
"volume": 239.3285900011768,
"volume_molar": 10.294788977710109,
"formula_full": "Cs2 H2 S2 O8",
"formula_reduced": "CsHSO4",
"formula_anonymous": "ABCD4",
"energy": -83.77841215,
"energy_per_atom": -5.984172296428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28241215,
"band_gap": 5.564399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.367000Z",
"spacegroup": 11
},
{
"id": "mp-1203630",
"created_at": "2022-09-04T14:45:23.532152Z",
"structure_string": "Ca13 Ge22 Au50\n1.0\n-7.474000 7.474000 7.474000\n7.474000 -7.474000 7.474000\n7.474000 7.474000 -7.474000\nCa Ge Au\n13 22 50\ndirect\n0.000000 0.000000 0.000000 Ca\n0.306245 0.117466 0.811221 Ca\n0.693755 0.882534 0.188779 Ca\n0.693755 0.504976 0.811221 Ca\n0.306245 0.495024 0.188779 Ca\n0.117466 0.811221 0.306245 Ca\n0.882534 0.188779 0.693755 Ca\n0.504976 0.811221 0.693755 Ca\n0.495024 0.188779 0.306245 Ca\n0.811221 0.306245 0.117466 Ca\n0.188779 0.693755 0.882534 Ca\n0.811221 0.693755 0.504976 Ca\n0.188779 0.306245 0.495024 Ca\n0.086682 0.856209 0.769527 Ge\n0.913318 0.143791 0.230473 Ge\n0.913318 0.682845 0.769527 Ge\n0.086682 0.317155 0.230473 Ge\n0.856209 0.769527 0.086682 Ge\n0.143791 0.230473 0.913318 Ge\n0.682845 0.769527 0.913318 Ge\n0.317155 0.230473 0.086682 Ge\n0.769527 0.086682 0.856209 Ge\n0.230473 0.913318 0.143791 Ge\n0.769527 0.913318 0.682845 Ge\n0.230473 0.086682 0.317155 Ge\n0.300961 0.500000 0.800961 Ge\n0.699039 0.500000 0.199039 Ge\n0.500000 0.800961 0.300961 Ge\n0.500000 0.199039 0.699039 Ge\n0.800961 0.300961 0.500000 Ge\n0.199039 0.699039 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.093022 0.859900 0.559881 Au\n0.699981 0.140100 0.233122 Au\n0.906978 0.466859 0.766878 Au\n0.300019 0.533141 0.440119 Au\n0.859900 0.559881 0.093022 Au\n0.140100 0.233122 0.699981 Au\n0.466859 0.766878 0.906978 Au\n0.533141 0.440119 0.300019 Au\n0.559881 0.093022 0.859900 Au\n0.233122 0.699981 0.140100 Au\n0.766878 0.906978 0.466859 Au\n0.440119 0.300019 0.533141 Au\n0.906978 0.140100 0.440119 Au\n0.300019 0.859900 0.766878 Au\n0.093022 0.533141 0.233122 Au\n0.699981 0.466859 0.559881 Au\n0.140100 0.440119 0.906978 Au\n0.859900 0.766878 0.300019 Au\n0.533141 0.233122 0.093022 Au\n0.466859 0.559881 0.699981 Au\n0.440119 0.906978 0.140100 Au\n0.766878 0.300019 0.859900 Au\n0.233122 0.093022 0.533141 Au\n0.559881 0.699981 0.466859 Au\n0.354707 0.952031 0.597324 Au\n0.645293 0.047969 0.402676 Au\n0.645293 0.242617 0.597324 Au\n0.354707 0.757383 0.402676 Au\n0.952031 0.597324 0.354707 Au\n0.047969 0.402676 0.645293 Au\n0.242617 0.597324 0.645293 Au\n0.757383 0.402676 0.354707 Au\n0.597324 0.354707 0.952031 Au\n0.402676 0.645293 0.047969 Au\n0.597324 0.645293 0.242617 Au\n0.402676 0.354707 0.757383 Au\n0.000000 0.000000 0.716629 Au\n0.716629 0.000000 0.000000 Au\n0.000000 0.716629 0.000000 Au\n0.283371 0.283371 0.283371 Au\n0.000000 0.000000 0.283371 Au\n0.283371 0.000000 0.000000 Au\n0.000000 0.283371 0.000000 Au\n0.716629 0.716629 0.716629 Au\n0.600375 0.000000 0.600375 Au\n0.399625 0.000000 0.399625 Au\n0.000000 0.600375 0.600375 Au\n0.000000 0.399625 0.399625 Au\n0.600375 0.600375 0.000000 Au\n0.399625 0.399625 0.000000 Au\n",
