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=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=39",
"results": [
{
"id": "mp-780759",
"created_at": "2022-09-04T14:45:43.328720Z",
"structure_string": "Na1 V13 O18\n1.0\n6.579940 3.844240 2.470532\n-6.538210 3.782403 2.452346\n-0.032296 -7.582591 2.394985\nNa V O\n1 13 18\ndirect\n0.000099 0.999605 0.999439 Na\n0.081493 0.878364 0.580484 V\n0.426971 0.930308 0.129010 V\n0.345509 0.769734 0.400984 V\n0.226172 0.597821 0.645905 V\n0.120726 0.424685 0.923129 V\n0.605564 0.650776 0.231424 V\n0.492855 0.503551 0.499859 V\n0.402366 0.348652 0.770012 V\n0.882748 0.577976 0.078468 V\n0.763253 0.402506 0.346475 V\n0.640861 0.218563 0.587739 V\n0.583538 0.080333 0.879131 V\n0.924574 0.120733 0.423930 V\n0.289802 0.903905 0.842919 O\n0.150470 0.713923 0.092071 O\n0.047217 0.606255 0.374507 O\n0.625546 0.943886 0.391516 O\n0.520166 0.779858 0.682050 O\n0.385930 0.609170 0.937496 O\n0.326696 0.484247 0.221833 O\n0.213744 0.315996 0.485608 O\n0.114203 0.165775 0.728480 O\n0.906782 0.847395 0.287157 O\n0.782878 0.671337 0.521643 O\n0.667802 0.508899 0.782189 O\n0.615154 0.381571 0.058357 O\n0.479654 0.223635 0.318816 O\n0.380804 0.065232 0.616837 O\n0.933805 0.386090 0.608470 O\n0.840822 0.276965 0.892030 O\n0.721792 0.112252 0.162030 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.43200519891244,
"density_atomic": 0.08775882499927251,
"volume": 364.6356933364282,
"volume_molar": 6.862148348100515,
"formula_full": "Na1 V13 O18",
"formula_reduced": "NaV13O18",
"formula_anonymous": "AB13C18",
"energy": -282.81861522,
"energy_per_atom": -8.838081725625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.35261522,
"band_gap": 0.2211999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.813000Z",
"spacegroup": 1
},
{
"id": "mp-771641",
"created_at": "2022-09-04T14:45:54.806275Z",
"structure_string": "Mn5 Co1 P6 O24\n1.0\n7.431787 -4.256609 0.000000\n7.431787 4.256609 0.000000\n4.993783 0.000000 6.957895\nMn Co P O\n5 1 6 24\ndirect\n0.001432 0.001432 0.001432 Mn\n0.643678 0.643678 0.643678 Mn\n0.499850 0.499850 0.499850 Mn\n0.857188 0.857188 0.857188 Mn\n0.356404 0.356404 0.356404 Mn\n0.141562 0.141562 0.141562 Co\n0.534915 0.962713 0.248793 P\n0.248793 0.534915 0.962713 P\n0.962713 0.248793 0.534915 P\n0.039757 0.752813 0.459243 P\n0.752813 0.459243 0.039757 P\n0.459243 0.039757 0.752813 P\n0.300644 0.511594 0.121636 O\n0.121636 0.300644 0.511594 O\n0.511594 0.121636 0.300644 O\n0.734729 0.944203 0.083306 O\n0.374624 0.990151 0.198645 O\n0.553788 0.764880 0.418418 O\n0.083306 0.734729 0.944203 O\n0.418418 0.553788 0.764880 O\n0.011770 0.800555 0.622619 O\n0.764880 0.418418 0.553788 O\n0.056391 0.920733 0.263328 O\n0.800555 0.622619 0.011770 O\n0.198645 0.374624 0.990151 O\n0.944203 0.083306 0.734729 O\n0.235927 0.583395 0.443528 O\n0.990151 0.198645 0.374624 O\n0.583395 0.443528 0.235927 O\n0.920733 0.263328 0.056391 O\n0.443528 0.235927 0.583395 O\n0.622619 0.011770 0.800555 O\n0.263328 0.056391 0.920733 O\n0.488419 0.878818 0.699554 O\n0.878818 0.699554 0.488419 O\n0.699554 0.488419 0.878818 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P",
