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=-total_magnetization&page=11540",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=11538",
"results": [
{
"id": "mp-764257",
"created_at": "2022-09-04T14:39:47.527075Z",
"structure_string": "W7 O6 F30\n1.0\n9.941425 -4.661630 0.000000\n9.941425 4.661630 0.000000\n7.755542 0.000000 7.772663\nW O F\n7 6 30\ndirect\n0.000000 0.000000 0.000000 W\n0.232762 0.605226 0.920577 W\n0.394774 0.079423 0.767238 W\n0.079423 0.767238 0.394774 W\n0.920577 0.232762 0.605226 W\n0.605226 0.920577 0.232762 W\n0.767238 0.394774 0.079423 W\n0.230980 0.977395 0.908892 O\n0.908892 0.230980 0.977395 O\n0.977395 0.908892 0.230980 O\n0.022605 0.091108 0.769020 O\n0.091108 0.769020 0.022605 O\n0.769020 0.022605 0.091108 O\n0.519278 0.909749 0.910012 F\n0.636291 0.540571 0.945439 F\n0.540571 0.945439 0.636291 F\n0.910012 0.519278 0.909749 F\n0.099934 0.747551 0.788592 F\n0.252449 0.211408 0.900066 F\n0.909749 0.910012 0.519278 F\n0.945439 0.636291 0.540571 F\n0.378773 0.460482 0.801249 F\n0.377182 0.729141 0.750880 F\n0.270859 0.249120 0.622818 F\n0.198751 0.621227 0.539518 F\n0.539518 0.198751 0.621227 F\n0.211408 0.900066 0.252449 F\n0.249120 0.622818 0.270859 F\n0.750880 0.377182 0.729141 F\n0.788592 0.099934 0.747551 F\n0.460482 0.801249 0.378773 F\n0.801249 0.378773 0.460482 F\n0.729141 0.750880 0.377182 F\n0.622818 0.270859 0.249120 F\n0.621227 0.539518 0.198751 F\n0.054561 0.363709 0.459429 F\n0.090251 0.089988 0.480722 F\n0.747551 0.788592 0.099934 F\n0.900066 0.252449 0.211408 F\n0.089988 0.480722 0.090251 F\n0.459429 0.054561 0.363709 F\n0.363709 0.459429 0.054561 F\n0.480722 0.090251 0.089988 F\n",
"nsites": 43,
"nelements": 3,
"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 4.5011856611052385,
"density_atomic": 0.05968733399923655,
"volume": 720.4208517765261,
"volume_molar": 10.08947854845892,
"formula_full": "W7 O6 F30",
"formula_reduced": "W7(OF5)6",
"formula_anonymous": "A6B7C30",
"energy": -293.41086692,
"energy_per_atom": -6.823508533023255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.36286692,
"band_gap": 3.4979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.994000Z",
"spacegroup": 148
},
{
"id": "mp-1661570",
"created_at": "2022-09-04T14:39:49.951680Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000512 4.942560 0.000018\n0.000336 0.000338 7.464203\n9.247991 0.001071 0.000470\nLi Fe P O\n4 4 4 16\ndirect\n0.917871 0.130225 0.017537 Li\n0.082053 0.630253 0.482445 Li\n0.582056 0.869614 0.517507 Li\n0.417935 0.369644 0.982544 Li\n0.171768 0.231449 0.625015 Fe\n0.828734 0.731272 0.874687 Fe\n0.329020 0.768664 0.125296 Fe\n0.671122 0.268712 0.374560 Fe\n0.865474 0.502156 0.162395 P\n0.134326 0.002144 0.337623 P\n0.634444 0.497866 0.662423 P\n0.365708 0.997838 0.837636 P\n0.711502 0.668460 0.097357 O\n0.288274 0.168480 0.402608 O\n0.788379 0.331528 0.597415 O\n0.211604 0.831506 0.902636 O\n0.724282 0.322929 0.122206 O\n0.275682 0.823011 0.377836 O\n0.775682 0.677041 0.622162 O\n0.224379 0.176952 0.877834 O\n0.157394 0.514210 0.102481 O\n0.842373 0.014171 0.397688 O\n0.342614 0.485840 0.602417 O\n0.657769 0.985830 0.897618 O\n0.142174 0.009003 0.169646 O\n0.857477 0.508980 0.330338 O\n0.357833 0.991116 0.669687 O\n0.642073 0.491104 0.830402 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0712554473782143,
"density_atomic": 0.08206826401099448,
"volume": 341.1793869095234,
