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=spacegroup&page=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=37",
"results": [
{
"id": "mp-1176414",
"created_at": "2022-09-04T14:39:22.522986Z",
"structure_string": "Na16 Sn8 C16 S4 O64\n1.0\n10.022732 0.000000 0.000000\n-4.988389 8.765220 0.000000\n-4.521503 -3.073552 17.087982\nNa Sn C S O\n16 8 16 4 64\ndirect\n0.325547 0.414430 0.834245 Na\n0.075668 0.792014 0.964200 Na\n0.285562 0.653528 0.539920 Na\n0.290179 0.116647 0.542289 Na\n0.923105 0.428015 0.840888 Na\n0.917102 0.996890 0.838728 Na\n0.920951 0.494348 0.344918 Na\n0.343352 0.222208 0.037831 Na\n0.678623 0.089935 0.660343 Na\n0.323818 0.913317 0.330669 Na\n0.678217 0.888441 0.463890 Na\n0.910419 0.684780 0.540626 Na\n0.918063 0.216417 0.042132 Na\n0.921823 0.922839 0.336946 Na\n0.334003 0.626900 0.039874 Na\n0.682386 0.598897 0.162184 Na\n0.513470 0.004378 0.998771 Sn\n0.497448 0.249681 0.751864 Sn\n0.008784 0.755614 0.743645 Sn\n0.495193 0.477773 0.495951 Sn\n0.004548 0.253781 0.249676 Sn\n0.496343 0.747859 0.750661 Sn\n0.486892 0.748112 0.244090 Sn\n0.502188 0.250684 0.249953 Sn\n0.290267 0.093421 0.863159 C\n0.665788 0.083835 0.849302 C\n0.350068 0.423594 0.651696 C\n0.706518 0.603842 0.824999 C\n0.718286 0.119150 0.326450 C\n0.695159 0.409390 0.640859 C\n0.713320 0.796505 0.645249 C\n0.734843 0.303331 0.150170 C\n0.267255 0.192009 0.351719 C\n0.276190 0.688140 0.857451 C\n0.264608 0.576771 0.356249 C\n0.668455 0.575553 0.358035 C\n0.295182 0.899330 0.667316 C\n0.284235 0.378169 0.169783 C\n0.349044 0.936743 0.139030 C\n0.739368 0.934939 0.148811 C\n0.878581 0.189520 0.561862 S\n0.122394 0.311703 0.938615 S\n0.874351 0.683948 0.061495 S\n0.122270 0.812012 0.438346 S\n0.409958 0.159679 0.924804 O\n0.933485 0.217040 0.649837 O\n0.693985 0.088450 0.536598 O\n0.302896 0.145294 0.794669 O\n0.701998 0.060117 0.917921 O\n0.929693 0.336749 0.531847 O\n0.936441 0.095860 0.529296 O\n0.381807 0.013962 0.209448 O\n0.580459 0.466005 0.819380 O\n0.357103 0.505851 0.712457 O\n0.654436 0.206612 0.836227 O\n0.352872 0.295951 0.661923 O\n0.686040 0.722895 0.820083 O\n0.699344 0.238919 0.319301 O\n0.422833 0.040244 0.678284 O\n0.060339 0.402552 0.968644 O\n0.071883 0.166124 0.972086 O\n0.846812 0.625555 0.835716 O\n0.339266 0.462921 0.585098 O\n0.851564 0.132139 0.319663 O\n0.695172 0.350470 0.707757 O\n0.578823 0.790021 0.652241 O\n0.611116 0.312323 0.158949 O\n0.302644 0.406564 0.962165 O\n0.056765 0.272608 0.850973 O\n0.138047 0.431225 0.345911 O\n0.273775 0.227092 0.421274 O\n0.151324 0.978079 0.860406 O\n0.281452 0.738020 0.925682 O\n0.571098 0.334618 0.580685 O\n0.836579 0.852771 0.706412 O\n0.862658 0.355783 0.211730 O\n0.368798 0.631911 0.424082 O\n0.147210 0.609312 0.801205 O\n0.137631 0.146632 0.292192 O\n0.862457 0.078229 0.153346 O\n0.707744 0.747021 0.577872 O\n0.819480 0.537865 0.641317 O\n0.725745 0.248019 0.084187 O\n0.693189 0.590831 0.037062 O\n0.934064 0.711703 0.149387 O\n0.419123 0.722400 0.848591 O\n0.391636 0.192004 0.338925 O\n0.271425 0.652198 0.299471 O\n0.153970 0.875338 0.644815 O\n0.686846 0.520723 0.420394 O\n0.151489 0.365441 0.177232 O\n0.931586 0.835406 0.032300 O\n0.938187 