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=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=46",
"results": [
{
"id": "mp-1208943",
"created_at": "2022-09-04T14:43:22.613198Z",
"structure_string": "Sc1 Co2 Ge1\n1.0\n0.000000 2.983322 2.983322\n2.983322 0.000000 2.983322\n2.983322 2.983322 0.000000\nSc Co Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Sc",
"density": 7.362750690425548,
"density_atomic": 0.07532334590673055,
"volume": 53.10438552415099,
"volume_molar": 7.995052114993592,
"formula_full": "Sc1 Co2 Ge1",
"formula_reduced": "ScCo2Ge",
"formula_anonymous": "ABC2",
"energy": -27.05717516,
"energy_per_atom": -6.76429379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.05717516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0059043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.028000Z",
"spacegroup": 225
},
{
"id": "mp-1021354",
"created_at": "2022-09-04T14:43:22.576755Z",
"structure_string": "Mg6 Ti1 Cr1\n1.0\n6.224010 0.016203 0.000000\n-3.097973 5.365846 0.000000\n0.000000 0.000000 4.982599\nMg Ti Cr\n6 1 1\ndirect\n0.665680 0.331193 0.250000 Mg\n0.665680 0.834487 0.250000 Mg\n0.325019 0.162463 0.750000 Mg\n0.325019 0.662557 0.750000 Mg\n0.841647 0.170824 0.750000 Mg\n0.841737 0.670869 0.750000 Mg\n0.166949 0.333474 0.250000 Ti\n0.168269 0.834134 0.250000 Cr\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Cr"
],
"chemical_system": "Cr-Mg-Ti",
"density": 2.448078681655687,
"density_atomic": 0.0480035439907121,
"volume": 166.65436205184912,
"volume_molar": 12.545200331802974,
"formula_full": "Mg6 Ti1 Cr1",
"formula_reduced": "Mg6TiCr",
"formula_anonymous": "ABC6",
"energy": -25.35006658,
"energy_per_atom": -3.1687583225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.35006658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5618524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.252000Z",
"spacegroup": 38
},
{
"id": "mp-1219428",
"created_at": "2022-09-04T14:43:22.578274Z",
"structure_string": "Sc4 Fe2 B4 Ru2 Rh8\n1.0\n9.369187 0.000000 0.000000\n0.000000 9.369187 0.000000\n0.000000 0.000000 3.032876\nSc Fe B Ru Rh\n4 2 4 2 8\ndirect\n0.674061 0.174061 0.000000 Sc\n0.325939 0.825939 0.000000 Sc\n0.174061 0.325939 0.000000 Sc\n0.825939 0.674061 0.000000 Sc\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.122801 0.622801 0.000000 B\n0.877199 0.377199 0.000000 B\n0.622801 0.877199 0.000000 B\n0.377199 0.122801 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.571449 0.714814 0.500000 Rh\n0.428551 0.285186 0.500000 Rh\n0.071449 0.785186 0.500000 Rh\n0.928551 0.214814 0.500000 Rh\n0.285186 0.571449 0.500000 Rh\n0.714814 0.428551 0.500000 Rh\n0.214814 0.071449 0.500000 Rh\n0.785186 0.928551 0.500000 Rh\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sc",
"Fe",
"B",
"Ru",
"Rh"
],
"chemical_system": "B-Fe-Rh-Ru-Sc",
"density": 8.483494211170992,
"density_atomic": 0.07512275852900296,
"volume": 266.2309051427939,
"volume_molar": 8.016399927160563,
"formula_full": "Sc4 Fe2 B4 Ru2 Rh8",
"formula_reduced": "Sc2FeB2RuRh4",
"formula_anonymous": "ABC2D2E4",
"energy": -160.48726157,
"energy_per_atom": -8.024363078499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.48726157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1962676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.698000Z",
"spacegroup": 127
},
{
"id": "mp-26239",