"density": 3.407917759474009,
"density_atomic": 0.08177821400234464,
"volume": 440.21504307941785,
"volume_molar": 7.363991539149217,
"formula_full": "Mn5 Co1 P6 O24",
"formula_reduced": "Mn5Co(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -288.10820635,
"energy_per_atom": -8.003005731944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.64220635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.227000Z",
"spacegroup": 146
},
{
"id": "mp-1207518",
"created_at": "2022-09-04T14:45:54.838826Z",
"structure_string": "Yb4 Rh4 O12\n1.0\n5.270237 0.000000 0.000000\n0.000000 5.646091 0.000000\n0.000000 0.000000 7.607582\nYb Rh O\n4 4 12\ndirect\n0.022195 0.427398 0.250000 Yb\n0.977805 0.572602 0.750000 Yb\n0.522195 0.072602 0.750000 Yb\n0.477805 0.927398 0.250000 Yb\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.313135 0.194621 0.056009 O\n0.686865 0.805379 0.943991 O\n0.813135 0.305379 0.943991 O\n0.686865 0.805379 0.556009 O\n0.186865 0.694621 0.056009 O\n0.313135 0.194621 0.443991 O\n0.186865 0.694621 0.443991 O\n0.813135 0.305379 0.556009 O\n0.613186 0.539769 0.250000 O\n0.386814 0.460231 0.750000 O\n0.113186 0.960231 0.750000 O\n0.886814 0.039769 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Rh",
"O"
],
"chemical_system": "O-Rh-Yb",
"density": 9.505040368345034,
"density_atomic": 0.08834975189737784,
"volume": 226.37301826530182,
"volume_molar": 6.816250901298494,
"formula_full": "Yb4 Rh4 O12",
"formula_reduced": "YbRhO3",
"formula_anonymous": "ABC3",
"energy": -140.62736249,
"energy_per_atom": -7.0313681245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.38336249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0029605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.546000Z",
"spacegroup": 62
},
{
"id": "mp-1246881",
"created_at": "2022-09-04T14:45:54.893511Z",
"structure_string": "Fe2 Pb1 N2\n1.0\n3.246172 0.000006 -0.000010\n-1.623081 2.811259 0.000000\n0.000031 0.000017 7.116862\nFe Pb N\n2 1 2\ndirect\n0.666665 0.333333 0.116647 Fe\n0.333335 0.666667 0.883353 Fe\n0.000000 0.000000 0.500000 Pb\n0.666664 0.333332 0.844610 N\n0.333336 0.666668 0.155390 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Fe",
"Pb",
"N"
],
"chemical_system": "Fe-N-Pb",
"density": 8.869441211952472,
"density_atomic": 0.07698544243063225,
"volume": 64.94734383718391,
"volume_molar": 7.8224409315128005,
"formula_full": "Fe2 Pb1 N2",
"formula_reduced": "Fe2PbN2",
"formula_anonymous": "AB2C2",
"energy": -36.89289887,
"energy_per_atom": -7.378579774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.17089887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2955611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.321000Z",
"spacegroup": 164
},
{
"id": "mp-773572",
"created_at": "2022-09-04T14:45:43.376755Z",