"volume_molar": 7.337965329927326,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.9770393,
"energy_per_atom": -7.534894260714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.9610393,
"band_gap": 3.8605,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.729000Z",
"spacegroup": 19
},
{
"id": "mp-504840",
"created_at": "2022-09-04T14:46:14.658441Z",
"structure_string": "K24 W6 O30\n1.0\n6.391046 0.000000 0.000000\n-1.136017 10.331165 0.000000\n-0.775931 -1.358137 17.158278\nK W O\n24 6 30\ndirect\n0.440511 0.420358 0.084750 K\n0.559489 0.579642 0.915250 K\n0.732059 0.540136 0.557971 K\n0.267941 0.459864 0.442029 K\n0.957832 0.296380 0.993733 K\n0.042168 0.703620 0.006267 K\n0.510918 0.011652 0.679748 K\n0.489082 0.988348 0.320252 K\n0.424549 0.805396 0.494347 K\n0.575451 0.194604 0.505653 K\n0.948736 0.499418 0.180149 K\n0.051264 0.500582 0.819851 K\n0.068459 0.087424 0.405103 K\n0.931541 0.912576 0.594897 K\n0.234723 0.595723 0.648755 K\n0.765277 0.404277 0.351245 K\n0.949594 0.161041 0.788859 K\n0.050406 0.838959 0.211141 K\n0.744283 0.952986 0.930177 K\n0.255717 0.047014 0.069823 K\n0.780758 0.114643 0.154552 K\n0.219242 0.885357 0.845448 K\n0.426909 0.648101 0.281231 K\n0.573091 0.351899 0.718769 K\n0.718161 0.733854 0.748904 W\n0.281839 0.266146 0.251096 W\n0.100292 0.256865 0.596964 W\n0.899708 0.743135 0.403036 W\n0.563249 0.773984 0.092648 W\n0.436751 0.226016 0.907352 W\n0.158733 0.841457 0.375546 O\n0.841267 0.158543 0.624454 O\n0.316592 0.662235 0.120468 O\n0.683408 0.337765 0.879532 O\n0.641352 0.634003 0.424163 O\n0.358648 0.365997 0.575837 O\n0.427541 0.817262 0.001297 O\n0.572459 0.182738 0.998703 O\n0.712573 0.626533 0.081366 O\n0.287427 0.373467 0.918634 O\n0.588189 0.761592 0.646761 O\n0.411811 0.238408 0.353239 O\n0.859128 0.717999 0.850557 O\n0.140872 0.282001 0.149443 O\n0.823786 0.882205 0.073277 O\n0.176214 0.117795 0.926723 O\n0.127855 0.339733 0.698490 O\n0.872145 0.660267 0.301510 O\n0.842681 0.592967 0.705278 O\n0.157319 0.407033 0.294722 O\n0.042194 0.680872 0.488655 O\n0.957806 0.319128 0.511345 O\n0.771671 0.895584 0.426067 O\n0.228329 0.104416 0.573933 O\n0.854915 0.905354 0.752508 O\n0.145085 0.094646 0.247492 O\n0.460559 0.118344 0.815895 O\n0.539441 0.881656 0.184105 O\n0.450740 0.692158 0.787521 O\n0.549260 0.307842 0.212479 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 3.695665592387646,
"density_atomic": 0.05296101614528971,
"volume": 1132.9087764366154,
"volume_molar": 11.37089353323445,
"formula_full": "K24 W6 O30",
"formula_reduced": "K4WO5",
"formula_anonymous": "AB4C5",
"energy": -378.07458233,
"energy_per_atom": -6.301243038833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.83658233,
"band_gap": 3.2323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.005000Z",
"spacegroup": 2
},
{
"id": "mp-770111",
"created_at": "2022-09-04T14:48:03.255447Z",
"structure_string": "Pr4 Bi4 O16\n1.0\n5.685292 0.000000 0.000000\n0.000000 5.755662 0.000000\n0.000000 0.000000 10.983351\nPr Bi O\n4 4 16\ndirect\n0.193194 0.750000 0.750000 Pr\n0.306806 0.750000 0.250000 Pr\n0.693194 0.250000 0.750000 Pr\n0.806806 0.250000 0.250000 Pr\n0.250000 0.202179 0.000000 Bi\n0.250000 0.297821 0.500000 Bi\n0.750000 0.702179 0.500000 Bi\n0.750000 0.797821 0.000000 Bi\n0.982013 0.449871 0.616632 O\n0.982013 0.050129 0.883368 O\n0.120720 0.429347 0.129799 O\n0.120720 0.070653 0.370201 O\n0.379280 0.070653 0.629799 O\n0.379280 0.429347 0.870201 O\n0.517987 0.050129 0.116632 O\n0.517987 0.449871 0.383368 O\n0.482013 0.550129 0.616632 O\n0.482013 0.949871 0.883368 O\n0.620720 0.570653 0.129799 O\n0.620720 0.929347 0.370201 O\n0.879280 0.929347 0.629799 O\n0.879280 0.570653 0.870201 O\n0.017987 0.949871 0.116632 O\n0.017987 0.550129 0.383368 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Pr",
