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=11543",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11541",
"results": [
{
"id": "mp-773173",
"created_at": "2022-09-04T14:45:34.640070Z",
"structure_string": "Ta8 Co16 O36\n1.0\n5.198349 0.000000 0.000000\n0.001005 8.942252 0.000000\n0.002467 0.001179 14.564189\nTa Co O\n8 16 36\ndirect\n0.999864 0.023538 0.855360 Ta\n0.998493 0.976557 0.644848 Ta\n0.500540 0.474528 0.354338 Ta\n0.498933 0.525421 0.145519 Ta\n0.498940 0.523605 0.644673 Ta\n0.499710 0.476444 0.855255 Ta\n0.999232 0.025140 0.354584 Ta\n0.999320 0.974303 0.145924 Ta\n0.999931 0.336223 0.691799 Co\n0.999964 0.664178 0.807806 Co\n0.996240 0.662704 0.501291 Co\n0.996383 0.337600 0.998250 Co\n0.502852 0.163101 0.498414 Co\n0.502911 0.837196 0.001745 Co\n0.501063 0.834848 0.311969 Co\n0.504040 0.165022 0.186768 Co\n0.500021 0.835769 0.807888 Co\n0.499815 0.163605 0.691448 Co\n0.496586 0.162458 0.998545 Co\n0.496038 0.838194 0.501865 Co\n0.003320 0.337249 0.498244 Co\n0.003019 0.663010 0.001671 Co\n0.003530 0.663273 0.313359 Co\n0.002833 0.334651 0.187156 Co\n0.853804 0.145830 0.250711 O\n0.854886 0.853905 0.249578 O\n0.836457 0.168272 0.926787 O\n0.836452 0.831523 0.573309 O\n0.828880 0.493038 0.586893 O\n0.828700 0.506532 0.913450 O\n0.826521 0.159475 0.595991 O\n0.827034 0.839857 0.903811 O\n0.784997 0.500479 0.249653 O\n0.716653 0.999945 0.750121 O\n0.669935 0.338288 0.097544 O\n0.669537 0.661536 0.402510 O\n0.673135 0.993392 0.413979 O\n0.673454 0.006325 0.086293 O\n0.664760 0.331778 0.426998 O\n0.664464 0.668258 0.073087 O\n0.644049 0.353479 0.749901 O\n0.644791 0.645934 0.749907 O\n0.353848 0.646173 0.249148 O\n0.353598 0.354486 0.250885 O\n0.336371 0.668598 0.573152 O\n0.336524 0.331756 0.926811 O\n0.329063 0.007343 0.587178 O\n0.328838 0.993509 0.913485 O\n0.326112 0.340664 0.595939 O\n0.327015 0.660071 0.903778 O\n0.286485 0.000537 0.250218 O\n0.216546 0.500086 0.750079 O\n0.170183 0.161528 0.097735 O\n0.169512 0.838535 0.402554 O\n0.172927 0.493350 0.086205 O\n0.172508 0.506717 0.413454 O\n0.164569 0.168182 0.426887 O\n0.164710 0.831687 0.073243 O\n0.144185 0.146283 0.750024 O\n0.144921 0.854029 0.749985 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Ta",
"density": 7.276017200231666,
"density_atomic": 0.08862425685730049,
"volume": 677.015550004665,
"volume_molar": 6.795138231394852,
"formula_full": "Ta8 Co16 O36",
"formula_reduced": "Ta2Co4O9",
"formula_anonymous": "A2B4C9",
"energy": -521.05738391,
"energy_per_atom": -8.684289731833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.11738391,
"band_gap": 1.7211000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9933392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.007000Z",
"spacegroup": 30
},
{
"id": "mp-758525",
"created_at": "2022-09-04T14:45:34.640296Z",
"structure_string": "Li1 Mn3 P4 O16\n1.0\n5.910010 0.000000 0.000000\n0.000000 4.806047 0.000000\n0.000000 0.155209 9.851996\nLi Mn P O\n1 3 4 16\ndirect\n0.500000 0.955861 0.729609 Li\n0.000000 0.064181 0.279328 Mn\n0.000000 0.465212 0.775381 Mn\n0.500000 0.551106 0.214679 Mn\n0.500000 0.081443 0.402982 P\n0.500000 0.420596 0.907344 P\n0.000000 0.592698 0.091417 P\n0.000000 0.902910 0.600083 P\n0.500000 0.134127 0.551465 O\n0.298198 0.234493 0.325424 O\n0.701802 0.234493 0.325424 O\n0.000000 0.217502 0.622999 O\n0.000000 0.275031 0.111461 O\n0.500000 0.322390 0.059325 O\n0.289688 0.287227 0.836139 O\n0.710312 0.287227 0.836139 O\n0.000000 0.673008 0.939996 O\n0.797638 0.734614 0.166319 O\n0.202362 0.734614 0.166319 O\n0.500000 0.734891 0.897079 O\n0.500000 0.767129 0.375210 O\n0.802995 0.741024 0.672406 O\n0.197005 0.741024 0.672406 O\n0.000000 0.853082 0.445951 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.27344350544583,