"nsites": 85,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Au"
],
"chemical_system": "Au-Ca-Ge",
"density": 11.899547515102757,
"density_atomic": 0.05089787535650021,
"volume": 1670.0107696960001,
"volume_molar": 11.831811677441475,
"formula_full": "Ca13 Ge22 Au50",
"formula_reduced": "Ca13(Ge11Au25)2",
"formula_anonymous": "A13B22C50",
"energy": -320.92463837,
"energy_per_atom": -3.7755839808235296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.92463837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5395396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.377000Z",
"spacegroup": 204
},
{
"id": "mp-1206682",
"created_at": "2022-09-04T14:45:23.539796Z",
"structure_string": "Sm1 Ni1 Bi1\n1.0\n0.000000 3.284885 3.284885\n3.284885 0.000000 3.284885\n3.284885 3.284885 0.000000\nSm Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sm",
"Ni",
"Bi"
],
"chemical_system": "Bi-Ni-Sm",
"density": 9.791968093772564,
"density_atomic": 0.0423185471116251,
"volume": 70.89090256541171,
"volume_molar": 14.230499795078481,
"formula_full": "Sm1 Ni1 Bi1",
"formula_reduced": "SmNiBi",
"formula_anonymous": "ABC",
"energy": -16.39270192,
"energy_per_atom": -5.464233973333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.39270192,
"band_gap": 0.2492999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.839000Z",
"spacegroup": 216
},
{
"id": "mp-774608",
"created_at": "2022-09-04T14:45:23.541297Z",
"structure_string": "V3 Fe2 Sb1 P6 O24\n1.0\n7.460359 -4.358389 0.000000\n7.460359 4.358389 0.000000\n4.914161 0.000000 7.106584\nV Fe Sb P O\n3 2 1 6 24\ndirect\n0.357035 0.357035 0.357035 V\n0.142918 0.142918 0.142918 V\n0.641218 0.641218 0.641218 V\n0.004997 0.004997 0.004997 Fe\n0.499498 0.499498 0.499498 Fe\n0.857337 0.857337 0.857337 Sb\n0.746813 0.043881 0.454980 P\n0.043881 0.454980 0.746813 P\n0.454980 0.746813 0.043881 P\n0.539391 0.252017 0.956537 P\n0.956537 0.539391 0.252017 P\n0.252017 0.956537 0.539391 P\n0.885659 0.499842 0.686546 O\n0.499842 0.686546 0.885659 O\n0.686546 0.885659 0.499842 O\n0.909302 0.058664 0.262945 O\n0.812230 0.009960 0.614269 O\n0.590049 0.238625 0.443092 O\n0.058664 0.262945 0.909302 O\n0.238625 0.443092 0.590049 O\n0.389027 0.183591 0.994150 O\n0.443092 0.590049 0.238625 O\n0.742022 0.084287 0.941854 O\n0.994150 0.389027 0.183591 O\n0.009960 0.614269 0.812230 O\n0.262945 0.909302 0.058664 O\n0.562630 0.405800 0.759149 O\n0.614269 0.812230 0.009960 O\n0.759149 0.562630 0.405800 O\n0.941854 0.742022 0.084287 O\n0.405800 0.759149 0.562630 O\n0.183591 0.994150 0.389027 O\n0.084287 0.941854 0.742022 O\n0.308093 0.112187 0.509410 O\n0.509410 0.308093 0.112187 O\n0.112187 0.509410 0.308093 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb-V",
"density": 3.4353977230850385,
"density_atomic": 0.0778979259915131,
"volume": 462.1432411938947,
"volume_molar": 7.730810138200734,
"formula_full": "V3 Fe2 Sb1 P6 O24",
"formula_reduced": "V3Fe2Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.23383062000005,
"energy_per_atom": -8.006495295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.13383062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0031533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.580000Z",
