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=100",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=98",
"results": [
{
"id": "mp-1188531",
"created_at": "2022-09-04T14:39:09.503938Z",
"structure_string": "Zr10 Cu2 Pb6\n1.0\n4.401675 -7.623924 0.000000\n4.401675 7.623924 0.000000\n0.000000 0.000000 5.943100\nZr Cu Pb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.741405 0.741405 0.250000 Zr\n0.258595 0.000000 0.250000 Zr\n0.000000 0.258595 0.250000 Zr\n0.258595 0.258595 0.750000 Zr\n0.741405 0.000000 0.750000 Zr\n0.000000 0.741405 0.750000 Zr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386791 0.386791 0.250000 Pb\n0.613209 0.000000 0.250000 Pb\n0.000000 0.613209 0.250000 Pb\n0.613209 0.613209 0.750000 Pb\n0.386791 0.000000 0.750000 Pb\n0.000000 0.386791 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Pb"
],
"chemical_system": "Cu-Pb-Zr",
"density": 9.50224901727844,
"density_atomic": 0.04512663395260878,
"volume": 398.87752361284674,
"volume_molar": 13.344981073315482,
"formula_full": "Zr10 Cu2 Pb6",
"formula_reduced": "Zr5CuPb3",
"formula_anonymous": "AB3C5",
"energy": -121.12639473,
"energy_per_atom": -6.729244151666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.12639473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.156000Z",
"spacegroup": 193
},
{
"id": "mp-1838903",
"created_at": "2022-09-04T14:39:09.506684Z",
"structure_string": "Ba2 Ca3 Tl2 Cr4 O12\n1.0\n3.940392 0.000000 -0.362843\n-0.033411 3.940250 -0.362843\n0.073954 0.074584 22.380403\nBa Ca Tl Cr O\n2 3 2 4 12\ndirect\n0.160818 0.160818 0.321634 Ba\n0.839182 0.839182 0.678366 Ba\n0.077089 0.077089 0.154177 Ca\n0.922911 0.922911 0.845823 Ca\n0.000000 0.000000 0.000000 Ca\n0.724170 0.724170 0.448339 Tl\n0.275830 0.275830 0.551661 Tl\n0.537767 0.537767 0.075534 Cr\n0.384614 0.384614 0.769227 Cr\n0.615386 0.615386 0.230773 Cr\n0.462233 0.462233 0.924466 Cr\n0.392828 0.892828 0.785656 O\n0.535321 0.035321 0.070643 O\n0.221652 0.221652 0.443304 O\n0.964679 0.464679 0.929357 O\n0.778348 0.778348 0.556696 O\n0.107172 0.607172 0.214344 O\n0.607172 0.107172 0.214344 O\n0.341352 0.341352 0.682705 O\n0.892828 0.392828 0.785656 O\n0.035321 0.535321 0.070643 O\n0.464679 0.964679 0.929357 O\n0.658648 0.658648 0.317295 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"Cr",
"O"
],
"chemical_system": "Ba-Ca-Cr-O-Tl",
"density": 5.7483760193139215,
"density_atomic": 0.06615006179287053,
"volume": 347.69430861633566,
"volume_molar": 9.103756817123713,
"formula_full": "Ba2 Ca3 Tl2 Cr4 O12",
"formula_reduced": "Ba2Ca3Tl2Cr4O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -165.87695263,
"energy_per_atom": -7.2120414186956525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.63695263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8293772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.684000Z",
"spacegroup": 139
},
{
"id": "mp-1029959",
"created_at": "2022-09-04T14:39:09.508779Z",
"structure_string": "Ca8 Mn4 N12\n1.0\n2.728508 -5.248049 0.000000\n2.728508 5.248049 0.000000\n0.000000 0.000000 11.625381\nCa Mn N\n8 4 12\ndirect\n0.448670 0.551330 0.355580 Ca\n0.551330 0.448670 0.644420 Ca\n0.051330 0.948670 0.855580 Ca\n0.948670 0.051330 0.144420 Ca\n0.139389 0.860611 0.422991 Ca\n0.860611 0.139389 0.577009 Ca\n0.360611 0.639389 0.922991 Ca\n0.639389 0.360611 0.077009 Ca\n0.254138 0.745862 0.160861 Mn\n0.745862 0.254138 0.839139 Mn\n0.245862 0.754138 0.660861 Mn\n0.754138 0.245862 0.339139 Mn\n0.156577 0.843423 0.038733 N\n0.843423 0.156577 0.961267 N\n0.343423 0.656577 0.538733 N\n0.656577 0.343423 0.461267 N\n0.420532 0.579468 0.134440 N\n0.579468 0.420532 0.865560 N\n0.079468 0.920532 0.634440 N\n0.920532 0.079468 0.365560 N\n0.963610 0.536390 0.250000 N\n0.536390 0.963610 0.750000 N\n0.036390 0.463610 0.750000 N\n0.463610 0.036390 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"N"