"structure_string": "Li1 Co6 O7\n1.0\n3.369315 -3.964045 0.000000\n3.369315 3.964045 0.000000\n-1.294436 0.000000 5.038886\nLi Co O\n1 6 7\ndirect\n0.000000 0.000000 0.000000 Li\n0.282874 0.140295 0.570632 Co\n0.140295 0.570632 0.282874 Co\n0.429368 0.717126 0.859705 Co\n0.570632 0.282874 0.140295 Co\n0.717126 0.859705 0.429368 Co\n0.859705 0.429368 0.717126 Co\n0.071394 0.779480 0.633596 O\n0.500000 0.500000 0.500000 O\n0.220520 0.366404 0.928606 O\n0.928606 0.220520 0.366404 O\n0.366404 0.928606 0.220520 O\n0.633596 0.071394 0.779480 O\n0.779480 0.633596 0.071394 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.829606631564629,
"density_atomic": 0.1040119684687312,
"volume": 134.59989466701398,
"volume_molar": 5.789853656899512,
"formula_full": "Li1 Co6 O7",
"formula_reduced": "LiCo6O7",
"formula_anonymous": "AB6C7",
"energy": -97.24532577,
"energy_per_atom": -6.946094697857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.60832577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0220919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.427000Z",
"spacegroup": 148
},
{
"id": "mp-758151",
"created_at": "2022-09-04T14:45:53.059110Z",
"structure_string": "Li12 Ti4 P8 O32\n1.0\n18.027982 0.000000 0.000000\n0.000000 4.993912 0.000000\n0.000000 4.612486 6.333708\nLi Ti P O\n12 4 8 32\ndirect\n0.698840 0.379341 0.810648 Li\n0.877475 0.715028 0.503959 Li\n0.050802 0.965465 0.293295 Li\n0.377475 0.284972 0.996041 Li\n0.550802 0.034535 0.206705 Li\n0.198840 0.620659 0.689352 Li\n0.801160 0.379341 0.310648 Li\n0.449198 0.965465 0.793295 Li\n0.622525 0.715028 0.003959 Li\n0.949198 0.034535 0.706705 Li\n0.122525 0.284972 0.496041 Li\n0.301160 0.620659 0.189352 Li\n0.873167 0.193937 0.011396 Ti\n0.373167 0.806063 0.488604 Ti\n0.626833 0.193937 0.511396 Ti\n0.126833 0.806063 0.988604 Ti\n0.714571 0.896201 0.285819 P\n0.536354 0.502809 0.726267 P\n0.036354 0.497191 0.773733 P\n0.214571 0.103799 0.214181 P\n0.785429 0.896201 0.785819 P\n0.963646 0.502809 0.226267 P\n0.463646 0.497191 0.273733 P\n0.285429 0.103799 0.714181 P\n0.198813 0.823192 0.185015 O\n0.691721 0.553190 0.489805 O\n0.439744 0.799727 0.275749 O\n0.671865 0.971046 0.094883 O\n0.065846 0.168308 0.975827 O\n0.066206 0.542862 0.577561 O\n0.800456 0.869951 0.260423 O\n0.448939 0.495185 0.726577 O\n0.948939 0.504815 0.773423 O\n0.300456 0.130049 0.239577 O\n0.566206 0.457138 0.922439 O\n0.565846 0.831692 0.524173 O\n0.171865 0.028954 0.405117 O\n0.939744 0.200273 0.224251 O\n0.191721 0.446810 0.010195 O\n0.698813 0.176808 0.314985 O\n0.301187 0.823192 0.685015 O\n0.808279 0.553190 0.989805 O\n0.060256 0.799727 0.775749 O\n0.828135 0.971046 0.594883 O\n0.434154 0.168308 0.475827 O\n0.433794 0.542862 0.077561 O\n0.699544 0.869951 0.760423 O\n0.051061 0.495185 0.226577 O\n0.551061 0.504815 0.273423 O\n0.199544 0.130049 0.739577 O\n0.933794 0.457138 0.422439 O\n0.934154 0.831692 0.024173 O\n0.328135 0.028954 0.905117 O\n0.560256 0.200273 0.724251 O\n0.308279 0.446810 0.510195 O\n0.801187 0.176808 0.814985 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 3.0126350490187215,
"density_atomic": 0.09820689690434482,
"volume": 570.2247170536805,
"volume_molar": 6.132095555229351,
"formula_full": "Li12 Ti4 P8 O32",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -413.63129475,
