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=-updated_at&page=93",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=91",
"results": [
{
"id": "mp-531661",
"created_at": "2022-09-04T14:48:30.160098Z",
"structure_string": "Nd10 Ti12 O39\n1.0\n-7.273009 0.000000 0.000000\n-0.192872 -10.289461 0.000000\n3.623792 4.948810 10.926779\nNd Ti O\n10 12 39\ndirect\n0.638428 0.174325 0.829392 Nd\n0.835556 0.834577 0.680697 Nd\n0.005333 0.492243 0.509085 Nd\n0.347064 0.829549 0.687196 Nd\n0.159488 0.157263 0.323832 Nd\n0.494180 0.985785 0.493360 Nd\n0.354746 0.830685 0.149032 Nd\n0.667903 0.167576 0.335663 Nd\n0.818327 0.352185 0.170971 Nd\n0.024560 0.506674 0.979508 Nd\n0.985360 0.999734 0.995922 Ti\n0.495982 0.006769 0.005137 Ti\n0.332428 0.335290 0.667502 Ti\n0.493381 0.504487 0.500025 Ti\n0.658259 0.660188 0.838403 Ti\n0.824691 0.336314 0.665885 Ti\n0.675286 0.666913 0.336352 Ti\n0.165888 0.169623 0.840451 Ti\n0.843488 0.829168 0.167713 Ti\n0.002484 0.003814 0.505631 Ti\n0.166882 0.673484 0.330406 Ti\n0.321866 0.336007 0.166484 Ti\n0.327020 0.256152 0.783065 O\n0.776837 0.667136 0.000723 O\n0.752546 0.105367 0.002022 O\n0.875752 0.820995 0.871676 O\n0.850626 0.521457 0.794658 O\n0.710500 0.610937 0.483127 O\n0.931954 0.285798 0.818248 O\n0.071751 0.386400 0.652665 O\n0.260594 0.947007 0.012604 O\n0.086012 0.983075 0.662569 O\n0.382673 0.058418 0.866295 O\n0.016880 0.945501 0.131289 O\n0.215778 0.130093 0.524840 O\n0.176384 0.852207 0.454470 O\n0.274289 0.614452 0.480592 O\n0.461379 0.514100 0.784772 O\n0.497689 0.815922 0.873101 O\n0.585111 0.661863 0.669432 O\n0.416143 0.023343 0.317640 O\n0.579315 0.955887 0.676768 O\n0.420579 0.731693 0.338120 O\n0.579914 0.245052 0.661874 O\n0.414219 0.349419 0.336599 O\n0.520983 0.197276 0.138992 O\n0.709972 0.385129 0.531673 O\n0.551896 0.479367 0.215509 O\n0.979608 0.055272 0.860239 O\n0.626203 0.940117 0.128763 O\n0.777511 0.857936 0.471857 O\n0.813133 0.135545 0.532219 O\n0.915927 0.994247 0.330418 O\n0.914029 0.304597 0.335011 O\n0.922049 0.591805 0.332064 O\n0.078002 0.729981 0.192555 O\n0.313602 0.387967 0.529483 O\n0.118391 0.200485 0.141395 O\n0.118377 0.472196 0.176156 O\n0.250665 0.318167 0.996385 O\n0.664128 0.739987 0.211482 O\n",
"nsites": 61,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.362728343629262,
"density_atomic": 0.07459864263141987,
"volume": 817.7092484295108,
"volume_molar": 8.072721630813644,
"formula_full": "Nd10 Ti12 O39",
"formula_reduced": "Nd10Ti12O39",
"formula_anonymous": "A10B12C39",
"energy": -552.06851207,
"energy_per_atom": -9.050303476557376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.27551207,
"band_gap": 1.1720000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.875000Z",
"spacegroup": 1
},
{
"id": "mp-1110968",
"created_at": "2022-09-04T14:48:25.933151Z",
"structure_string": "Cs2 Na1 Mo1 F6\n1.0\n6.379270 0.000007 0.000005\n3.189642 5.524607 0.000005\n3.189642 1.841540 5.208646\nCs Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.232094 0.767907 0.232094 F\n0.767906 0.767906 0.232093 F\n0.767906 0.232093 0.767906 F\n0.767907 0.232094 0.232094 F\n0.232093 0.767906 0.767907 F\n0.232094 0.232094 0.767907 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Mo",
"F"
],
"chemical_system": "Cs-F-Mo-Na",
"density": 4.511478368883013,
"density_atomic": 0.054475765002524525,