"created_at": "2022-09-04T14:43:21.827626Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n4.243197 12.746437 0.000000\n-4.243197 12.746437 0.000000\n0.000000 12.849828 4.931166\nLi Mo P O\n4 4 8 28\ndirect\n0.911349 0.630063 0.612506 Li\n0.630063 0.911349 0.112506 Li\n0.369937 0.088651 0.887494 Li\n0.088651 0.369937 0.387494 Li\n0.734232 0.757130 0.370080 Mo\n0.242870 0.265768 0.129920 Mo\n0.757130 0.734232 0.870080 Mo\n0.265768 0.242870 0.629920 Mo\n0.267376 0.617613 0.479805 P\n0.160214 0.739044 0.672473 P\n0.260956 0.839786 0.827527 P\n0.617613 0.267376 0.979805 P\n0.732624 0.382387 0.520195 P\n0.839786 0.260956 0.327527 P\n0.739044 0.160214 0.172473 P\n0.382387 0.732624 0.020195 P\n0.437949 0.774368 0.169725 O\n0.225632 0.562051 0.330275 O\n0.301267 0.930579 0.393750 O\n0.044940 0.715326 0.554286 O\n0.562051 0.225632 0.830275 O\n0.774368 0.437949 0.669725 O\n0.698733 0.069421 0.606250 O\n0.955060 0.284674 0.445714 O\n0.592496 0.184248 0.365976 O\n0.680468 0.614397 0.399439 O\n0.734090 0.406116 0.382596 O\n0.806318 0.925329 0.291574 O\n0.074671 0.193682 0.208426 O\n0.815752 0.407504 0.134024 O\n0.593884 0.265910 0.117404 O\n0.069421 0.698733 0.106250 O\n0.385603 0.319532 0.100561 O\n0.715326 0.044940 0.054286 O\n0.284674 0.955060 0.945714 O\n0.614397 0.680468 0.899439 O\n0.930579 0.301267 0.893750 O\n0.406116 0.734090 0.882596 O\n0.184248 0.592496 0.865976 O\n0.925329 0.806318 0.791574 O\n0.193682 0.074671 0.708426 O\n0.265910 0.593884 0.617404 O\n0.319532 0.385603 0.600561 O\n0.407504 0.815752 0.634024 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.447082831805349,
"density_atomic": 0.08248805417421888,
"volume": 533.4105700574511,
"volume_molar": 7.300621672176844,
"formula_full": "Li4 Mo4 P8 O28",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.80382484,
"energy_per_atom": -7.8591778372727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.75982484,
"band_gap": 3.7149,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9994432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.957000Z",
"spacegroup": 15
},
{
"id": "mp-557634",
"created_at": "2022-09-04T14:43:22.766058Z",
"structure_string": "Na2 V6 P6 O24\n1.0\n-3.284192 5.339437 6.680157\n3.284192 -5.339437 6.680157\n3.284192 5.339437 -6.680157\nNa V P O\n2 6 6 24\ndirect\n0.250000 0.649384 0.399384 Na\n0.750000 0.350616 0.600616 Na\n0.386041 0.886041 0.000000 V\n0.000000 0.000000 0.000000 V\n0.113959 0.113959 0.500000 V\n0.613959 0.113959 0.000000 V\n0.886041 0.886041 0.500000 V\n0.500000 0.500000 0.000000 V\n0.676522 0.676522 0.500000 P\n0.176522 0.676522 0.000000 P\n0.750000 0.833432 0.083432 P\n0.250000 0.166568 0.916568 P\n0.823478 0.323478 0.000000 P\n0.323478 0.323478 0.500000 P\n0.365418 0.712256 0.065664 O\n0.649707 0.429149 0.349812 O\n0.920663 0.570851 0.220558 O\n0.344535 0.391581 0.047045 O\n0.134582 0.200245 0.346837 O\n0.655465 0.608419 0.952955 O\n0.853408 0.200245 0.065664 O\n0.079337 0.429149 0.779442 O\n0.420663 0.200105 0.349812 O\n0.865226 0.983903 0.349129 O\n0.146592 0.799755 0.934336 O\n0.646592 0.712256 0.346837 O\n0.353408 0.287744 0.653163 O\n0.634774 0.983903 0.118677 O\n0.365226 0.016097 0.881323 O\n0.155465 0.202510 0.047045 O\n0.634582 0.287744 0.934336 O\n0.844535 0.797490 0.952955 O\n0.865418 0.799755 0.653163 O\n0.149707 0.799895 0.220558 O\n0.850293 0.200105 0.779442 O\n0.350293 0.570851 0.650188 O\n0.134774 0.016097 0.650871 O\n0.579337 0.799895 0.650188 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 3.265527671349639,
"density_atomic": 0.08109852028976072,
"volume": 468.56588584141866,
"volume_molar": 7.425709789134511,
"formula_full": "Na2 V6 P6 O24",
"formula_reduced": "NaV3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -310.04085099,
"energy_per_atom": -8.158969762894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.35285099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0018859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.050000Z",
"spacegroup": 74
},
{
"id": "mp-1207882",