"energy_per_atom": -7.386273120535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.64729475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6215537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.401000Z",
"spacegroup": 14
},
{
"id": "mp-1047293",
"created_at": "2022-09-04T14:45:43.318754Z",
"structure_string": "Ca4 Mo8 O16\n1.0\n3.241020 0.000000 0.000000\n0.000000 9.594305 0.000000\n0.000000 0.000000 11.404250\nCa Mo O\n4 8 16\ndirect\n0.250000 0.739162 0.843744 Ca\n0.750000 0.260838 0.156256 Ca\n0.250000 0.239162 0.656256 Ca\n0.750000 0.760838 0.343744 Ca\n0.750000 0.911486 0.601480 Mo\n0.250000 0.588514 0.101480 Mo\n0.750000 0.411486 0.898520 Mo\n0.250000 0.088514 0.398520 Mo\n0.250000 0.058872 0.883416 Mo\n0.750000 0.941128 0.116584 Mo\n0.250000 0.558872 0.616584 Mo\n0.750000 0.441128 0.383416 Mo\n0.750000 0.413261 0.574859 O\n0.250000 0.586739 0.425141 O\n0.750000 0.913261 0.925141 O\n0.250000 0.086739 0.074859 O\n0.750000 0.533240 0.213493 O\n0.250000 0.466760 0.786507 O\n0.750000 0.033240 0.286507 O\n0.250000 0.966760 0.713493 O\n0.750000 0.121803 0.529054 O\n0.250000 0.878197 0.470946 O\n0.750000 0.621803 0.970946 O\n0.250000 0.378197 0.029054 O\n0.250000 0.300676 0.325288 O\n0.750000 0.699324 0.674712 O\n0.750000 0.199324 0.825288 O\n0.250000 0.800676 0.174712 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 5.543367740515831,
"density_atomic": 0.07895798755136292,
"volume": 354.61896722970215,
"volume_molar": 7.627019060082477,
"formula_full": "Ca4 Mo8 O16",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -238.05780201,
"energy_per_atom": -8.5020643575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.44980201,
"band_gap": 1.8468,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.191000Z",
"spacegroup": 62
},
{
"id": "mp-557655",
"created_at": "2022-09-04T14:45:53.094935Z",
"structure_string": "Gd1 Tl1 S2\n1.0\n7.602698 -2.049942 0.000000\n7.602698 2.049942 0.000000\n7.049965 0.000000 3.507318\nGd Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Tl\n0.732993 0.732993 0.732993 S\n0.267007 0.267007 0.267007 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Tl",
"S"
],
"chemical_system": "Gd-S-Tl",
"density": 6.467000105981059,
"density_atomic": 0.03658857862724333,
"volume": 109.32373298102532,
"volume_molar": 16.459072710509723,
"formula_full": "Gd1 Tl1 S2",
"formula_reduced": "GdTlS2",
"formula_anonymous": "ABC2",
"energy": -31.67939316,
"energy_per_atom": -7.91984829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.67339316,
"band_gap": 0.8492000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0014332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.383000Z",
"spacegroup": 166
},
{
"id": "mp-709031",
"created_at": "2022-09-04T14:45:54.914041Z",