"spacegroup": 146
},
{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 H\n0.852270 0.100157 0.058297 H\n0.211416 0.544673 0.515336 H\n0.288584 0.455327 0.015336 H\n0.711416 0.955327 0.484664 H\n0.788584 0.044673 0.984664 H\n0.063652 0.507935 0.455125 H\n0.436348 0.492065 0.955125 H\n0.563652 0.992065 0.544875 H\n0.936348 0.007935 0.044875 H\n0.117603 0.079651 0.446582 H\n0.382397 0.920349 0.946582 H\n0.617603 0.420349 0.553418 H\n0.882397 0.579651 0.053418 H\n0.141910 0.011269 0.517552 H\n0.358090 0.988731 0.017552 H\n0.641910 0.488731 0.482448 H\n0.858090 0.511269 0.982448 H\n0.015352 0.992536 0.444381 H\n0.484648 0.007464 0.944381 H\n0.515352 0.507464 0.555619 H\n0.984648 0.492536 0.055619 H\n0.857332 0.833514 0.431161 H\n0.642668 0.166486 0.931161 H\n0.357332 0.666486 0.568839 H\n0.142668 0.333514 0.068839 H\n0.968451 0.750426 0.445747 H\n0.531549 0.249574 0.945747 H\n0.468451 0.749574 0.554253 H\n0.031549 0.250426 0.054253 H\n0.812013 0.774444 0.505605 H\n0.687987 0.225556 0.005605 H\n0.312013 0.725556 0.494395 H\n0.187987 0.274444 0.994395 H\n0.968359 0.755697 0.016015 H\n0.531641 0.244303 0.516015 H\n0.468359 0.744303 0.983985 H\n0.031641 0.255697 0.483985 H\n0.041563 0.850585 0.014287 H\n0.458437 0.149415 0.514287 H\n0.541563 0.649415 0.985713 H\n0.958437 0.350585 0.485713 H\n0.073743 0.787460 0.937547 H\n0.426257 0.212540 0.437547 H\n0.573743 0.712540 0.062453 H\n0.926257 0.287460 0.562453 H\n0.443273 0.817041 0.273151 H\n0.056727 0.182959 0.773151 H\n0.943273 0.682959 0.726849 H\n0.556727 0.317041 0.226849 H\n0.568675 0.822325 0.199099 H\n0.931325 0.177675 0.699099 H\n0.068675 0.677675 0.800901 H\n0.431325 0.322325 0.300901 H\n0.557585 0.901300 0.262995 H\n0.942415 0.098700 0.762995 H\n0.057585 0.598700 0.737005 H\n0.442415 0.401300 0.237005 H\n0.409902 0.883634 0.201976 H\n0.090098 0.116366 0.701976 H\n0.909902 0.616366 0.798024 H\n0.590098 0.383634 0.298024 H\n0.612633 0.628768 0.233651 H\n0.887367 0.371232 0.733651 H\n0.112633 0.871232 0.766349 H\n0.387367 0.128768 0.266349 H\n0.454888 0.566334 0.233545 H\n0.045112 0.433666 0.733545 H\n0.954888 0.933666 0.766455 H\n0.545112 0.066334 0.266455 H\n0.462675 0.649641 0.292065 H\n0.037325 0.350359 0.792065 H\n0.962675 0.850359 0.707935 H\n0.537325 0.149641 0.207935 H\n0.580194 0.567241 0.308553 H\n0.919806 0.432759 0.808553 H\n0.080194 0.932759 0.691447 H\n0.419806 0.067241 0.191447 H\n0.248471 0.503773 0.350019 H\n0.251529 0.496227 0.850019 H\n0.748471 0.996227 0.649981 H\n0.751529 0.003773 0.149981 H\n0.305948 0.442283 0.427791 H\n0.194052 0.557717 0.927791 H\n0.805948 0.057717 0.572209 H\n0.694052 0.942283 0.072209 H\n0.397575 0.536052 0.414032 H\n0.102425 0.463948 0.914032 H\n0.897575 0.963948 0.585968 H\n0.602425 0.036052 0.085968 H\n0.224031 0.988545 0.351663 H\n0.275969 0.011455 0.851663 H\n0.724031 0.511455 0.648337 H\n0.775969 0.488545 0.148337 H\n0.244598 0.914085 0.422944 H\n0.255402 0.085915 0.922944 H\n0.744598 0.585915 0.577056 H\n0.755402 0.414085 0.077056 H\n0.359447 0.002517 0.428497 H\n0.140553 0.997483 0.928497 H\n0.859447 0.497483 0.571503 H\n0.640553 0.502517 0.071503 H\n0.745379 0.664447 0.421065 H\n0.754621 0.335553 0.921064 