0.598173 0.027355 O\n0.611926 0.992807 0.339965 O\n0.316800 0.781426 0.677219 O\n0.680516 0.707705 0.355195 O\n0.306967 0.261330 0.178707 O\n0.335696 0.803827 0.137594 O\n0.384527 0.500862 0.150578 O\n0.636772 0.491476 0.288600 O\n0.648199 0.992987 0.788074 O\n0.065758 0.659229 0.465976 O\n0.050952 0.893499 0.468139 O\n0.337257 0.997435 0.077443 O\n0.743329 0.862859 0.206515 O\n0.301307 0.907518 0.467130 O\n0.064037 0.781657 0.350441 O\n0.619304 0.876753 0.086327 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Na",
"Sn",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sn",
"density": 2.944439282056356,
"density_atomic": 0.07194225372569255,
"volume": 1501.2040130378937,
"volume_molar": 8.370798033325066,
"formula_full": "Na16 Sn8 C16 S4 O64",
"formula_reduced": "Na4Sn2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -741.4785881199999,
"energy_per_atom": -6.865542482592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.51058812,
"band_gap": 0.4502000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.094000Z",
"spacegroup": 1
},
{
"id": "mp-676241",
"created_at": "2022-09-04T14:39:22.629766Z",
"structure_string": "Fe2 Cl6\n1.0\n3.755022 0.000000 0.000000\n-1.673611 7.404863 0.000000\n-0.632853 -0.941632 8.804545\nFe Cl\n2 6\ndirect\n0.417350 0.493254 0.140954 Fe\n0.614899 0.789541 0.660606 Fe\n0.178344 0.231520 0.204887 Cl\n0.675321 0.993388 0.509791 Cl\n0.011906 0.671880 0.214510 Cl\n0.426988 0.457870 0.899783 Cl\n0.163135 0.847312 0.814779 Cl\n0.530908 0.523986 0.536756 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe",
"density": 2.2004130998570646,
"density_atomic": 0.03267785608756013,
"volume": 244.81410220315692,
"volume_molar": 18.428812293755463,
"formula_full": "Fe2 Cl6",
"formula_reduced": "FeCl3",
"formula_anonymous": "AB3",
"energy": -37.15389715,
"energy_per_atom": -4.64423714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.46989715,
"band_gap": 0.6636,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0035196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.903000Z",
"spacegroup": 1
},
{
"id": "mp-777892",
"created_at": "2022-09-04T14:39:22.633214Z",
"structure_string": "Li4 V2 Fe3 Sb3 O16\n1.0\n6.135425 0.000000 0.000000\n-2.997312 5.363294 0.000000\n-0.189652 -0.142327 9.770776\nLi V Fe Sb O\n4 2 3 3 16\ndirect\n0.326190 0.659785 0.882872 Li\n0.973205 0.987676 0.987734 Li\n0.984251 0.990535 0.503261 Li\n0.649098 0.323977 0.401269 Li\n0.349044 0.679508 0.499031 V\n0.694275 0.344803 0.975851 V\n0.664606 0.832120 0.214844 Fe\n0.834355 0.664204 0.712129 Fe\n0.833028 0.171355 0.712946 Fe\n0.169999 0.832831 0.213902 Sb\n0.170606 0.339026 0.214884 Sb\n0.342944 0.170738 0.714132 Sb\n0.180162 0.852505 0.597363 O\n0.035427 0.521869 0.337427 O\n0.314799 0.655703 0.100643 O\n0.018305 0.011871 0.317670 O\n0.016030 0.016790 0.807405 O\n0.171456 0.330518 0.600495 O\n0.468081 0.960180 0.337524 O\n0.465879 0.504900 0.339474 O\n0.317477 0.157166 0.102705 O\n0.669706 0.842588 0.595479 O\n0.505557 0.460955 0.850060 O\n0.520036 0.035063 0.839830 O\n0.653588 0.318793 0.602815 O\n0.858069 0.687057 0.100709 O\n0.957670 0.468895 0.844192 O\n0.856157 0.178890 0.101193 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb-V",