"created_at": "2022-09-04T14:43:21.760235Z",
"structure_string": "U4 Mn4 C8\n1.0\n3.187135 0.000000 0.000000\n0.000000 5.415778 0.000000\n0.000000 0.000000 10.591579\nU Mn C\n4 4 8\ndirect\n0.250000 0.582664 0.858558 U\n0.750000 0.417336 0.141442 U\n0.750000 0.917336 0.358558 U\n0.250000 0.082664 0.641442 U\n0.250000 0.918438 0.097397 Mn\n0.750000 0.081562 0.902603 Mn\n0.750000 0.581562 0.597397 Mn\n0.250000 0.418438 0.402603 Mn\n0.250000 0.660928 0.246657 C\n0.750000 0.339072 0.753343 C\n0.750000 0.839072 0.746657 C\n0.250000 0.160928 0.253343 C\n0.250000 0.721427 0.511693 C\n0.750000 0.278573 0.488307 C\n0.750000 0.778573 0.011693 C\n0.250000 0.221427 0.988307 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Mn",
"C"
],
"chemical_system": "C-Mn-U",
"density": 11.516761514518503,
"density_atomic": 0.08751811587999694,
"volume": 182.8192922016154,
"volume_molar": 6.881021945510614,
"formula_full": "U4 Mn4 C8",
"formula_reduced": "UMnC2",
"formula_anonymous": "ABC2",
"energy": -157.80201112,
"energy_per_atom": -9.862625695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.80201112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.377159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.499000Z",
"spacegroup": 62
},
{
"id": "mp-31042",
"created_at": "2022-09-04T14:43:21.127394Z",
"structure_string": "Ca18 Mn8 Bi18\n1.0\n4.767852 0.000000 0.000000\n0.000000 12.608495 0.000000\n0.000000 0.000000 22.428389\nCa Mn Bi\n18 8 18\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.881073 0.235422 Ca\n0.000000 0.118927 0.764578 Ca\n0.000000 0.381073 0.264578 Ca\n0.000000 0.618927 0.735422 Ca\n0.500000 0.715634 0.103545 Ca\n0.500000 0.284366 0.896455 Ca\n0.500000 0.215634 0.396455 Ca\n0.500000 0.784366 0.603545 Ca\n0.000000 0.938396 0.409124 Ca\n0.000000 0.061604 0.590876 Ca\n0.000000 0.438396 0.090876 Ca\n0.000000 0.561604 0.909124 Ca\n0.000000 0.637196 0.362362 Ca\n0.000000 0.362804 0.637638 Ca\n0.000000 0.137196 0.137638 Ca\n0.000000 0.862804 0.862362 Ca\n0.500000 0.720744 0.954939 Mn\n0.500000 0.279256 0.045061 Mn\n0.500000 0.220744 0.545061 Mn\n0.500000 0.779256 0.454939 Mn\n0.500000 0.883550 0.760750 Mn\n0.500000 0.116450 0.239250 Mn\n0.500000 0.383550 0.739250 Mn\n0.500000 0.616450 0.260750 Mn\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.624315 0.193688 Bi\n0.000000 0.375685 0.806312 Bi\n0.000000 0.124315 0.306312 Bi\n0.000000 0.875685 0.693688 Bi\n0.500000 0.814265 0.330714 Bi\n0.500000 0.185735 0.669286 Bi\n0.500000 0.314265 0.169286 Bi\n0.500000 0.685735 0.830714 Bi\n0.500000 0.962555 0.146782 Bi\n0.500000 0.037445 0.853218 Bi\n0.500000 0.462555 0.353218 Bi\n0.500000 0.537445 0.646782 Bi\n0.000000 0.803363 0.005489 Bi\n0.000000 0.196637 0.994511 Bi\n0.000000 0.303363 0.494511 Bi\n0.000000 0.696637 0.505489 Bi\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Bi"
],
"chemical_system": "Bi-Ca-Mn",
"density": 6.062554108387934,
"density_atomic": 0.032633870070764535,
"volume": 1348.2924306736747,
"volume_molar": 18.453651825362297,
"formula_full": "Ca18 Mn8 Bi18",
"formula_reduced": "Ca9Mn4Bi9",
"formula_anonymous": "A4B9C9",
"energy": -202.29151005,
"energy_per_atom": -4.597534319318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.29151005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0239859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.716000Z",
"spacegroup": 55
},
{
"id": "mp-754111",
"created_at": "2022-09-04T14:43:22.931314Z",