"structure_string": "Al8 P8 H22 C6 N2 O36\n1.0\n-9.708206 0.000000 0.000000\n-0.166545 -9.851015 0.000000\n3.010659 2.720496 9.954380\nAl P H C N O\n8 8 22 6 2 36\ndirect\n0.788653 0.233686 0.161497 Al\n0.211347 0.766314 0.838503 Al\n0.224412 0.490159 0.079353 Al\n0.775588 0.509841 0.920647 Al\n0.952165 0.177251 0.659485 Al\n0.047835 0.822749 0.340515 Al\n0.499650 0.978048 0.130789 Al\n0.500350 0.021952 0.869211 Al\n0.032333 0.494460 0.794137 P\n0.967667 0.505540 0.205863 P\n0.471217 0.274948 0.092982 P\n0.528783 0.725052 0.907018 P\n0.799788 0.035737 0.349339 P\n0.200212 0.964263 0.650661 P\n0.230737 0.814951 0.138540 P\n0.769263 0.185049 0.861460 P\n0.708765 0.980308 0.037154 H\n0.291235 0.019692 0.962846 H\n0.550443 0.729591 0.244457 H\n0.449557 0.270409 0.755543 H\n0.722514 0.704940 0.304471 H\n0.277486 0.295060 0.695529 H\n0.605319 0.566528 0.224250 H\n0.394681 0.433472 0.775750 H\n0.500170 0.582454 0.387854 H\n0.499830 0.417546 0.612146 H\n0.758517 0.500960 0.441325 H\n0.241483 0.499040 0.558675 H\n0.817910 0.675280 0.541914 H\n0.182090 0.324720 0.458086 H\n0.702206 0.571907 0.587165 H\n0.297794 0.428093 0.412835 H\n0.475092 0.848514 0.429531 H\n0.524908 0.151486 0.570469 H\n0.512269 0.788431 0.576270 H\n0.487731 0.211569 0.423730 H\n0.651433 0.874183 0.543496 H\n0.348567 0.125817 0.456504 H\n0.594305 0.657190 0.421503 C\n0.405695 0.342810 0.578497 C\n0.725673 0.597598 0.501535 C\n0.274327 0.402402 0.498465 C\n0.556628 0.800353 0.496114 C\n0.443372 0.199647 0.503886 C\n0.619768 0.665320 0.290310 N\n0.380232 0.334680 0.709690 N\n0.433236 0.166644 0.162522 O\n0.566764 0.833356 0.837478 O\n0.384560 0.406825 0.119361 O\n0.615440 0.593175 0.880639 O\n0.156198 0.804390 0.988957 O\n0.843802 0.195610 0.011043 O\n0.905098 0.547583 0.848900 O\n0.094902 0.452417 0.151100 O\n0.087731 0.609320 0.745907 O\n0.912269 0.390680 0.254093 O\n0.630661 0.332248 0.161661 O\n0.369339 0.667752 0.838339 O\n0.638890 0.998708 0.292476 O\n0.361110 0.001292 0.707524 O\n0.832437 0.103902 0.501781 O\n0.167563 0.896098 0.498219 O\n0.636285 0.050935 0.053209 O\n0.363715 0.949065 0.946791 O\n0.442819 0.208021 0.940440 O\n0.557181 0.791979 0.059560 O\n0.853713 0.137364 0.283080 O\n0.146287 0.862636 0.716920 O\n0.283144 0.667917 0.152780 O\n0.716856 0.332083 0.847220 O\n0.119302 0.857066 0.217963 O\n0.880698 0.142934 0.782037 O\n0.981974 0.358817 0.677776 O\n0.018026 0.641183 0.322224 O\n0.153934 0.452057 0.904316 O\n0.846066 0.547943 0.095684 O\n0.360952 0.919570 0.196745 O\n0.639048 0.080430 0.803255 O\n0.880055 0.896926 0.328297 O\n0.119945 0.103074 0.671703 O\n0.176182 0.144285 0.017280 O\n0.823818 0.855715 0.982720 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0266259984295596,
"density_atomic": 0.08613500303369385,
"volume": 951.993929435675,
"volume_molar": 6.991513958203833,
"formula_full": "Al8 P8 H22 C6 N2 O36",
"formula_reduced": "Al4P4H11C3NO18",
"formula_anonymous": "AB3C4D4E11F18",
"energy": -557.2325309199999,
"energy_per_atom": -6.795518669756096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.77853092,
"band_gap": 1.029,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.974000Z",
"spacegroup": 2
},
{
"id": "mp-1276849",
"created_at": "2022-09-04T14:45:53.102819Z",