"density": 4.743516743198429,
"density_atomic": 0.08708687733574734,
"volume": 321.5180157631693,
"volume_molar": 6.91509552786323,
"formula_full": "Li4 V2 Fe3 Sb3 O16",
"formula_reduced": "Li4V2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.72159556,
"energy_per_atom": -7.0614855557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.56159556,
"band_gap": 0.5435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8130441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.392000Z",
"spacegroup": 1
},
{
"id": "mp-775969",
"created_at": "2022-09-04T14:39:22.660224Z",
"structure_string": "V3 Cr3 W2 O16\n1.0\n5.980107 0.000000 0.000000\n-2.970872 5.221520 0.000000\n-0.168814 -0.102338 9.253319\nV Cr W O\n3 3 2 16\ndirect\n0.339901 0.170536 0.776250 V\n0.171307 0.827259 0.282009 V\n0.164994 0.335220 0.285175 V\n0.829128 0.661385 0.791873 Cr\n0.827973 0.167715 0.791635 Cr\n0.660774 0.828560 0.293124 Cr\n0.674924 0.337143 0.508352 W\n0.340939 0.668462 0.006629 W\n0.829607 0.650182 0.406096 O\n0.948163 0.473456 0.662746 O\n0.645036 0.323213 0.890800 O\n0.010066 0.004646 0.699244 O\n0.001708 0.986775 0.200522 O\n0.825744 0.173320 0.405311 O\n0.519394 0.473921 0.654735 O\n0.520738 0.047466 0.654767 O\n0.654728 0.829687 0.905033 O\n0.356076 0.177438 0.402455 O\n0.471912 0.951585 0.160227 O\n0.478616 0.529494 0.156854 O\n0.323925 0.672521 0.391658 O\n0.179251 0.827011 0.903178 O\n0.047285 0.529311 0.152644 O\n0.177810 0.353892 0.902965 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-V-W",
"density": 5.359036051834179,
"density_atomic": 0.08306303715467578,
"volume": 288.93718339853643,
"volume_molar": 7.250084955099674,
"formula_full": "V3 Cr3 W2 O16",
"formula_reduced": "V3Cr3(WO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -215.87557171,
"energy_per_atom": -8.994815487916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.91057171,
"band_gap": 1.0399000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.118000Z",
"spacegroup": 1
},
{
"id": "mp-761021",
"created_at": "2022-09-04T14:39:23.143148Z",
"structure_string": "Li3 Cu1 Te4 O12\n1.0\n5.307740 0.000000 0.000000\n0.009063 5.715457 0.000000\n0.027778 0.826711 7.797379\nLi Cu Te O\n3 1 4 12\ndirect\n0.501329 0.953942 0.226344 Li\n0.996876 0.416454 0.207158 Li\n0.501630 0.913636 0.707773 Li\n0.999412 0.492192 0.747241 Cu\n0.000169 0.995181 0.002116 Te\n0.494597 0.487305 0.493816 Te\n0.007436 0.010715 0.500582 Te\n0.493849 0.512995 0.014098 Te\n0.699325 0.185735 0.572001 O\n0.867648 0.031589 0.264350 O\n0.659459 0.835431 0.958018 O\n0.824402 0.721759 0.582662 O\n0.200217 0.696457 0.096482 O\n0.636516 0.535195 0.253214 O\n0.362563 0.547584 0.783103 O\n0.813091 0.364603 0.957843 O\n0.162411 0.327199 0.432866 O\n0.322793 0.224744 0.092372 O\n0.140132 0.032906 0.734552 O\n0.316145 0.855179 0.443808 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te",
"density": 5.523102666068432,
"density_atomic": 0.08455138950185336,
"volume": 236.54253487533285,
"volume_molar": 7.122462203732318,
"formula_full": "Li3 Cu1 Te4 O12",
"formula_reduced": "Li3Cu(TeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -113.31012778,