"volume": 183.56786728073627,
"volume_molar": 11.05471535777592,
"formula_full": "Cs2 Na1 Mo1 F6",
"formula_reduced": "Cs2NaMoF6",
"formula_anonymous": "ABC2D6",
"energy": -55.199752720000006,
"energy_per_atom": -5.519975272000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.22575272,
"band_gap": 4.3824000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.858000Z",
"spacegroup": 225
},
{
"id": "mp-1078291",
"created_at": "2022-09-04T14:48:29.860240Z",
"structure_string": "La2 Co4 As2 N2\n1.0\n1.885143 -5.531313 0.000000\n1.885143 5.531313 0.000000\n0.000000 0.000000 6.957496\nLa Co As N\n2 4 2 2\ndirect\n0.543305 0.456695 0.250000 La\n0.456695 0.543305 0.750000 La\n0.836320 0.163680 0.447331 Co\n0.163680 0.836320 0.552669 Co\n0.836320 0.163680 0.052669 Co\n0.163680 0.836320 0.947331 Co\n0.269835 0.730165 0.250000 As\n0.730165 0.269835 0.750000 As\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Co",
"As",
"N"
],
"chemical_system": "As-Co-La-N",
"density": 7.912672270642784,
"density_atomic": 0.06891987874409271,
"volume": 145.09601848156362,
"volume_molar": 8.737886470115376,
"formula_full": "La2 Co4 As2 N2",
"formula_reduced": "LaCo2AsN",
"formula_anonymous": "ABCD2",
"energy": -72.30769199999999,
"energy_per_atom": -7.230769199999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.585692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9781179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.836000Z",
"spacegroup": 63
},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"Si"
],
"chemical_system": "Cr-Fe-Si",
"density": 7.401774701878982,
"density_atomic": 0.09159544672616929,
"volume": 174.68117217478147,
"volume_molar": 6.5747162934895576,
"formula_full": "Cr1 Fe11 Si4",
"formula_reduced": "CrFe11Si4",
"formula_anonymous": "AB4C11",
"energy": -129.02661698,
"energy_per_atom": -8.06416356125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.31061698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3265986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.817000Z",
"spacegroup": 166
},
{
"id": "mp-1200251",
"created_at": "2022-09-04T14:48:27.790389Z",
"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 3.8600839670234164,
"density_atomic": 0.08751123382145241,
"volume": 411.3757563223271,
"volume_molar": 6.881563082845871,
"formula_full": "Cu8 P4 H4 O20",
"formula_reduced": "Cu2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -226.61516167,
"energy_per_atom": -6.294865601944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.87516167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.001045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.789000Z",
"spacegroup": 14
},
{
"id": "mp-1379095",
"created_at": "2022-09-04T14:48:26.648912Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n8.525511 0.000000 0.000000\n-4.258004 7.417876 0.000000\n-0.000254 -4.870486 7.717268\nLi Sn P O\n2 4 6 24\ndirect\n0.282558 0.243926 0.628176 Li\n0.717442 0.756074 0.371824 Li\n0.849875 0.142072 0.567477 Sn\n0.656702 0.351896 0.956405 Sn\n0.343298 0.648104 0.043595 Sn\n0.150125 0.857928 0.432523 Sn\n0.250483 0.458260 0.754468 P\n0.954736 0.749960 0.747498 P\n0.540979 0.040605 0.752632 P\n0.459021 0.959395 0.247368 P\n0.045264 0.250040 0.252502 P\n0.749517 0.541740 0.245532 P\n0.791411 0.382580 0.414186 O\n0.619013 0.980139 0.418925 O\n0.034490 0.205668 0.435003 