"structure_string": "Li4 V6 O12\n1.0\n1.704459 -4.111867 -2.517544\n4.380373 -0.261424 5.117502\n-4.380341 -4.439138 2.559741\nLi V O\n4 6 12\ndirect\n0.989400 0.666208 0.669746 Li\n0.510607 0.169754 0.166212 Li\n0.988863 0.329683 0.334463 Li\n0.511144 0.834462 0.829686 Li\n0.749998 0.250516 0.750542 V\n0.250007 0.750800 0.250790 V\n0.749995 0.915488 0.415476 V\n0.750012 0.583096 0.083089 V\n0.250000 0.088834 0.588821 V\n0.249990 0.411951 0.911944 V\n0.384838 0.138795 0.861773 O\n0.885385 0.641461 0.357374 O\n0.614628 0.857379 0.141459 O\n0.115132 0.361763 0.638806 O\n0.869859 0.314465 0.036623 O\n0.394840 0.814893 0.526630 O\n0.396541 0.474144 0.185353 O\n0.867007 0.963660 0.684060 O\n0.630132 0.536607 0.814475 O\n0.105174 0.026623 0.314890 O\n0.103459 0.685365 0.974136 O\n0.632989 0.184052 0.463653 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.8316918640827606,
"density_atomic": 0.09662050376554705,
"volume": 227.69494199061256,
"volume_molar": 6.232777231852288,
"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
"formula_anonymous": "A2B3C6",
"energy": -175.60030483999998,
"energy_per_atom": -7.9818320381818175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.15630484,
"band_gap": 0.6987999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0094043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.821000Z",
"spacegroup": 12
},
{
"id": "mp-755885",
"created_at": "2022-09-04T14:45:43.387794Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.740628 0.000000 0.000000\n-0.010887 6.072870 0.000000\n-0.377399 -3.023574 9.463863\nFe O F\n8 10 6\ndirect\n0.490779 0.627467 0.754470 Fe\n0.489619 0.871392 0.256770 Fe\n0.542234 0.371092 0.230980 Fe\n0.520692 0.116255 0.736383 Fe\n0.003545 0.497312 0.991121 Fe\n0.978123 0.754128 0.517043 Fe\n0.039167 0.003723 0.009599 Fe\n0.938436 0.260243 0.502694 Fe\n0.781416 0.553203 0.603359 O\n0.794114 0.046623 0.593258 O\n0.840519 0.293966 0.088036 O\n0.697439 0.419075 0.843723 O\n0.677169 0.170643 0.342882 O\n0.685250 0.673541 0.347194 O\n0.326571 0.076138 0.154983 O\n0.318669 0.575818 0.148519 O\n0.300107 0.830308 0.659464 O\n0.198604 0.704843 0.907881 O\n0.815064 0.802362 0.100154 F\n0.711353 0.929413 0.854508 F\n0.285231 0.321299 0.647662 F\n0.180183 0.953126 0.404492 F\n0.216988 0.196306 0.895411 F\n0.168730 0.451723 0.409416 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.392705413145706,
"density_atomic": 0.08808722632751809,
"volume": 272.457210887369,
"volume_molar": 6.836565312669753,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -172.75946482999998,
"energy_per_atom": -7.198311034583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.06946483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0022338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.628000Z",
"spacegroup": 1
},
{
"id": "mp-757632",