"energy_per_atom": -5.665506389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.06612778000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.943000Z",
"spacegroup": 1
},
{
"id": "mp-1176070",
"created_at": "2022-09-04T14:39:22.766428Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.972314 0.000000 0.000000\n-1.603565 5.617556 0.000000\n-1.193825 -0.477395 10.349810\nLi Mn Co O\n9 2 5 16\ndirect\n0.009345 0.253754 0.258153 Li\n0.495142 0.873657 0.622714 Li\n0.993315 0.994442 0.504072 Li\n0.493426 0.624260 0.870858 Li\n0.996907 0.747427 0.738566 Li\n0.508279 0.379174 0.133559 Li\n0.996137 0.500380 0.000477 Li\n0.503341 0.126172 0.370597 Li\n0.000787 0.501597 0.501836 Li\n0.998960 0.998697 0.001417 Mn\n0.992964 0.246197 0.746229 Mn\n0.511086 0.625615 0.384351 Co\n0.502418 0.876092 0.126637 Co\n0.492504 0.123420 0.870089 Co\n0.009309 0.751037 0.252751 Co\n0.499499 0.381581 0.617252 Co\n0.746803 0.164748 0.064779 O\n0.270946 0.794570 0.425413 O\n0.760679 0.917210 0.315326 O\n0.245149 0.530990 0.693603 O\n0.733870 0.680281 0.560530 O\n0.228202 0.290235 0.920784 O\n0.743010 0.411147 0.813775 O\n0.265331 0.051716 0.185003 O\n0.281621 0.333790 0.440513 O\n0.744500 0.960681 0.811041 O\n0.233968 0.071118 0.687260 O\n0.749976 0.704832 0.067519 O\n0.254086 0.838477 0.935669 O\n0.732616 0.459428 0.315617 O\n0.245746 0.585071 0.180481 O\n0.760079 0.202200 0.583136 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152885341864754,
"density_atomic": 0.1106908300828649,
"volume": 289.0935046384989,
"volume_molar": 5.440505555421105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.74367142,
"energy_per_atom": -6.491989731875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.22567142,
"band_gap": 0.0849999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.047000Z",
"spacegroup": 1
},
{
"id": "mp-851256",
"created_at": "2022-09-04T14:39:22.812740Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.770625 0.000000 0.000000\n-4.875868 -8.482567 0.000000\n-0.116531 0.008395 -14.129779\nLi V P O\n8 6 16 58\ndirect\n0.913190 0.683312 0.062526 Li\n0.772684 0.095471 0.058199 Li\n0.307977 0.221953 0.060094 Li\n0.669651 0.902713 0.437942 Li\n0.330881 0.091916 0.559103 Li\n0.682856 0.772830 0.939833 Li\n0.232516 0.333873 0.439756 Li\n0.975648 0.946693 0.495345 Li\n0.566754 0.002006 0.249375 V\n0.431059 0.995870 0.753784 V\n0.569704 0.561868 0.744833 V\n0.432559 0.433851 0.248886 V\n0.005049 0.567131 0.257016 V\n0.998176 0.435519 0.747134 V\n0.914070 0.683810 0.843860 P\n0.776885 0.691207 0.338329 P\n0.918188 0.224143 0.341614 P\n0.670310 0.337306 0.131255 P\n0.662815 0.327305 0.629336 P\n0.774371 0.091760 0.838342 P\n0.684296 0.911857 0.657428 P\n0.319949 0.230518 0.842515 P\n0.678806 0.767651 0.156226 P\n0.315262 0.088242 0.344996 P\n0.226565 0.912615 0.163420 P\n0.336316 0.665159 0.372362 P\n0.336274 0.662889 0.868624 P\n0.083009 0.779188 0.659345 P\n0.224767 0.314038 0.661050 P\n0.082869 0.315807 0.156073 P\n0.001796 0.800253 0.576643 O\n0.916356 0.657414 0.334318 O\n0.749102 0.749965 0.066029 O\n0.744414 0.661334 0.835500 O\n0.905757 0.524181 0.820562 O\n0.817584 0.486234 0.176642 O\n0.917480 