"density": 7.649033054673412,
"density_atomic": 0.0667772179331001,
"volume": 359.40401147056014,
"volume_molar": 9.018256444934865,
"formula_full": "Pr4 Bi4 O16",
"formula_reduced": "PrBiO4",
"formula_anonymous": "ABC4",
"energy": -171.22332432,
"energy_per_atom": -7.134305179999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.23132432,
"band_gap": 0.3445999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.405000Z",
"spacegroup": 52
},
{
"id": "mp-1040880",
"created_at": "2022-09-04T14:42:01.270934Z",
"structure_string": "La1 Cr1 Cu1 O6\n1.0\n4.636769 0.000000 0.000000\n1.551287 4.471942 0.000000\n1.893493 1.101418 6.564381\nLa Cr Cu O\n1 1 1 6\ndirect\n0.754513 0.163973 0.767473 La\n0.521087 0.043002 0.332182 Cr\n0.999450 0.484729 0.028370 Cu\n0.754391 0.637779 0.843565 O\n0.329627 0.855834 0.528662 O\n0.721906 0.198190 0.421036 O\n0.772680 0.826017 0.161212 O\n0.206475 0.199995 0.869668 O\n0.281696 0.330245 0.206422 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-La-O",
"density": 4.27525759127092,
"density_atomic": 0.06612064892402182,
"volume": 136.11481657328795,
"volume_molar": 9.107806499176899,
"formula_full": "La1 Cr1 Cu1 O6",
"formula_reduced": "LaCrCuO6",
"formula_anonymous": "ABCD6",
"energy": -66.41831367,
"energy_per_atom": -7.37981263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.29731367,
"band_gap": 0.607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.177000Z",
"spacegroup": 1
},
{
"id": "mp-1234279",
"created_at": "2022-09-04T14:41:49.121743Z",
"structure_string": "Ca1 In4 Ge4 O14\n1.0\n-5.212115 -5.213345 -0.010815\n-5.212115 -0.010815 -5.213345\n0.000000 -5.224160 -5.224160\nCa In Ge O\n1 4 4 14\ndirect\n0.123214 0.123214 0.126786 Ca\n0.501961 0.501961 0.995147 In\n0.502291 0.994923 0.501393 In\n0.994923 0.502291 0.501393 In\n0.501961 0.501961 0.500931 In\n0.983672 0.983672 0.549724 Ge\n0.984479 0.547655 0.983933 Ge\n0.547655 0.984479 0.983933 Ge\n0.983672 0.983672 0.982932 Ge\n0.375021 0.375021 0.374979 O\n0.624448 0.624448 0.625552 O\n0.338454 0.911357 0.911804 O\n0.911357 0.338454 0.338385 O\n0.911357 0.338454 0.911804 O\n0.338454 0.911357 0.338385 O\n0.910066 0.910066 0.339934 O\n0.337103 0.337103 0.912897 O\n0.678685 0.071320 0.070345 O\n0.071320 0.678685 0.679649 O\n0.071320 0.678685 0.070345 O\n0.678685 0.071320 0.679649 O\n0.071065 0.071065 0.678935 O\n0.679207 0.679207 0.070793 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"In",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-In-O",
"density": 5.942509134747592,
"density_atomic": 0.08118069931601514,
"volume": 283.31857441221393,
"volume_molar": 7.418192761012551,
"formula_full": "Ca1 In4 Ge4 O14",
"formula_reduced": "CaIn4(Ge2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -141.46839694,
"energy_per_atom": -6.150799866956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.85039694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.088000Z",
"spacegroup": 216
},
{
"id": "mp-5745",
"created_at": "2022-09-04T14:41:28.261651Z",