O\n0.778330 0.536917 0.094770 O\n0.473860 0.148961 0.099473 O\n0.846583 0.213950 0.118476 O\n0.452563 0.473372 0.788072 O\n0.117954 0.263395 0.721221 O\n0.871127 0.883391 0.729896 O\n0.820681 0.541386 0.794911 O\n0.515155 0.186091 0.790074 O\n0.262214 0.873839 0.270284 O\n0.737786 0.126161 0.729716 O\n0.484845 0.813909 0.209926 O\n0.179319 0.458614 0.205089 O\n0.128873 0.116609 0.270104 O\n0.882046 0.736605 0.278779 O\n0.547437 0.526628 0.211928 O\n0.153417 0.786050 0.881524 O\n0.526140 0.851039 0.900527 O\n0.221670 0.463083 0.905230 O\n0.965510 0.794332 0.564997 O\n0.380987 0.019861 0.581075 O\n0.208589 0.617420 0.585814 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.601612407717541,
"density_atomic": 0.07376306090009174,
"volume": 488.04916120224647,
"volume_molar": 8.164168740444053,
"formula_full": "Li2 Sn4 P6 O24",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -109.13148654,
"energy_per_atom": -3.0314301816666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.97148654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8345521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.771000Z",
"spacegroup": 2
},
{
"id": "mp-1094565",
"created_at": "2022-09-04T14:48:24.741999Z",
"structure_string": "Mg2 Sb2\n1.0\n1.600830 5.745021 0.000000\n-1.600830 5.745021 0.000000\n0.000000 0.596031 5.413865\nMg Sb\n2 2\ndirect\n0.621851 0.621851 0.710765 Mg\n0.378149 0.378149 0.289235 Mg\n0.877962 0.877962 0.781059 Sb\n0.122038 0.122038 0.218941 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.871368724009086,
"density_atomic": 0.04016851149828121,
"volume": 99.58048856680084,
"volume_molar": 14.992192977471133,
"formula_full": "Mg2 Sb2",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -12.41961198,
"energy_per_atom": -3.104902995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.03561198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.761000Z",
"spacegroup": 12
},
{
"id": "mp-765564",
"created_at": "2022-09-04T14:48:30.048823Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n6.451131 3.941688 0.000000\n-6.451131 3.941688 0.000000\n0.000000 0.460134 10.949987\nLi Ni P O\n8 4 8 28\ndirect\n0.718917 0.295105 0.998240 Li\n0.295105 0.718917 0.498240 Li\n0.715737 0.284263 0.750000 Li\n0.293320 0.706680 0.750000 Li\n0.706680 0.293320 0.250000 Li\n0.284263 0.715737 0.250000 Li\n0.704895 0.281083 0.501760 Li\n0.281083 0.704895 0.001760 Li\n0.697027 0.695923 0.887084 Ni\n0.695923 0.697027 0.387084 Ni\n0.304077 0.302973 0.612916 Ni\n0.302973 0.304077 0.112916 Ni\n0.702836 0.914806 0.632299 P\n0.914806 0.702836 0.132299 P\n0.909341 0.681734 0.633952 P\n0.681734 0.909341 0.133952 P\n0.318266 0.090659 0.866048 P\n0.090659 0.318266 0.366048 P\n0.085194 0.297164 0.867701 P\n0.297164 0.085194 0.367701 P\n0.913645 0.901421 0.627441 O\n0.901421 0.913645 0.127441 O\n0.585426 0.803183 0.520501 O\n0.803183 0.585426 0.020501 O\n0.802247 0.579513 0.756543 O\n0.579513 0.802247 0.256543 O\n0.591859 0.802976 0.751858 O\n0.802976 0.591859 0.251858 O\n0.781949 0.568887 0.525426 O\n0.568887 0.781949 0.025426 O\n0.281499 0.878150 0.873601 O\n0.878150 0.281499 0.373601 O\n0.867488 0.242375 0.873637 O\n0.242375 0.867488 0.373637 O\n0.757625 0.132512 0.626363 O\n0.132512 0.757625 0.126363 O\n0.121850 0.718501 0.626399 O\n0.718501 0.121850 0.126399 O\n0.431113 0.218051 0.974574 O\n0.218051 0.431113 0.474574 O\n0.197024 0.408141 0.748142 O\n0.408141 0.197024 0.248142 O\n0.420487 0.197753 0.743457 O\n0.197753 0.420487 0.243457 O\n0.196817 0.414574 0.979499 O\n0.414574 0.196817 0.479499 O\n0.098579 0.086355 0.872559 O\n0.086355 0.098579 0.372559 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9403382562541123,