],
"chemical_system": "Ca-Mn-N",
"density": 3.5334750763198586,
"density_atomic": 0.07208600178908418,
"volume": 332.93565192062385,
"volume_molar": 8.354105666201505,
"formula_full": "Ca8 Mn4 N12",
"formula_reduced": "Ca2MnN3",
"formula_anonymous": "AB2C3",
"energy": -176.40595521,
"energy_per_atom": -7.35024813375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.07395521,
"band_gap": 0.1036000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5521909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.163000Z",
"spacegroup": 64
},
{
"id": "mp-567437",
"created_at": "2022-09-04T14:39:09.514759Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.215110 0.000000 0.000000\n0.000000 10.260848 0.000000\n0.000000 0.000000 14.468399\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.305175 0.030963 0.886592 Se\n0.130224 0.153732 0.972901 Se\n0.923209 0.622922 0.622476 Se\n0.194825 0.530963 0.113408 Se\n0.576791 0.122922 0.377524 Se\n0.869776 0.846268 0.027099 Se\n0.369776 0.653732 0.027099 Se\n0.694825 0.969037 0.113408 Se\n0.087774 0.194249 0.282353 Se\n0.194825 0.030963 0.386592 Se\n0.923209 0.122922 0.877524 Se\n0.305175 0.530963 0.613408 Se\n0.912226 0.805751 0.717647 Se\n0.630224 0.346268 0.972901 Se\n0.412226 0.194249 0.782353 Se\n0.869776 0.346268 0.472901 Se\n0.805175 0.969037 0.613408 Se\n0.412226 0.694249 0.717647 Se\n0.912226 0.305751 0.782353 Se\n0.076791 0.377078 0.377524 Se\n0.423209 0.877078 0.622476 Se\n0.576791 0.622922 0.122476 Se\n0.694825 0.469037 0.386592 Se\n0.587774 0.305751 0.282353 Se\n0.423209 0.377078 0.877524 Se\n0.087774 0.694249 0.217647 Se\n0.076791 0.877078 0.122476 Se\n0.369776 0.153732 0.472901 Se\n0.130224 0.653732 0.527099 Se\n0.805175 0.469037 0.886592 Se\n0.630224 0.846268 0.527099 Se\n0.587774 0.805751 0.217647 Se\n0.908775 0.344521 0.102487 Cl\n0.908775 0.844521 0.397513 Cl\n0.091225 0.155479 0.602487 Cl\n0.408775 0.155479 0.102487 Cl\n0.591225 0.344521 0.602487 Cl\n0.091225 0.655479 0.897513 Cl\n0.408775 0.655479 0.397513 Cl\n0.591225 0.844521 0.897513 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Pd",
"Se",
"Cl"
],
"chemical_system": "Cl-Pd-Se",
"density": 3.9278652148314954,
"density_atomic": 0.03216239797976407,
"volume": 1368.0571960984971,
"volume_molar": 18.724165915081983,
"formula_full": "Pd4 Se32 Cl8",
"formula_reduced": "Pd(Se4Cl)2",
"formula_anonymous": "AB2C8",
"energy": -174.90916091,
"energy_per_atom": -3.9752082024999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.89316091,
"band_gap": 1.3384999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.257000Z",
"spacegroup": 61
},
{
"id": "mp-1192907",
"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.7811921807169293,
"density_atomic": 0.06294130484891035,
"volume": 413.08326960193483,
"volume_molar": 9.56786767363031,
"formula_full": "Cr6 P4 O16",
"formula_reduced": "Cr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -218.34607164,
"energy_per_atom": -8.397925832307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.36007164,
"band_gap": 1.9389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.385000Z",
"spacegroup": 14
},
{
"id": "mp-776211",
"created_at": "2022-09-04T14:39:09.519090Z",
"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Ni-O",
"density": 3.2002950992790913,
"density_atomic": 0.07040336659597068,
"volume": 965.862902412564,
"volume_molar": 8.553768166456772,
"formula_full": "Cr12 Ni8 O48",
"formula_reduced": "Cr3(NiO6)2",
"formula_anonymous": "A2B3C12",
"energy": -491.93584451,
"energy_per_atom": -7.234350654558823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.64384451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.790000Z",
"spacegroup": 14
},
{
"id": "mp-761276",