"structure_string": "Lu2 W2 O8\n1.0\n5.722556 0.000000 0.000000\n0.000000 5.066762 0.000000\n0.000000 0.468687 5.223015\nLu W O\n2 2 8\ndirect\n0.301847 0.500000 0.750000 Lu\n0.698153 0.500000 0.250000 Lu\n0.824647 0.000000 0.750000 W\n0.175353 0.000000 0.250000 W\n0.093894 0.218398 0.541562 O\n0.906106 0.218398 0.041562 O\n0.607314 0.266366 0.612896 O\n0.392686 0.266366 0.112896 O\n0.607314 0.733634 0.887104 O\n0.392686 0.733634 0.387104 O\n0.093894 0.781602 0.958438 O\n0.906106 0.781602 0.458438 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"W",
"O"
],
"chemical_system": "Lu-O-W",
"density": 9.272075678253508,
"density_atomic": 0.07923907860668226,
"volume": 151.4404282710581,
"volume_molar": 7.599963131691627,
"formula_full": "Lu2 W2 O8",
"formula_reduced": "LuWO4",
"formula_anonymous": "ABC4",
"energy": -110.56022253,
"energy_per_atom": -9.213351877500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.18822253000002,
"band_gap": 1.6702,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.001283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.816000Z",
"spacegroup": 13
},
{
"id": "mp-757766",
"created_at": "2022-09-04T14:43:21.763061Z",
"structure_string": "Fe1 Bi25 O39\n1.0\n8.970047 0.000000 0.000000\n-3.004347 8.453439 0.000000\n-0.020667 -0.056803 14.611471\nFe Bi O\n1 25 39\ndirect\n0.500337 0.501592 0.500017 Fe\n0.565583 0.767762 0.917475 Bi\n0.234186 0.388566 0.907901 Bi\n0.172320 0.491670 0.647198 Bi\n0.529531 0.829841 0.659514 Bi\n0.332537 0.024747 0.830303 Bi\n0.991952 0.640235 0.841514 Bi\n0.241946 0.735995 0.430450 Bi\n0.082712 0.942646 0.249135 Bi\n0.579151 0.445071 0.744445 Bi\n0.733799 0.234604 0.929161 Bi\n0.089690 0.276252 0.416323 Bi\n0.900831 0.730096 0.594429 Bi\n0.278938 0.088076 0.579994 Bi\n0.733379 0.901207 0.406298 Bi\n0.937054 0.090155 0.739593 Bi\n0.444054 0.579458 0.256810 Bi\n0.732886 0.252576 0.565522 Bi\n0.230923 0.735314 0.076105 Bi\n0.022939 0.326872 0.167228 Bi\n0.653076 0.986683 0.155772 Bi\n0.830547 0.525144 0.337421 Bi\n0.485881 0.161149 0.347406 Bi\n0.982267 0.979609 0.984952 Bi\n0.393421 0.232861 0.096529 Bi\n0.772909 0.580763 0.085780 Bi\n0.997977 0.629602 0.999403 O\n0.043892 0.928863 0.691494 O\n0.316395 0.702587 0.943010 O\n0.005831 0.222746 0.001229 O\n0.060408 0.434676 0.823383 O\n0.569316 0.926280 0.810596 O\n0.223015 0.002931 0.005078 O\n0.426817 0.547930 0.811233 O\n0.204116 0.821381 0.560835 O\n0.183706 0.184315 0.813057 O\n0.497122 0.238310 0.880373 O\n0.751611 0.513971 0.866431 O\n0.019724 0.253419 0.629356 O\n0.744015 0.005596 0.620617 O\n0.629222 0.998815 0.999502 O\n0.692185 0.692508 0.691037 O\n0.117701 0.500419 0.500498 O\n0.502054 0.716569 0.503235 O\n0.389557 0.396611 0.607868 O\n0.429736 0.076814 0.689586 O\n0.560194 0.941721 0.321316 O\n0.945392 0.559792 0.680720 O\n0.074260 0.429826 0.310501 O\n0.714102 0.496141 0.503306 O\n0.395225 0.393963 0.392308 O\n0.692369 0.691385 0.310693 O\n0.501807 0.118861 0.500471 O\n0.001204 0.737673 0.383224 O\n0.251156 0.013042 0.372578 O\n0.234185 0.496162 0.118656 O\n0.506379 0.750682 0.131543 O\n0.191348 0.191448 0.194234 O\n0.822475 0.205167 0.439754 O\n0.549394 0.429222 0.191481 O\n0.893719 0.894776 0.115884 O\n0.928239 0.567028 0.191503 O\n0.437680 0.060315 0.180013 O\n0.931568 0.048596 0.312546 O\n0.700967 0.319827 0.059486 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O",
"density": 8.849072549468108,
"density_atomic": 0.05866664793928115,
"volume": 1107.9548991323613,
"volume_molar": 10.265015935856434,
"formula_full": "Fe1 Bi25 O39",
"formula_reduced": "FeBi25O39",
"formula_anonymous": "AB25C39",
"energy": -403.92809812,
"energy_per_atom": -6.214278432615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.87909812,
"band_gap": 2.2279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0009661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.628000Z",
"spacegroup": 1
},
{
"id": "mp-776553",