0.382724 0.330219 O\n0.990362 0.236242 0.069984 O\n0.916562 0.259837 0.833755 O\n0.666653 0.479480 0.675124 O\n0.618706 0.538302 0.332095 O\n0.810714 0.328169 0.674632 O\n0.675937 0.343579 0.025654 O\n0.658207 0.332626 0.524724 O\n0.673292 0.186677 0.169606 O\n0.478724 0.381610 0.820338 O\n0.516797 0.331285 0.170111 O\n0.745269 0.085078 0.338331 O\n0.794809 0.002202 0.748264 O\n0.765840 0.979114 0.566473 O\n0.760601 0.002375 0.927440 O\n0.619993 0.098176 0.820554 O\n0.509820 0.181206 0.668968 O\n0.662643 0.916974 0.157422 O\n0.471695 0.090670 0.330940 O\n0.340335 0.258295 0.333306 O\n0.797202 0.789276 0.241293 O\n0.796736 0.799947 0.418049 O\n0.227438 0.230052 0.573178 O\n0.651510 0.739869 0.670009 O\n0.529364 0.914500 0.672263 O\n0.345158 0.086266 0.831446 O\n0.489044 0.811106 0.334068 O\n0.380757 0.905319 0.180569 O\n0.234071 0.005676 0.078514 O\n0.231664 0.021357 0.436175 O\n0.201361 0.989801 0.258048 O\n0.258768 0.916308 0.663818 O\n0.486042 0.662922 0.829948 O\n0.518210 0.620234 0.178284 O\n0.342588 0.816613 0.821774 O\n0.337556 0.672268 0.973093 O\n0.325192 0.660068 0.477516 O\n0.189155 0.671236 0.324635 O\n0.382072 0.472696 0.674320 O\n0.322347 0.509833 0.332165 O\n0.082949 0.742786 0.163309 O\n0.009013 0.798811 0.757423 O\n0.988370 0.750986 0.936341 O\n0.077894 0.618055 0.669488 O\n0.185888 0.524453 0.820119 O\n0.091524 0.475394 0.179088 O\n0.251515 0.338213 0.157778 O\n0.250422 0.237603 0.933415 O\n0.205030 0.209189 0.753506 O\n0.084935 0.344990 0.664791 O\n0.006248 0.215359 0.425823 O\n0.997710 0.205241 0.247414 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5306655725481173,
"density_atomic": 0.07514457959286305,
"volume": 1171.0758178006747,
"volume_molar": 8.01407206298611,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.14802118,
"energy_per_atom": -7.6153184225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.10202118,
"band_gap": 0.4872999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7954924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.253000Z",
"spacegroup": 1
},
{
"id": "mp-1177778",
"created_at": "2022-09-04T14:39:22.819854Z",
"structure_string": "Li6 V3 Fe3 P12 O42\n1.0\n7.041178 0.000000 0.000000\n-0.019536 -8.252798 0.000000\n-2.299923 0.001285 -13.861911\nLi V Fe P O\n6 3 3 12 42\ndirect\n0.382307 0.863379 0.058659 Li\n0.951016 0.363375 0.274678 Li\n0.716187 0.862725 0.392007 Li\n0.283802 0.362712 0.607995 Li\n0.049064 0.863454 0.725276 Li\n0.617224 0.362654 0.941281 Li\n0.343640 0.499355 0.072292 V\n0.989733 0.999409 0.261106 V\n0.010151 0.499186 0.738726 V\n0.673268 0.498988 0.405413 Fe\n0.326725 0.999011 0.594633 Fe\n0.660008 0.999294 0.927705 Fe\n0.611214 0.179502 0.133143 P\n0.984554 0.784115 0.070368 P\n0.348796 0.284064 0.262778 P\n0.722129 0.679442 0.200109 P\n0.318962 0.783200 0.404157 P\n0.054973 0.681115 0.533070 P\n0.945038 0.181173 0.466851 P\n0.681022 0.283129 0.595662 P\n0.278856 0.179513 0.800145 P\n0.651392 0.784394 0.737255 P\n0.014612 0.282853 0.929238 P\n0.389207 0.681094 0.866728 P\n0.164096 0.322813 0.017155 O\n0.158447 0.696459 0.043221 O\n0.049587 0.934268 0.132202 O\n0.580151 0.036734 0.062690 O\n0.576991 0.343560 0.082182 O\n0.526994 