"density_atomic": 0.08576513697078035,
"volume": 279.8339843866471,
"volume_molar": 7.021665180866796,
"formula_full": "Li1 Mn3 P4 O16",
"formula_reduced": "LiMn3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -186.26620051,
"energy_per_atom": -7.761091687916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.27020051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.665000Z",
"spacegroup": 6
},
{
"id": "mp-3585",
"created_at": "2022-09-04T14:45:34.670784Z",
"structure_string": "La1 Si2 Ir2\n1.0\n-2.073100 2.073100 5.179429\n2.073100 -2.073100 5.179429\n2.073100 2.073100 -5.179429\nLa Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.627129 0.627129 0.000000 Si\n0.372871 0.372871 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Si",
"Ir"
],
"chemical_system": "Ir-La-Si",
"density": 10.807568715981125,
"density_atomic": 0.0561548957894606,
"volume": 89.03943155279477,
"volume_molar": 10.724159800026309,
"formula_full": "La1 Si2 Ir2",
"formula_reduced": "La(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -38.59908021,
"energy_per_atom": -7.719816042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.74108021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.514000Z",
"spacegroup": 139
},
{
"id": "mp-862860",
"created_at": "2022-09-04T14:45:35.094815Z",
"structure_string": "Ac1 In1 Au2\n1.0\n0.000000 3.726970 3.726970\n3.726970 0.000000 3.726970\n3.726970 3.726970 0.000000\nAc In Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"In",
"Au"
],
"chemical_system": "Ac-Au-In",
"density": 11.800009405594036,
"density_atomic": 0.03863334432755902,
"volume": 103.53750289090576,
"volume_molar": 15.587935408698534,
"formula_full": "Ac1 In1 Au2",
"formula_reduced": "AcInAu2",
"formula_anonymous": "ABC2",
"energy": -16.03546213,
"energy_per_atom": -4.0088655325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.03546213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.474000Z",
"spacegroup": 225
},
{
"id": "mp-680576",
"created_at": "2022-09-04T14:45:34.506507Z",
"structure_string": "Ti24 Se12\n1.0\n3.464704 0.000000 0.000000\n0.000000 9.510609 0.000000\n0.000000 0.000000 17.949303\nTi Se\n24 12\ndirect\n0.750000 0.888857 0.986634 Ti\n0.750000 0.387030 0.030881 Ti\n0.750000 0.418248 0.645863 Ti\n0.250000 0.541550 0.160250 Ti\n0.750000 0.611143 0.486634 Ti\n0.250000 0.958450 0.660250 Ti\n0.750000 0.081752 0.145863 Ti\n0.250000 0.887030 0.469119 Ti\n0.250000 0.581752 0.354137 Ti\n0.250000 0.254391 0.270788 Ti\n0.750000 0.754391 0.229212 Ti\n0.750000 0.150215 0.893407 Ti\n0.250000 0.650215 0.606593 Ti\n0.750000 0.745609 0.729212 Ti\n0.250000 0.612970 0.969119 Ti\n0.250000 0.245609 0.770788 Ti\n0.250000 0.849785 0.106593 Ti\n0.250000 0.918248 0.854137 Ti\n0.750000 0.349785 0.393407 Ti\n0.250000 0.111143 0.013366 Ti\n0.750000 0.458450 0.839750 Ti\n0.250000 0.388857 0.513366 Ti\n0.750000 0.112970 0.530881 Ti\n0.750000 0.041550 0.339750 Ti\n0.250000 0.282145 0.127615 Se\n0.750000 0.031258 0.761539 Se\n0.750000 0.468742 0.261539 Se\n0.250000 0.531258 0.738461 Se\n0.750000 0.717855 0.872385 Se\n0.250000 0.968742 0.238461 Se\n0.250000 0.217855 0.627615 Se\n0.750000 0.782145 0.372385 Se\n0.750000 0.660183 0.074995 Se\n0.250000 0.339817 0.925005 Se\n0.250000 0.160183 0.425005 Se\n0.750000 0.839817 0.574995 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.8855395017182275,