"structure_string": "Nb2 C1 S2\n1.0\n1.644980 -2.849189 0.000000\n1.644980 2.849189 0.000000\n0.000000 0.000000 9.329075\nNb C S\n2 1 2\ndirect\n0.666667 0.333333 0.871595 Nb\n0.333333 0.666667 0.128405 Nb\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.305073 S\n0.333333 0.666667 0.694927 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"C",
"S"
],
"chemical_system": "C-Nb-S",
"density": 4.974194642185185,
"density_atomic": 0.05717676016424622,
"volume": 87.44811678096096,
"volume_molar": 10.5324973690373,
"formula_full": "Nb2 C1 S2",
"formula_reduced": "Nb2CS2",
"formula_anonymous": "AB2C2",
"energy": -42.94949741,
"energy_per_atom": -8.589899482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.94349741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.175000Z",
"spacegroup": 164
},
{
"id": "mp-12759",
"created_at": "2022-09-04T14:41:29.593920Z",
"structure_string": "Zn4 Cu2 Au2\n1.0\n4.502811 0.000000 0.000000\n0.000000 4.697271 0.000000\n0.000000 0.000000 5.561087\nZn Cu Au\n4 2 2\ndirect\n0.500000 0.818820 0.749618 Zn\n0.500000 0.818820 0.250382 Zn\n0.000000 0.181180 0.249618 Zn\n0.000000 0.181180 0.750382 Zn\n0.000000 0.686025 0.500000 Cu\n0.500000 0.313975 0.000000 Cu\n0.500000 0.322075 0.500000 Au\n0.000000 0.677925 0.000000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Zn",
"density": 11.0492765362186,
"density_atomic": 0.06801441429971045,
"volume": 117.62212587389814,
"volume_molar": 8.854212481288156,
"formula_full": "Zn4 Cu2 Au2",
"formula_reduced": "Zn2CuAu",
"formula_anonymous": "ABC2",
"energy": -21.03176648,
"energy_per_atom": -2.62897081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.03176648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.046000Z",
"spacegroup": 59
},
{
"id": "mp-760863",
"created_at": "2022-09-04T14:41:56.152564Z",
"structure_string": "Na4 Ti7 O16\n1.0\n6.084978 0.000000 0.000000\n0.000000 6.174355 0.000000\n0.000000 0.556456 9.008913\nNa Ti O\n4 7 16\ndirect\n0.000000 0.244913 0.626760 Na\n0.500000 0.227649 0.879111 Na\n0.500000 0.772351 0.120889 Na\n0.000000 0.755087 0.373240 Na\n0.244497 0.736855 0.755895 Ti\n0.755503 0.736855 0.755895 Ti\n0.000000 0.500000 0.000000 Ti\n0.244497 0.263145 0.244105 Ti\n0.755503 0.263145 0.244105 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.519216 0.719614 O\n0.500000 0.947896 0.724604 O\n0.000000 0.508618 0.776039 O\n0.000000 0.917062 0.721948 O\n0.767629 0.717616 0.956970 O\n0.232371 0.717616 0.956970 O\n0.767629 0.282384 0.043030 O\n0.232371 0.282384 0.043030 O\n0.000000 0.082938 0.278052 O\n0.500000 0.052104 0.275396 O\n0.500000 0.480784 0.280386 O\n0.000000 0.491382 0.223961 O\n0.292998 0.250358 0.489358 O\n0.707002 0.250358 0.489358 O\n0.707002 0.749642 0.510642 O\n0.292998 0.749642 0.510642 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.35087747857677,
"density_atomic": 0.07977021504809874,
"volume": 338.4721977209152,
"volume_molar": 7.549360066747788,
"formula_full": "Na4 Ti7 O16",
"formula_reduced": "Na4Ti7O16",
"formula_anonymous": "A4B7C16",
"energy": -224.66603995,
"energy_per_atom": -8.320964442592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.67403995,
"band_gap": 2.3982,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.407000Z",
"spacegroup": 10
},
{
"id": "mp-782065",
"created_at": "2022-09-04T14:41:17.710733Z",