0.678435 0.132391 O\n0.283945 0.434197 0.201208 O\n0.445090 0.153211 0.198595 O\n0.888064 0.653101 0.134793 O\n0.174733 0.196382 0.290150 O\n0.169394 0.822821 0.316301 O\n0.806390 0.178511 0.200944 O\n0.756412 0.843483 0.251193 O\n0.753011 0.536768 0.270721 O\n0.498094 0.325205 0.350691 O\n0.493792 0.694098 0.377421 O\n0.222137 0.652883 0.468467 O\n0.382874 0.932843 0.466223 O\n0.139667 0.179065 0.534013 O\n0.913175 0.038391 0.395849 O\n0.907667 0.345480 0.415764 O\n0.092440 0.845425 0.584271 O\n0.086653 0.538409 0.604220 O\n0.860353 0.678958 0.465983 O\n0.617335 0.432778 0.533848 O\n0.777690 0.152991 0.531596 O\n0.506020 0.193985 0.622585 O\n0.502047 0.825173 0.649422 O\n0.246699 0.036919 0.729362 O\n0.243319 0.343613 0.748894 O\n0.193864 0.678980 0.799259 O\n0.830567 0.322808 0.683711 O\n0.825156 0.696630 0.709988 O\n0.111008 0.152899 0.864963 O\n0.554685 0.653187 0.801483 O\n0.715039 0.933620 0.799643 O\n0.473290 0.178453 0.867540 O\n0.425393 0.845388 0.917622 O\n0.419856 0.538242 0.937549 O\n0.949462 0.433344 0.867962 O\n0.839317 0.193892 0.956009 O\n0.835209 0.825206 0.982640 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.897753381447481,
"density_atomic": 0.08193591176832236,
"volume": 805.5076043654472,
"volume_molar": 7.349818449604716,
"formula_full": "Li6 V3 Fe3 P12 O42",
"formula_reduced": "Li2VFe(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -510.5690539,
"energy_per_atom": -7.735894756060605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.8470539,
"band_gap": 1.8187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1328652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.201000Z",
"spacegroup": 1
},
{
"id": "mp-1175685",
"created_at": "2022-09-04T14:39:22.897523Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.119769 0.000000 0.000000\n-1.753176 7.433039 0.000000\n-1.588184 -1.498162 7.515807\nLi Mn Co O\n9 2 5 16\ndirect\n0.494191 0.123652 0.869581 Li\n0.499134 0.997505 0.506184 Li\n0.499586 0.372278 0.621762 Li\n0.500116 0.248727 0.252010 Li\n0.507285 0.629210 0.383247 Li\n0.498912 0.500290 0.000677 Li\n0.498658 0.873736 0.123850 Li\n0.503546 0.753453 0.741413 Li\n0.002875 0.876173 0.626123 Li\n0.001881 0.001439 0.997294 Mn\n0.994389 0.500988 0.500477 Mn\n0.001299 0.754131 0.258315 Co\n0.994393 0.628904 0.867431 Co\n0.004575 0.376939 0.126304 Co\n0.001752 0.247884 0.748201 Co\n0.001982 0.121378 0.383710 Co\n0.784274 0.129240 0.120387 O\n0.781088 0.013815 0.768592 O\n0.784218 0.379628 0.876842 O\n0.761292 0.257163 0.496734 O\n0.771085 0.614889 0.622483 O\n0.769119 0.501300 0.265915 O\n0.767354 0.880433 0.363915 O\n0.767043 0.760770 0.999984 O\n0.225388 0.133153 0.624359 O\n0.228027 0.998490 0.237034 O\n0.216620 0.372871 0.376952 O\n0.241118 0.239802 0.003974 O\n0.223582 0.616331 0.124738 O\n0.219092 0.490298 0.732429 O\n0.224165 0.869761 0.886224 O\n0.231960 0.735367 0.492863 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1975499963749545,
"density_atomic": 0.11188131989322853,
"volume": 286.0173622418693,
"volume_molar": 5.382615047576395,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.22225799,