"created_at": "2022-09-04T14:45:55.066969Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.783064 0.000000 0.000000\n-4.853582 -8.501430 0.000000\n-0.050132 0.002283 -13.975600\nLi V P O\n12 6 16 58\ndirect\n0.098153 0.766052 0.559206 Li\n0.665395 0.905729 0.560832 Li\n0.669449 0.766034 0.057434 Li\n0.104429 0.337168 0.059080 Li\n0.761964 0.667173 0.440996 Li\n0.234101 0.337166 0.562847 Li\n0.915986 0.678925 0.936949 Li\n0.654095 0.329235 0.111473 Li\n0.333270 0.097881 0.438515 Li\n0.772616 0.094608 0.938603 Li\n0.080045 0.022823 0.007034 Li\n0.985714 0.038284 0.494425 Li\n0.560008 0.561273 0.249575 V\n0.435229 0.432285 0.754424 V\n0.002364 0.563935 0.747795 V\n0.996443 0.432326 0.252332 V\n0.432268 0.994181 0.248566 V\n0.563151 0.000839 0.751066 V\n0.222956 0.913814 0.839921 P\n0.082898 0.772812 0.340840 P\n0.690998 0.914623 0.345060 P\n0.331918 0.663926 0.129696 P\n0.335579 0.666279 0.630658 P\n0.685957 0.772980 0.841506 P\n0.771645 0.685570 0.657602 P\n0.086921 0.312246 0.845432 P\n0.909376 0.685656 0.154330 P\n0.226323 0.313094 0.344292 P\n0.307976 0.217266 0.159934 P\n0.662727 0.331393 0.368326 P\n0.671770 0.337106 0.871001 P\n0.310703 0.085450 0.655139 P\n0.913513 0.220498 0.660806 P\n0.774399 0.089193 0.159480 P\n0.227611 0.000078 0.564222 O\n0.250634 0.915421 0.341570 O\n0.992811 0.770767 0.065194 O\n0.085290 0.740453 0.836040 O\n0.383260 0.919853 0.830769 O\n0.333708 0.809892 0.177689 O\n0.537775 0.920842 0.334253 O\n0.763410 0.995925 0.070918 O\n0.665491 0.920233 0.840706 O\n0.190388 0.677684 0.669359 O\n0.083929 0.617232 0.329820 O\n0.488771 0.811533 0.671971 O\n0.343918 0.667746 0.023667 O\n0.336395 0.664697 0.523676 O\n0.482629 0.665694 0.174038 O\n0.086076 0.467635 0.830046 O\n0.182843 0.512654 0.167615 O\n0.663091 0.745285 0.339222 O\n0.796305 0.794963 0.750249 O\n0.774809 0.777070 0.569427 O\n0.771514 0.770305 0.930810 O\n0.526550 0.622785 0.827678 O\n0.326003 0.512115 0.672671 O\n0.740338 0.660927 0.156144 O\n0.381824 0.468765 0.333531 O\n0.085742 0.339149 0.334716 O\n0.997357 0.792986 0.247011 O\n0.994369 0.774782 0.429225 O\n0.005980 0.206840 0.579562 O\n0.916367 0.660321 0.657299 O\n0.617084 0.530784 0.669676 O\n0.254112 0.339041 0.839225 O\n0.669082 0.483576 0.322323 O\n0.469782 0.372288 0.165614 O\n0.204055 0.212002 0.079292 O\n0.218711 0.225753 0.435845 O\n0.213391 0.198947 0.257957 O\n0.332785 0.252122 0.658491 O\n0.815705 0.490054 0.831118 O\n0.897490 0.522467 0.168751 O\n0.521380 0.332110 0.826291 O\n0.673555 0.341387 0.978448 O\n0.664715 0.345871 0.474500 O\n0.507560 0.185130 0.330436 O\n0.918511 0.379944 0.668422 O\n0.804934 0.324759 0.321517 O\n0.339749 0.079210 0.158602 O\n0.198503 0.990548 0.743145 O\n0.207071 0.996975 0.923512 O\n0.468602 0.089395 0.670955 O\n0.679024 0.190326 0.833529 O\n0.625847 0.107176 0.172517 O\n0.919573 0.255130 0.156108 O\n0.004560 0.229503 0.936472 O\n0.986051 0.196064 0.758858 O\n0.740984 0.082996 0.659089 O\n0.781534 0.991604 0.434968 O\n0.797475 0.005273 0.252120 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.589324687824625,
"density_atomic": 0.079149921302729,
"volume": 1162.3511241170108,
"volume_molar": 7.608524002148773,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.78950396,
"energy_per_atom": -7.562929390869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.74350396,
"band_gap": 1.3968,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.060000Z",
"spacegroup": 1
}
]
}