"structure_string": "Li4 Te4 P4 O20\n1.0\n6.815606 0.000000 0.000000\n0.000000 7.365842 0.000000\n0.000000 0.000000 8.761650\nLi Te P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.721515 0.137156 Te\n0.750000 0.221515 0.362844 Te\n0.250000 0.778485 0.637156 Te\n0.750000 0.278485 0.862844 Te\n0.750000 0.636683 0.126992 P\n0.250000 0.136683 0.373008 P\n0.750000 0.863317 0.626992 P\n0.250000 0.363317 0.873008 P\n0.250000 0.473065 0.025890 O\n0.750000 0.143312 0.041512 O\n0.568315 0.766135 0.124066 O\n0.931685 0.766135 0.124066 O\n0.250000 0.016251 0.229659 O\n0.750000 0.516251 0.270341 O\n0.068315 0.266135 0.375934 O\n0.431685 0.266135 0.375934 O\n0.250000 0.643312 0.458488 O\n0.750000 0.973065 0.474110 O\n0.250000 0.026935 0.525890 O\n0.750000 0.356688 0.541512 O\n0.568315 0.733865 0.624066 O\n0.931685 0.733865 0.624066 O\n0.250000 0.483749 0.729659 O\n0.750000 0.983749 0.770341 O\n0.068315 0.233865 0.875934 O\n0.431685 0.233865 0.875934 O\n0.250000 0.856688 0.958488 O\n0.750000 0.526935 0.974110 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Te",
"P",
"O"
],
"chemical_system": "Li-O-P-Te",
"density": 3.7073929184764625,
"density_atomic": 0.07275070435251246,
"volume": 439.8582843259424,
"volume_molar": 8.277776570821647,
"formula_full": "Li4 Te4 P4 O20",
"formula_reduced": "LiTePO5",
"formula_anonymous": "ABCD5",
"energy": -211.88210963,
"energy_per_atom": -6.6213159259375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.14210963,
"band_gap": 3.5236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.866000Z",
"spacegroup": 62
},
{
"id": "mp-1027954",
"created_at": "2022-09-04T14:41:02.315755Z",
"structure_string": "Mg14 Zn1 B1\n1.0\n6.202769 -0.055073 0.000000\n-3.149079 5.454364 0.000000\n0.000000 0.000000 10.034229\nMg Zn B\n14 1 1\ndirect\n0.173046 0.336522 0.625000 Mg\n0.170636 0.835317 0.625000 Mg\n0.726293 0.369829 0.125000 Mg\n0.661349 0.331431 0.625000 Mg\n0.726293 0.856463 0.125000 Mg\n0.661349 0.829917 0.625000 Mg\n0.317359 0.150707 0.342581 Mg\n0.317359 0.150707 0.907419 Mg\n0.317359 0.666653 0.342581 Mg\n0.317359 0.666653 0.907419 Mg\n0.831837 0.165919 0.377287 Mg\n0.831837 0.165919 0.872713 Mg\n0.831095 0.665548 0.373365 Mg\n0.831095 0.665548 0.876635 Mg\n0.170611 0.335305 0.125000 Zn\n0.115126 0.807563 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"B"
],
"chemical_system": "B-Mg-Zn",
"density": 2.0477264179943364,
"density_atomic": 0.047373801940576006,
"volume": 337.73941175483077,
"volume_molar": 12.711964236169935,
"formula_full": "Mg14 Zn1 B1",
"formula_reduced": "Mg14ZnB",
"formula_anonymous": "ABC14",
"energy": -27.77012599,
"energy_per_atom": -1.735632874375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.77012599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.999000Z",
"spacegroup": 38
},
{
"id": "mp-1210585",
"created_at": "2022-09-04T14:41:01.754712Z",
"structure_string": "Mg1 Zn2 Sb2\n1.0\n2.192604 -3.797702 0.000000\n2.192604 3.797702 0.000000\n0.000000 0.000000 7.236050\nMg Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.620955 Zn\n0.666667 0.333333 0.379045 Zn\n0.333333 0.666667 0.234128 Sb\n0.666667 0.333333 0.765872 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Sb"
],
"chemical_system": "Mg-Sb-Zn",
"density": 5.493139140754842,
"density_atomic": 0.04149133075373582,
"volume": 120.50710134308738,
"volume_molar": 14.514214537353146,
"formula_full": "Mg1 Zn2 Sb2",
"formula_reduced": "Mg(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -13.36690128,
"energy_per_atom": -2.673380256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.98290128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.596000Z",
"spacegroup": 164
}
]
}