"energy_per_atom": -6.5069455621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.70425799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.249000Z",
"spacegroup": 1
},
{
"id": "mp-775902",
"created_at": "2022-09-04T14:39:22.903313Z",
"structure_string": "Li2 V6 O2 F22\n1.0\n5.286813 0.000000 0.000000\n0.045790 5.452383 0.000000\n0.024754 2.622731 15.236148\nLi V O F\n2 6 2 22\ndirect\n0.812932 0.699880 0.160687 Li\n0.230721 0.185655 0.176566 Li\n0.472793 0.858587 0.339696 V\n0.012966 0.008439 0.998598 V\n0.000574 0.666453 0.667279 V\n0.505377 0.506260 0.989502 V\n0.001612 0.327657 0.344378 V\n0.500456 0.166324 0.667332 V\n0.069120 0.959297 0.108768 O\n0.281483 0.123435 0.312425 O\n0.199013 0.975663 0.644543 F\n0.314702 0.811884 0.970757 F\n0.698824 0.855631 0.690810 F\n0.087054 0.624445 0.779065 F\n0.434366 0.761151 0.454978 F\n0.920438 0.707929 0.554579 F\n0.576134 0.876710 0.218422 F\n0.600909 0.539373 0.880265 F\n0.203237 0.627699 0.315197 F\n0.302415 0.475950 0.643349 F\n0.203408 0.325458 0.969948 F\n0.794608 0.682431 0.027713 F\n0.710433 0.536676 0.351113 F\n0.801105 0.358206 0.689250 F\n0.414260 0.458203 0.108221 F\n0.085034 0.290623 0.454915 F\n0.415742 0.128932 0.779083 F\n0.940855 0.379673 0.220277 F\n0.583940 0.201141 0.554912 F\n0.897631 0.026944 0.887324 F\n0.691150 0.200020 0.019437 F\n0.788405 0.040381 0.359265 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.909371811935582,
"density_atomic": 0.0728608932783359,
"volume": 439.1930782094147,
"volume_molar": 8.265257930608701,
"formula_full": "Li2 V6 O2 F22",
"formula_reduced": "LiV3OF11",
"formula_anonymous": "ABC3D11",
"energy": -205.29849744,
"energy_per_atom": -6.415578045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.56049744,
"band_gap": 1.2936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.783000Z",
"spacegroup": 1
},
{
"id": "mp-761093",
"created_at": "2022-09-04T14:39:22.911039Z",
"structure_string": "Na12 Fe20 O32\n1.0\n8.725009 0.035073 -0.032850\n0.034849 8.852954 -0.040375\n-0.033401 -0.040648 8.885985\nNa Fe O\n12 20 32\ndirect\n0.125995 0.122508 0.130353 Na\n0.125896 0.626318 0.625626 Na\n0.123915 0.371922 0.372758 Na\n0.125353 0.879018 0.373353 Na\n0.130612 0.876937 0.875929 Na\n0.370128 0.127115 0.374564 Na\n0.374135 0.122035 0.874525 Na\n0.375591 0.627669 0.871889 Na\n0.616043 0.125186 0.624874 Na\n0.626379 0.624013 0.122926 Na\n0.621197 0.625227 0.626419 Na\n0.876513 0.370880 0.126997 Na\n0.122657 0.123548 0.620238 Fe\n0.128038 0.627788 0.126621 Fe\n0.132581 0.372721 0.875381 Fe\n0.380634 0.367711 0.123683 Fe\n0.374488 0.374948 0.621452 Fe\n0.364446 0.624262 0.377585 Fe\n0.375327 0.878435 0.125978 Fe\n0.369364 0.878355 0.626033 Fe\n0.624827 0.126441 0.127381 Fe\n0.624169 0.380686 0.377021 Fe\n0.621370 0.375220 0.871648 Fe\n0.624984 0.869300 0.378521 Fe\n0.624279 0.873139 0.874326 Fe\n0.872179 0.126211 0.375646 Fe\n0.871637 0.368812 0.622167 Fe\n0.875263 0.623727 0.376697 Fe\n0.875184 0.124982 0.879033 Fe\n0.873663 0.621901 0.860707 Fe\n0.878760 0.877737 0.126736 Fe\n0.875673 0.877976 0.624347 Fe\n0.149923 0.386077 0.103377 O\n0.143136 0.855270 0.121284 O\n0.135210 0.362424 0.645990 O\n0.122330 0.892538 0.627586 O\n0.098050 0.129189 0.397911 O\n0.105060 0.149808 