"density_atomic": 0.08619449547675456,
"volume": 556.8801085789164,
"volume_molar": 6.986688333971497,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -337.61956085,
"energy_per_atom": -7.033740851041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.21956085,
"band_gap": 2.4723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.748000Z",
"spacegroup": 15
},
{
"id": "mp-674219",
"created_at": "2022-09-04T14:48:24.506665Z",
"structure_string": "Li2 Cr6 O16\n1.0\n3.061541 4.611057 0.000408\n0.000631 0.000152 6.455750\n6.996215 -4.645302 0.000571\nLi Cr O\n2 6 16\ndirect\n0.499802 0.999799 0.500023 Li\n0.999954 0.499967 0.999952 Li\n0.999946 0.268837 0.351461 Cr\n0.999744 0.731562 0.648476 Cr\n0.999963 0.999868 0.999903 Cr\n0.500068 0.499866 0.500049 Cr\n0.500360 0.768714 0.148684 Cr\n0.500101 0.231169 0.851450 Cr\n0.500136 0.558357 0.264532 O\n0.999990 0.058459 0.235533 O\n0.999865 0.941855 0.764296 O\n0.500024 0.441486 0.735611 O\n0.500246 0.970387 0.259777 O\n0.999921 0.470452 0.240249 O\n0.999829 0.529901 0.759653 O\n0.500034 0.029417 0.740387 O\n0.247061 0.773353 0.032594 O\n0.753443 0.773203 0.032618 O\n0.746725 0.273350 0.467418 O\n0.746516 0.726796 0.532533 O\n0.253166 0.273363 0.467404 O\n0.253093 0.726720 0.532484 O\n0.246784 0.226587 0.967459 O\n0.753227 0.226531 0.967454 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.219811289978098,
"density_atomic": 0.0799801604151707,
"volume": 300.0744168981144,
"volume_molar": 7.529543237647364,
"formula_full": "Li2 Cr6 O16",
"formula_reduced": "LiCr3O8",
"formula_anonymous": "AB3C8",
"energy": -186.69937786,
"energy_per_atom": -7.779140744166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.71337786,
"band_gap": 1.6223999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9974263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.735000Z",
"spacegroup": 58
},
{
"id": "mp-1096319",
"created_at": "2022-09-04T14:48:30.099178Z",
"structure_string": "Zr2 Tc1 Ag1\n1.0\n-5.142640 5.781079 8.260986\n5.142640 -5.781079 8.260986\n5.142640 5.781079 -8.260986\nZr Tc Ag\n2 1 1\ndirect\n0.000000 0.219665 0.219665 Zr\n0.000000 0.780335 0.780335 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Tc",
"Ag"
],
"chemical_system": "Ag-Tc-Zr",
"density": 0.6563684560000945,
"density_atomic": 0.00407167481946148,
"volume": 982.3967230588026,
"volume_molar": 147.90328371057117,
"formula_full": "Zr2 Tc1 Ag1",
"formula_reduced": "Zr2TcAg",
"formula_anonymous": "ABC2",
"energy": -18.18206003,
"energy_per_atom": -4.5455150075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.18206003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.721000Z",
"spacegroup": 71
},
{
"id": "mp-775974",
"created_at": "2022-09-04T14:48:28.986517Z",