"created_at": "2022-09-04T14:43:22.616088Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.469233 0.000000 0.000000\n-2.570430 6.956330 0.000000\n-1.188427 -3.370534 9.584148\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.107735 0.711602 0.541012 Li\n0.392560 0.783977 0.960683 Li\n0.613777 0.216761 0.037962 Li\n0.887785 0.286770 0.460895 Li\n0.252999 0.252804 0.751761 Mn\n0.500601 0.501407 0.500589 Mn\n0.744695 0.746255 0.249269 V\n0.000680 0.998720 0.998259 V\n0.088534 0.454672 0.222216 P\n0.589315 0.954996 0.720499 P\n0.403687 0.044743 0.277745 P\n0.916347 0.544834 0.779091 P\n0.218229 0.154816 0.488755 H\n0.289145 0.351744 0.011222 H\n0.711169 0.647802 0.987186 H\n0.783627 0.847967 0.513588 H\n0.043504 0.781032 0.851426 O\n0.150142 0.948353 0.328601 O\n0.148773 0.481843 0.826385 O\n0.335843 0.995422 0.115988 O\n0.147569 0.504091 0.381528 O\n0.267594 0.219795 0.942923 O\n0.459873 0.719235 0.648947 O\n0.240345 0.287397 0.556544 O\n0.344017 0.550983 0.171828 O\n0.630954 0.977057 0.321850 O\n0.357183 0.020975 0.680574 O\n0.669183 0.452583 0.833812 O\n0.761073 0.714353 0.445431 O\n0.531157 0.279869 0.349250 O\n0.736203 0.780926 0.056542 O\n0.851274 0.495018 0.619345 O\n0.665017 0.003510 0.882450 O\n0.860885 0.519689 0.172703 O\n0.834360 0.048241 0.664906 O\n0.964163 0.219758 0.148234 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.130563049959933,
"density_atomic": 0.09872846560045687,
"volume": 364.63647825428586,
"volume_molar": 6.09970055077219,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.8572706,
"energy_per_atom": -7.3571464055555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.3812706,
"band_gap": 0.2936000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.584000Z",
"spacegroup": 1
},
{
"id": "mp-1207355",
"created_at": "2022-09-04T14:43:21.350591Z",
"structure_string": "U2 As3\n1.0\n8.665757 0.000000 -0.000000\n-0.000000 8.665757 0.000000\n-0.000000 -0.000000 33.173737\nU As\n2 3\ndirect\n0.500000 0.500000 0.283748 U\n0.500000 0.500000 0.716252 U\n0.500000 0.500000 0.641738 As\n0.500000 0.500000 0.358262 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 5,
"nelements": 2,
"elements": [
"U",
"As"
],
"chemical_system": "As-U",
"density": 0.46714294867638984,
"density_atomic": 0.0020070703432366792,
"volume": 2491.1932044876944,
"volume_molar": 300.04632275560715,
"formula_full": "U2 As3",
"formula_reduced": "U2As3",
"formula_anonymous": "A2B3",
"energy": -21.12122785,
"energy_per_atom": -4.22424557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.12122785,
"band_gap": 0.0617999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.832000Z",
"spacegroup": 123
},
{
"id": "mp-675077",
"created_at": "2022-09-04T14:43:24.646597Z",
"structure_string": "Mn4 Cr2 O8\n1.0\n5.291750 -0.082748 -2.948344\n-1.730988 5.001314 -2.948344\n-0.012554 -0.017341 6.021671\nMn Cr O\n4 2 8\ndirect\n0.125000 0.375000 0.750000 Mn\n0.999273 0.000727 0.000000 Mn\n0.250727 0.749273 0.500000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.398379 0.157874 0.781649 O\n0.389256 0.607580 0.771760 O\n0.392420 0.610744 0.228240 O\n0.407874 0.148379 0.281649 O\n0.860744 0.142420 0.728240 O\n0.851621 0.592126 0.718351 O\n0.842126 0.601621 0.218351 O\n0.857580 0.139256 0.271760 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.74892810248744,
"density_atomic": 0.08863115094554044,
"volume": 157.95800743468087,
"volume_molar": 6.794609678148391,
"formula_full": "Mn4 Cr2 O8",
"formula_reduced": "Mn2CrO4",
"formula_anonymous": "AB2C4",
"energy": -125.79218724,
"energy_per_atom": -8.985156231428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.62618724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.478000Z",
"spacegroup": 74
}
]
}