0.864050 O\n0.119803 0.622083 0.356463 O\n0.099880 0.602585 0.892183 O\n0.351131 0.106970 0.622263 O\n0.399619 0.138981 0.126053 O\n0.391745 0.395460 0.366786 O\n0.381527 0.377903 0.883960 O\n0.362370 0.616465 0.145302 O\n0.370012 0.640228 0.597105 O\n0.396832 0.855931 0.384110 O\n0.399858 0.872130 0.850142 O\n0.638114 0.121857 0.351595 O\n0.611615 0.357263 0.116861 O\n0.610953 0.371574 0.642158 O\n0.639442 0.630842 0.370647 O\n0.641810 0.141375 0.900756 O\n0.651525 0.605269 0.878934 O\n0.615301 0.895098 0.134908 O\n0.629777 0.879434 0.607757 O\n0.882425 0.109352 0.630431 O\n0.854005 0.105221 0.125841 O\n0.857072 0.396049 0.394331 O\n0.893549 0.642603 0.138434 O\n0.878137 0.643823 0.623466 O\n0.870571 0.387131 0.857340 O\n0.857854 0.858603 0.389946 O\n0.860088 0.857736 0.860611 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.608411627513478,
"density_atomic": 0.09324860141965961,
"volume": 686.3373715598364,
"volume_molar": 6.4581566568464925,
"formula_full": "Na12 Fe20 O32",
"formula_reduced": "Na3Fe5O8",
"formula_anonymous": "A3B5C8",
"energy": -448.66123529,
"energy_per_atom": -7.01033180140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.55723529,
"band_gap": 1.1562999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.390000Z",
"spacegroup": 1
},
{
"id": "mp-776229",
"created_at": "2022-09-04T14:39:23.148680Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.192943 0.000000 0.000000\n-2.716444 7.758844 0.000000\n-2.735621 -3.876072 6.731503\nTi N O\n16 16 8\ndirect\n0.512925 0.499432 0.500969 Ti\n0.214071 0.759891 0.455721 Ti\n0.959122 0.208408 0.258402 Ti\n0.462095 0.712081 0.246178 Ti\n0.291200 0.238761 0.035536 Ti\n0.001561 0.009905 0.498570 Ti\n0.759499 0.964421 0.704032 Ti\n0.987580 0.499379 0.991793 Ti\n0.243907 0.544139 0.793707 Ti\n0.503436 0.008803 0.012270 Ti\n0.734844 0.451130 0.201115 Ti\n0.251054 0.035711 0.295593 Ti\n0.710290 0.750935 0.961799 Ti\n0.038863 0.797020 0.755288 Ti\n0.546143 0.288819 0.749371 Ti\n0.791149 0.250819 0.543617 Ti\n0.771947 0.723169 0.730950 N\n0.549814 0.509910 0.277151 N\n0.507260 0.771068 0.045451 N\n0.724015 0.231753 0.271308 N\n0.235728 0.771656 0.226043 N\n0.040352 0.051628 0.776209 N\n0.055431 0.278647 0.541642 N\n0.765213 0.223724 0.777454 N\n0.774605 0.550013 0.008702 N\n0.958244 0.953215 0.226050 N\n0.724690 0.957482 0.450224 N\n0.993950 0.541436 0.770265 N\n0.264529 0.988740 0.038870 N\n0.487373 0.222895 0.949105 N\n0.276976 0.034518 0.551127 N\n0.538579 0.268240 0.490402 N\n0.272146 0.761277 0.721621 O\n0.222452 0.276618 0.265563 O\n0.454264 0.732720 0.510583 O\n0.008189 0.458201 0.235535 O\n0.226033 0.448539 0.987348 O\n0.956096 0.723733 0.461209 O\n0.735009 0.009017 0.959076 O\n0.449368 0.492144 0.724147 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.338423654487512,
"density_atomic": 0.09347834058764205,
"volume": 427.9066118262699,
"volume_molar": 6.442284621381195,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -384.62965946,
"energy_per_atom": -9.615741486500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.3576594599999,
"band_gap": 1.0034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.470000Z",
"spacegroup": 1
}
]
}