"structure_string": "Ba8 Li16 Ni8 O24\n1.0\n13.755324 0.000000 0.000000\n0.000000 5.437543 0.000000\n0.000000 3.683607 10.566769\nBa Li Ni O\n8 16 8 24\ndirect\n0.893545 0.692167 0.574396 Ba\n0.699765 0.047712 0.678281 Ba\n0.199765 0.952288 0.821719 Ba\n0.393545 0.307833 0.925604 Ba\n0.606455 0.692167 0.074396 Ba\n0.800235 0.047712 0.178281 Ba\n0.300235 0.952288 0.321719 Ba\n0.106455 0.307833 0.425604 Ba\n0.167730 0.749022 0.589438 Li\n0.491611 0.232892 0.519602 Li\n0.357399 0.772076 0.624398 Li\n0.563736 0.505727 0.683323 Li\n0.063736 0.494273 0.816677 Li\n0.857399 0.227924 0.875602 Li\n0.667730 0.250978 0.910562 Li\n0.008389 0.232892 0.019602 Li\n0.991611 0.767108 0.980398 Li\n0.332270 0.749022 0.089438 Li\n0.142601 0.772076 0.124398 Li\n0.936264 0.505727 0.183323 Li\n0.436264 0.494273 0.316677 Li\n0.642601 0.227924 0.375602 Li\n0.508389 0.767108 0.480398 Li\n0.832270 0.250978 0.410562 Li\n0.308685 0.344359 0.582678 Ni\n0.976370 0.068559 0.711278 Ni\n0.476370 0.931441 0.788722 Ni\n0.808685 0.655641 0.917322 Ni\n0.191315 0.344359 0.082678 Ni\n0.523630 0.068559 0.211278 Ni\n0.023630 0.931441 0.288722 Ni\n0.691315 0.655641 0.417322 Ni\n0.603146 0.446215 0.528083 O\n0.260102 0.046987 0.559478 O\n0.264624 0.470715 0.710352 O\n0.882148 0.203992 0.589260 O\n0.499296 0.841426 0.645548 O\n0.054355 0.817143 0.680704 O\n0.764624 0.529285 0.789648 O\n0.554355 0.182857 0.819296 O\n0.999296 0.158574 0.854452 O\n0.382148 0.796008 0.910740 O\n0.896854 0.446215 0.028083 O\n0.760102 0.953013 0.940522 O\n0.239898 0.046987 0.059478 O\n0.103146 0.553785 0.971917 O\n0.617852 0.203992 0.089260 O\n0.000704 0.841426 0.145548 O\n0.445645 0.817143 0.180704 O\n0.235376 0.470715 0.210352 O\n0.945645 0.182857 0.319296 O\n0.500704 0.158574 0.354452 O\n0.117852 0.796008 0.410740 O\n0.735376 0.529285 0.289648 O\n0.739898 0.953013 0.440522 O\n0.396854 0.553785 0.471917 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ni",
"O"
],
"chemical_system": "Ba-Li-Ni-O",
"density": 4.334866176595222,
"density_atomic": 0.07085529079873636,
"volume": 790.3432385743411,
"volume_molar": 8.499211127515972,
"formula_full": "Ba8 Li16 Ni8 O24",
"formula_reduced": "BaLi2NiO3",
"formula_anonymous": "ABC2D3",
"energy": -320.00899342,
"energy_per_atom": -5.714446311071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.19299342,
"band_gap": 1.762,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.711000Z",
"spacegroup": 14
},
{
"id": "mp-1518755",
"created_at": "2022-09-04T14:48:24.576454Z",
"structure_string": "Ca1 Sm1 V4 O12\n1.0\n3.759502 -3.763195 0.000000\n3.759502 3.763195 0.000000\n0.000000 0.000000 7.519233\nCa Sm V O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.252324 V\n0.000000 0.500000 0.747676 V\n0.500000 0.000000 0.252324 V\n0.500000 0.000000 0.747676 V\n0.229693 0.229693 0.244922 O\n0.229693 0.229693 0.755078 O\n0.770307 0.770307 0.244922 O\n0.770307 0.770307 0.755078 O\n0.733740 0.266260 0.751539 O\n0.733740 0.266260 0.248461 O\n0.266260 0.733740 0.751539 O\n0.266260 0.733740 0.248461 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"V",
"O"
],
"chemical_system": "Ca-O-Sm-V",
"density": 4.57511441362199,
"density_atomic": 0.08460225201267589,
"volume": 212.76029386668188,
"volume_molar": 7.118180210022905,
"formula_full": "Ca1 Sm1 V4 O12",
"formula_reduced": "CaSmV4O12",
"formula_anonymous": "ABC4D12",
"energy": -149.71134625000002,
"energy_per_atom": -8.31729701388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.66734625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9923566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.668000Z",
"spacegroup": 65
}
]
}