"density_atomic": 0.06086679681065628,
"volume": 591.455471395815,
"volume_molar": 9.893966950049313,
"formula_full": "Ti24 Se12",
"formula_reduced": "Ti2Se",
"formula_anonymous": "AB2",
"energy": -266.76684733,
"energy_per_atom": -7.410190203611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.10284733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.818000Z",
"spacegroup": 62
},
{
"id": "mp-1202007",
"created_at": "2022-09-04T14:45:34.538264Z",
"structure_string": "Sn12 S28\n1.0\n6.665407 11.561355 0.000000\n-6.665407 11.561355 0.000000\n0.000000 5.086255 15.473046\nSn S\n12 28\ndirect\n0.734623 0.414018 0.261180 Sn\n0.585982 0.265377 0.238820 Sn\n0.265377 0.585982 0.738820 Sn\n0.414018 0.734623 0.761180 Sn\n0.747246 0.677860 0.259245 Sn\n0.322140 0.252754 0.240755 Sn\n0.252754 0.322140 0.740755 Sn\n0.677860 0.747246 0.759245 Sn\n0.010773 0.400699 0.261527 Sn\n0.599301 0.989227 0.238473 Sn\n0.989227 0.599301 0.738473 Sn\n0.400699 0.010773 0.761527 Sn\n0.854655 0.520261 0.154871 S\n0.479739 0.145345 0.345129 S\n0.145345 0.479739 0.845129 S\n0.520261 0.854655 0.654871 S\n0.929063 0.581692 0.321824 S\n0.418308 0.070937 0.178176 S\n0.070937 0.418308 0.678176 S\n0.581692 0.929063 0.821824 S\n0.609319 0.595603 0.323942 S\n0.404397 0.390681 0.176058 S\n0.390681 0.404397 0.676058 S\n0.595603 0.609319 0.823942 S\n0.914918 0.274099 0.322481 S\n0.725901 0.085082 0.177519 S\n0.085082 0.725901 0.677519 S\n0.274099 0.914918 0.822481 S\n0.711175 0.838102 0.135415 S\n0.161898 0.288825 0.364585 S\n0.288825 0.161898 0.864585 S\n0.838102 0.711175 0.635415 S\n0.690732 0.380546 0.136990 S\n0.619454 0.309268 0.363010 S\n0.309268 0.619454 0.863010 S\n0.380546 0.690732 0.636990 S\n0.647321 0.829173 0.362079 S\n0.170827 0.352679 0.137921 S\n0.352679 0.170827 0.637921 S\n0.829173 0.647321 0.862079 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 1.617088086990735,
"density_atomic": 0.016773309824647017,
"volume": 2384.7410211920874,
"volume_molar": 35.903115264412236,
"formula_full": "Sn12 S28",
"formula_reduced": "Sn3S7",
"formula_anonymous": "A3B7",
"energy": -178.67785824000003,
"energy_per_atom": -4.4669464560000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.59385824000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0120332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.383000Z",
"spacegroup": 15
},
{
"id": "mp-980204",
"created_at": "2022-09-04T14:45:34.565662Z",
"structure_string": "Ti1 P3\n1.0\n-1.816126 1.816126 4.415400\n1.816126 -1.816126 4.415400\n1.816126 1.816126 -4.415400\nTi P\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"P"
],
"chemical_system": "P-Ti",
"density": 4.0132260512754545,
"density_atomic": 0.06866540641266641,
"volume": 58.25349632332675,
"volume_molar": 8.770268865530404,
"formula_full": "Ti1 P3",
"formula_reduced": "TiP3",
"formula_anonymous": "AB3",
"energy": -24.36645243,
"energy_per_atom": -6.0916131075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.36645243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.208000Z",
"spacegroup": 139
},
{
"id": "mp-1191197",
"created_at": "2022-09-04T14:45:34.595907Z",