H\n0.245379 0.835553 0.578936 H\n0.254621 0.164447 0.078936 H\n0.785959 0.727451 0.341721 H\n0.714041 0.272549 0.841721 H\n0.285959 0.772549 0.658279 H\n0.214041 0.227451 0.158279 H\n0.629368 0.751143 0.404653 H\n0.870632 0.248857 0.904653 H\n0.129368 0.748857 0.595347 H\n0.370632 0.251143 0.095347 H\n0.868951 0.888622 0.913054 H\n0.631049 0.111378 0.413054 H\n0.368951 0.611378 0.086946 H\n0.131049 0.388622 0.586946 H\n0.758369 0.840628 0.986565 H\n0.741631 0.159372 0.486565 H\n0.258369 0.659372 0.013435 H\n0.241631 0.340628 0.513435 H\n0.809943 0.787632 0.902044 H\n0.690057 0.212368 0.402044 H\n0.309943 0.712368 0.097956 H\n0.190057 0.287632 0.597956 H\n0.287534 0.503904 0.409579 C\n0.212466 0.496096 0.909579 C\n0.787534 0.996096 0.590421 C\n0.712466 0.003904 0.090421 C\n0.246134 0.978343 0.412574 C\n0.253866 0.021657 0.912574 C\n0.746134 0.521657 0.587426 C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 N\n0.946303 0.782795 0.164488 O\n0.553697 0.217205 0.664488 O\n0.446303 0.717205 0.835512 O\n0.053697 0.282795 0.335512 O\n0.848473 0.649757 0.211384 O\n0.651527 0.350243 0.711384 O\n0.348473 0.850243 0.788616 O\n0.151527 0.149757 0.288616 O\n0.662387 0.740759 0.145365 O\n0.837613 0.259241 0.645365 O\n0.162387 0.759241 0.854635 O\n0.337613 0.240759 0.354635 O\n0.884762 0.678198 0.068214 O\n0.615238 0.321802 0.568214 O\n0.384762 0.821802 0.931786 O\n0.115238 0.178198 0.431786 O\n0.103072 0.797756 0.314301 O\n0.396928 0.202244 0.814301 O\n0.603072 0.702244 0.685699 O\n0.896928 0.297756 0.185699 O\n0.853962 0.895526 0.272816 O\n0.646038 0.104474 0.772816 O\n0.353962 0.604474 0.727184 O\n0.146038 0.395526 0.227184 O\n0.919754 0.034551 0.317432 O\n0.580246 0.965449 0.817432 O\n0.419754 0.465449 0.682568 O\n0.080246 0.534551 0.182568 O\n0.637956 0.984870 0.313020 O\n0.862044 0.015130 0.813020 O\n0.137956 0.515130 0.686980 O\n0.362044 0.484870 0.186980 O\n0.836385 0.934960 0.413056 O\n0.663615 0.065040 0.913056 O\n0.336385 0.565040 0.586944 O\n0.163615 0.434960 0.086944 O\n0.161531 0.906523 0.196971 O\n0.338469 0.093477 0.696971 O\n0.661532 0.593477 0.803029 O\n0.838468 0.406523 0.303029 O\n0.074421 0.046444 0.168235 O\n0.425579 0.953556 0.668235 O\n0.574421 0.453556 0.831765 O\n0.925579 0.546444 0.331765 O\n0.083417 0.947499 0.061097 O\n0.416583 0.052501 0.561097 O\n0.583417 0.552501 0.938903 O\n0.916583 0.447499 0.438903 O\n0.336892 0.997227 0.122209 O\n0.163108 0.002773 0.622209 O\n0.836892 0.502773 0.877791 O\n0.663108 0.497227 0.377791 O\n0.156717 0.653117 0.288407 O\n0.343283 0.346883 0.788407 O\n0.656717 0.846883 0.711593 O\n0.843283 0.153117 0.211593 O\n0.376347 0.739371 0.329884 O\n0.123653 0.260629 0.829884 O\n0.876347 0.760629 0.670116 O\n0.623653 0.239371 0.170116 O\n0.156701 0.707696 0.424720 O\n0.343299 0.292304 0.924720 O\n0.656701 0.792304 0.575280 O\n0.843299 0.207696 0.075280 O\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.5699222606788716,
"density_atomic": 0.10115167206589575,
"volume": 2530.8528744164264,
"volume_molar": 5.953575098666533,
"formula_full": "Al8 P16 H128 C16 N24 O64",
"formula_reduced": "AlP2H16C2N3O8",
"formula_anonymous": "AB2C2D3E8F16",
"energy": -1544.32624196,