"created_at": "2022-09-04T14:39:09.523362Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n2.070373 4.609349 0.000000\n-2.070373 4.609349 0.000000\n0.000000 0.925188 6.306757\nLi Ni O F\n4 3 6 1\ndirect\n0.424933 0.424933 0.711498 Li\n0.719671 0.719671 0.857259 Li\n0.280329 0.280329 0.142741 Li\n0.575067 0.575067 0.288502 Li\n0.143014 0.143014 0.574139 Ni\n0.000000 0.000000 0.000000 Ni\n0.856986 0.856986 0.425861 Ni\n0.192856 0.192856 0.864115 O\n0.657782 0.657782 0.560754 O\n0.944387 0.944387 0.717193 O\n0.807144 0.807144 0.135885 O\n0.342218 0.342218 0.439246 O\n0.055613 0.055613 0.282807 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.39841556118515,
"density_atomic": 0.1163064378047805,
"volume": 120.37166870761614,
"volume_molar": 5.177822374809654,
"formula_full": "Li4 Ni3 O6 F1",
"formula_reduced": "Li4Ni3O6F",
"formula_anonymous": "AB3C4D6",
"energy": -80.00028739,
"energy_per_atom": -5.7143062421428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.79328739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.961000Z",
"spacegroup": 12
},
{
"id": "mp-758919",
"created_at": "2022-09-04T14:39:09.526433Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
"volume_molar": 6.63384030585905,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.41861125,
"energy_per_atom": -7.2318316015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.65461125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0025154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.292000Z",
"spacegroup": 15
},
{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7093340038135847,
"density_atomic": 0.07793650484345704,
"volume": 667.2098024468379,
"volume_molar": 7.7269833592050965,
"formula_full": "Li6 Ti6 P8 O32",
"formula_reduced": "Li3Ti3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -408.98382508,
"energy_per_atom": -7.865073559230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.99982508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.098000Z",
"spacegroup": 15
},
{
"id": "mp-760013",
"created_at": "2022-09-04T14:39:09.533198Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4189618662208936,
"density_atomic": 0.10079383897557015,
"volume": 327.4009635449877,
"volume_molar": 5.974711174022862,
"formula_full": "Li9 V6 O12 F6",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -230.2405822,
"energy_per_atom": -6.97698733939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.0245822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0004842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.755000Z",
"spacegroup": 5
},
{
"id": "mp-1218541",
"created_at": "2022-09-04T14:39:09.649143Z",
"structure_string": "Sr3 Ca1 Sn16\n1.0\n-2.379727 7.063954 8.697994\n2.379727 -7.063954 8.697994\n2.379727 7.063954 -8.697994\nSr Ca Sn\n3 1 16\ndirect\n0.111894 0.611894 0.500000 Sr\n0.137614 0.387905 0.749709 Sr\n0.638196 0.387905 0.250291 Sr\n0.612108 0.612108 0.000000 Ca\n0.909995 0.409995 0.500000 Sn\n0.411540 0.411540 0.000000 Sn\n0.838727 0.590104 0.248623 Sn\n0.341482 0.590104 0.751377 Sn\n0.907086 0.802988 0.104098 Sn\n0.408794 0.804101 0.604693 Sn\n0.838350 0.194877 0.643473 Sn\n0.341760 0.195954 0.145806 Sn\n0.698889 0.802988 0.895902 Sn\n0.199408 0.804101 0.395307 Sn\n0.050148 0.195954 0.854194 Sn\n0.551405 0.194877 0.356527 Sn\n0.624738 0.001346 0.623392 Sn\n0.124806 0.999956 0.124850 Sn\n0.875106 0.999956 0.875150 Sn\n0.377955 0.001346 0.376608 Sn\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Sn"
],
"chemical_system": "Ca-Sn-Sr",
"density": 6.252750307271153,
"density_atomic": 0.03419604658455203,
"volume": 584.8629300041644,
"volume_molar": 17.61063444895553,
"formula_full": "Sr3 Ca1 Sn16",
"formula_reduced": "Sr3CaSn16",
"formula_anonymous": "AB3C16",
"energy": -77.39679671,
"energy_per_atom": -3.8698398355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.39679671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.728000Z",
"spacegroup": 44
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}