"structure_string": "Sr4 Ga6 Au12\n1.0\n7.852305 -4.281552 0.000000\n7.852305 4.281552 0.000000\n5.517744 0.000000 7.038813\nSr Ga Au\n4 6 12\ndirect\n0.410324 0.410324 0.410324 Sr\n0.910324 0.910324 0.910324 Sr\n0.589676 0.589676 0.589676 Sr\n0.089676 0.089676 0.089676 Sr\n0.053450 0.250000 0.446550 Ga\n0.446550 0.053450 0.250000 Ga\n0.250000 0.446550 0.053450 Ga\n0.946550 0.750000 0.553450 Ga\n0.553450 0.946550 0.750000 Ga\n0.750000 0.553450 0.946550 Ga\n0.975088 0.365541 0.705095 Au\n0.705095 0.975088 0.365541 Au\n0.365541 0.705095 0.975088 Au\n0.205095 0.865541 0.475088 Au\n0.475088 0.205095 0.865541 Au\n0.865541 0.475088 0.205095 Au\n0.024912 0.634459 0.294905 Au\n0.294905 0.024912 0.634459 Au\n0.634459 0.294905 0.024912 Au\n0.794905 0.134459 0.524912 Au\n0.524912 0.794905 0.134459 Au\n0.134459 0.524912 0.794905 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Sr",
"density": 10.990079641968695,
"density_atomic": 0.046483077602377985,
"volume": 473.2905206533597,
"volume_molar": 12.955555162491907,
"formula_full": "Sr4 Ga6 Au12",
"formula_reduced": "Sr2(GaAu2)3",
"formula_anonymous": "A2B3C6",
"energy": -76.53792522,
"energy_per_atom": -3.4789966009090914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.53792522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.231000Z",
"spacegroup": 167
},
{
"id": "mp-29500",
"created_at": "2022-09-04T14:45:34.641986Z",
"structure_string": "Ge14 F32\n1.0\n3.879243 9.214254 0.000000\n-3.879243 9.214254 0.000000\n0.000000 0.118724 10.434888\nGe F\n14 32\ndirect\n0.928052 0.767693 0.027517 Ge\n0.767693 0.928052 0.527517 Ge\n0.735807 0.392920 0.590106 Ge\n0.392920 0.735807 0.090106 Ge\n0.265647 0.564878 0.407393 Ge\n0.564878 0.265647 0.907393 Ge\n0.332860 0.231152 0.192070 Ge\n0.231152 0.332860 0.692070 Ge\n0.232955 0.035621 0.457342 Ge\n0.035621 0.232955 0.957342 Ge\n0.763207 0.640880 0.303833 Ge\n0.640880 0.763207 0.803833 Ge\n0.177338 0.824403 0.751819 Ge\n0.824403 0.177338 0.251819 Ge\n0.972795 0.871814 0.799889 F\n0.871814 0.972795 0.299889 F\n0.054311 0.065824 0.813338 F\n0.065824 0.054311 0.313338 F\n0.300897 0.590181 0.698969 F\n0.590181 0.300897 0.198969 F\n0.273907 0.729839 0.918388 F\n0.729839 0.273907 0.418388 F\n0.078586 0.925212 0.594153 F\n0.925212 0.078586 0.094153 F\n0.379001 0.787495 0.713705 F\n0.787495 0.379001 0.213705 F\n0.765355 0.782628 0.652187 F\n0.782628 0.765355 0.152187 F\n0.202094 0.484221 0.262828 F\n0.484221 0.202094 0.762828 F\n0.020596 0.677703 0.481170 F\n0.677703 0.020596 0.981170 F\n0.376514 0.346219 0.492375 F\n0.346219 0.376514 0.992375 F\n0.217743 0.205443 0.345962 F\n0.205443 0.217743 0.845962 F\n0.641761 0.596226 0.489811 F\n0.596226 0.641761 0.989811 F\n0.661600 0.876067 0.404610 F\n0.876067 0.661600 0.904610 F\n0.513278 0.791544 0.248438 F\n0.791544 0.513278 0.748438 F\n0.109766 0.346520 0.105776 F\n0.346520 0.109766 0.605776 F\n0.992548 0.269155 0.533789 F\n0.269155 0.992548 0.033789 F\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Ge",
"F"
],
"chemical_system": "F-Ge",
"density": 3.6170387614975215,
"density_atomic": 0.06166416840030698,
"volume": 745.9761672513044,
"volume_molar": 9.766029310418821,
"formula_full": "Ge14 F32",
"formula_reduced": "Ge7F16",
"formula_anonymous": "A7B16",
"energy": -239.48555891,
"energy_per_atom": -5.2062078023913045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.70155891,