"energy_per_atom": -6.03252438265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1491.69424196,
"band_gap": 4.8646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-694982",
"created_at": "2022-09-04T14:45:23.488890Z",
"structure_string": "Sr4 La4 Mg2 Ti6 O24\n1.0\n5.618704 0.000000 0.000000\n0.000000 5.603983 0.000000\n0.000000 0.021719 15.770340\nSr La Mg Ti O\n4 4 2 6 24\ndirect\n0.000955 0.996892 0.122543 Sr\n0.499045 0.496892 0.122543 Sr\n0.500955 0.503108 0.877457 Sr\n0.999045 0.003108 0.877457 Sr\n0.014888 0.982436 0.617359 La\n0.485112 0.482436 0.617359 La\n0.514888 0.517564 0.382641 La\n0.985112 0.017564 0.382641 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Ti\n0.509725 0.988044 0.749399 Ti\n0.500000 0.000000 0.000000 Ti\n0.490275 0.011956 0.250601 Ti\n0.990275 0.488044 0.749399 Ti\n0.009725 0.511956 0.250601 Ti\n0.052423 0.502175 0.875442 O\n0.081494 0.486021 0.368150 O\n0.243043 0.236452 0.232032 O\n0.239275 0.248266 0.729733 O\n0.246151 0.245987 0.012562 O\n0.231973 0.231897 0.523714 O\n0.256957 0.736452 0.232032 O\n0.253849 0.745987 0.012562 O\n0.260725 0.748266 0.729733 O\n0.268027 0.731897 0.523714 O\n0.447577 0.002175 0.875442 O\n0.418506 0.986021 0.368150 O\n0.581494 0.013979 0.631850 O\n0.552423 0.997825 0.124558 O\n0.739275 0.251734 0.270267 O\n0.743043 0.263548 0.767968 O\n0.746151 0.254013 0.987438 O\n0.731973 0.268103 0.476286 O\n0.753849 0.754013 0.987438 O\n0.768027 0.768103 0.476286 O\n0.756957 0.763548 0.767968 O\n0.760725 0.751734 0.270267 O\n0.947577 0.497825 0.124558 O\n0.918506 0.513979 0.631850 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "La-Mg-O-Sr-Ti",
"density": 5.437118148726574,
"density_atomic": 0.08055378880297656,
"volume": 496.562614799342,
"volume_molar": 7.475924906188242,
"formula_full": "Sr4 La4 Mg2 Ti6 O24",
"formula_reduced": "Sr2La2MgTi3O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -339.5883109,
"energy_per_atom": -8.489707772500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.1003109,
"band_gap": 1.8857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.462000Z",
"spacegroup": 14
},
{
"id": "mp-1217129",
"created_at": "2022-09-04T14:45:23.501889Z",
"structure_string": "Ti3 Nb1 O8\n1.0\n2.986066 0.000000 0.000000\n0.000000 4.728123 0.000000\n0.000000 0.099377 9.458340\nTi Nb O\n3 1 8\ndirect\n0.500000 0.496888 0.240600 Ti\n0.500000 0.503112 0.759400 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.500000 0.788339 0.394067 O\n0.500000 0.807533 0.904103 O\n0.500000 0.192467 0.095897 O\n0.500000 0.211661 0.605933 O\n0.000000 0.691116 0.149508 O\n0.000000 0.698768 0.655558 O\n0.000000 0.301232 0.344442 O\n0.000000 0.308884 0.850492 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.532591854492285,
"density_atomic": 0.08986242949988948,
"volume": 133.53745349178166,
"volume_molar": 6.701511180495522,
"formula_full": "Ti3 Nb1 O8",
"formula_reduced": "Ti3NbO8",
"formula_anonymous": "AB3C8",
"energy": -113.25358334,
"energy_per_atom": -9.437798611666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.75758334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4118404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.171000Z",
"spacegroup": 10
}
]
}