"band_gap": 4.3788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.449000Z",
"spacegroup": 9
},
{
"id": "mp-1192306",
"created_at": "2022-09-04T14:45:34.670776Z",
"structure_string": "K4 U2 Pd6 S12\n1.0\n0.000000 7.201554 8.379360\n4.875448 0.000000 8.379360\n4.875448 7.201554 0.000000\nK U Pd S\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.294555 0.705445 0.294555 K\n0.705445 0.294555 0.705445 K\n0.830934 0.830934 0.169066 U\n0.169066 0.169066 0.830934 U\n0.504251 0.178756 0.495749 Pd\n0.821244 0.495749 0.178756 Pd\n0.495749 0.821244 0.504251 Pd\n0.178756 0.504251 0.821244 Pd\n0.827240 0.172760 0.172760 Pd\n0.172760 0.827240 0.827240 Pd\n0.828274 0.963646 0.399125 S\n0.808955 0.399125 0.963646 S\n0.399125 0.808955 0.828274 S\n0.963646 0.828274 0.808955 S\n0.171726 0.036354 0.600875 S\n0.191045 0.600875 0.036354 S\n0.600875 0.191045 0.171726 S\n0.036354 0.171726 0.191045 S\n0.818822 0.592267 0.407733 S\n0.181178 0.407733 0.592267 S\n0.407733 0.181178 0.818822 S\n0.592267 0.818822 0.181178 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"U",
"Pd",
"S"
],
"chemical_system": "K-Pd-S-U",
"density": 4.672642270762384,
"density_atomic": 0.04078774039644891,
"volume": 588.4121004675587,
"volume_molar": 14.764585391262084,
"formula_full": "K4 U2 Pd6 S12",
"formula_reduced": "K2U(PdS2)3",
"formula_anonymous": "AB2C3D6",
"energy": -136.07242733,
"energy_per_atom": -5.6696844720833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.03642733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9821519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.580000Z",
"spacegroup": 69
},
{
"id": "mp-755300",
"created_at": "2022-09-04T14:45:34.752787Z",
"structure_string": "Ti3 O3\n1.0\n4.086668 0.000000 0.000000\n0.000000 4.086668 0.000000\n0.000000 0.000000 4.086668\nTi O\n3 3\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.661596912023334,
"density_atomic": 0.08791099163343231,
"volume": 68.2508510996959,
"volume_molar": 6.850270538536158,
"formula_full": "Ti3 O3",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -55.30263706,
"energy_per_atom": -9.217106176666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.24163706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8480999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.375000Z",
"spacegroup": 221
},
{
"id": "mp-740740",
"created_at": "2022-09-04T14:45:35.097824Z",
"structure_string": "Na8 Zn4 P4 H60 O48\n1.0\n21.624339 0.000000 0.000000\n0.000000 6.465248 0.000000\n0.000000 2.919234 8.159675\nNa Zn P H O\n8 4 4 60 48\ndirect\n0.307956 0.530683 0.729395 Na\n0.807956 0.969317 0.270605 Na\n0.692044 0.469317 0.270605 Na\n0.192044 0.030683 0.729395 Na\n0.471087 0.522372 0.807241 Na\n0.971087 0.977628 0.192759 Na\n0.528913 0.477628 0.192759 Na\n0.028913 0.022372 0.807241 Na\n0.754951 0.995757 0.635164 Zn\n0.254951 0.504243 0.364836 Zn\n0.245049 0.004243 0.364836 Zn\n0.745049 0.495757 0.635164 Zn\n0.643412 0.136934 0.813018 P\n0.143412 0.363066 0.186982 P\n0.356588 0.863066 0.186982 P\n0.856588 0.636934 0.813018 P\n0.298655 0.805207 0.926622 H\n0.798655 0.694793 0.073378 H\n0.701345 0.194793 0.073378 H\n0.201345 0.305207 0.926622 H\n0.240706 0.655337 0.983299 H\n0.740706 0.844663 0.016701 H\n0.759294 0.344663 0.016701 H\n0.259294 0.155337 0.983299 H\n0.373004 0.569870 0.010230 H\n0.873004 0.930130 0.989770 H\n0.626996 0.430130 0.989770 H\n0.126996 0.069870 0.010230 H\n0.353369 0.324313 0.048720 H\n0.853369 0.175687 0.951280 H\n0.646631 0.675687 0.951280 H\n0.146631 0.824313 0.048720 H\n0.360820 0.081293 0.825490 H\n0.860820 0.418707 0.174510 H\n0.639180 0.918707 0.174510 H\n0.139180 0.581293 0.825490 H\n0.404431 0.219026 0.682945 H\n0.904431 0.280974 0.317055 H\n0.595569 0.780974 0.317055 H\n0.095569 0.719026 0.682945 H\n0.472057 0.313084 0.525803 H\n0.972057 0.186916 0.474197 H\n0.527943 0.686916 0.474197 H\n0.027943 0.813084 0.525803 H\n0.518739 0.210487 0.675400 H\n0.018739 0.289513 0.324600 H\n0.481261 0.789513 0.324600 H\n0.981261 0.710487 0.675400 H\n0.450077 0.842003 0.966637 H\n0.950077 0.657997 0.033363 H\n0.549923 0.157997 0.033363 H\n0.049923 0.342003 0.966637 H\n0.518814 0.883559 0.893945 H\n0.018814 0.616441 0.106055 H\n0.481186 0.116441 0.106055 H\n0.981186 0.383559 0.893945 H\n0.386342 0.905330 0.641891 H\n0.886342 0.594670 0.358109 H\n0.613658 0.094670 0.358109 H\n0.113658 0.405330 0.641891 H\n0.400374 0.820624 0.495903 H\n0.900374 0.679376 0.504097 H\n0.599626 0.179376 0.504097 H\n0.099626 0.320624 0.495903 H\n0.399652 0.420354 0.317620 H\n0.899652 0.079646 0.682380 H\n0.600348 0.579646 0.682380 H\n0.100348 0.920354 0.317620 H\n0.422324 0.185136 0.317047 H\n0.922324 0.314864 0.682953 H\n0.577676 0.814864 0.682953 H\n0.077676 0.685136 0.317047 H\n0.300563 0.168273 0.563873 H\n0.800563 0.331727 0.436127 H\n0.699437 0.831727 0.436127 H\n0.199437 0.668273 0.563873 H\n0.738215 0.809729 0.500077 O\n0.238215 0.690271 0.499923 O\n0.261785 0.190271 0.499923 O\n0.761785 0.309729 0.500077 O\n0.698665 0.975575 0.821009 O\n0.198665 0.524425 0.178991 O\n0.301335 0.024425 0.178991 O\n0.801335 0.475575 0.821009 O\n0.837988 0.879430 0.716123 O\n0.337988 0.620570 0.283877 O\n0.162012 0.120570 0.283877 O\n0.662012 0.379430 0.716123 O\n0.587350 0.070745 0.728008 O\n0.087350 0.429255 0.271992 O\n0.412650 0.929255 0.271992 O\n0.912650 0.570745 0.728008 O\n0.628024 0.121906 0.991757 O\n0.128024 0.378094 0.008243 O\n0.371976 0.878094 0.008243 O\n0.871976 0.621906 0.991757 O\n0.261989 0.751024 0.883687 O\n0.761989 0.748976 0.116313 O\n0.738011 0.248976 0.116313 O\n0.238011 0.251024 0.883687 O\n0.375105 0.446023 0.968426 O\n0.875105 0.053977 0.031574 O\n0.624895 0.553977 0.031574 O\n0.124895 0.946023 0.968426 O\n0.360496 0.171844 0.706453 O\n0.860496 0.328156 0.293547 O\n0.639504 0.828156 0.293547 O\n0.139504 0.671844 0.706453 O\n0.478996 0.293081 0.643016 O\n0.978996 0.206919 0.356984 O\n0.521004 0.706919 0.356984 O\n0.021004 0.793081 0.643016 O\n0.489379 0.769628 0.955054 O\n0.989379 0.730372 0.044946 O\n0.510621 0.230372 0.044946 O\n0.010621 0.269628 0.955054 O\n0.394273 0.770568 0.616546 O\n0.894273 0.729432 0.383454 O\n0.605727 0.229432 0.383454 O\n0.105727 0.270568 0.616546 O\n0.435492 0.318615 0.340038 O\n0.935492 0.181385 0.659962 O\n0.564508 0.681385 0.659962 O\n0.064508 0.818615 0.340038 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.0348074453706877,
"density_atomic": 0.10869781003680232,
"volume": 1140.7773529017443,
"volume_molar": 5.540259512092337,
"formula_full": "Na8 Zn4 P4 H60 O48",
"formula_reduced": "Na2ZnP(H5O4)3",
"formula_anonymous": "ABC2D12E15",
"energy": -674.1577069,
"energy_per_atom": -5.436755700806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.1817069,
"band_gap": 4.1654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0174303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.178000Z",
"spacegroup": 14
}
]
}