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_gap_direct&page=11574",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11572",
"results": [
{
"id": "mp-25896",
"created_at": "2022-09-04T14:45:43.468388Z",
"structure_string": "Sb4 P8 O28\n1.0\n8.584440 0.000000 0.000000\n0.000000 7.332301 0.000000\n0.000000 3.716514 8.413521\nSb P O\n4 8 28\ndirect\n0.910909 0.747217 0.624493 Sb\n0.589091 0.747217 0.124493 Sb\n0.410909 0.252783 0.875507 Sb\n0.089091 0.252783 0.375507 Sb\n0.236703 0.933992 0.748223 P\n0.263297 0.933992 0.248223 P\n0.765805 0.449659 0.972528 P\n0.265805 0.550341 0.527472 P\n0.734195 0.449659 0.472528 P\n0.234195 0.550341 0.027472 P\n0.736703 0.066008 0.751777 P\n0.763297 0.066008 0.251777 P\n0.093398 0.979798 0.621412 O\n0.737590 0.885529 0.703613 O\n0.382427 0.873400 0.696437 O\n0.159948 0.751895 0.901062 O\n0.406602 0.979798 0.121412 O\n0.762410 0.885529 0.203613 O\n0.117573 0.873400 0.196437 O\n0.340052 0.751895 0.401062 O\n0.897113 0.521258 0.847236 O\n0.609563 0.415784 0.909360 O\n0.747060 0.597769 0.553693 O\n0.247060 0.402231 0.946307 O\n0.109563 0.584216 0.590640 O\n0.397113 0.478742 0.652764 O\n0.602887 0.521258 0.347236 O\n0.890437 0.415784 0.409360 O\n0.752940 0.597769 0.053693 O\n0.252940 0.402231 0.446307 O\n0.390437 0.584216 0.090640 O\n0.102887 0.478742 0.152764 O\n0.659948 0.248105 0.598938 O\n0.882427 0.126600 0.803563 O\n0.237590 0.114471 0.796387 O\n0.593398 0.020202 0.878588 O\n0.840052 0.248105 0.098938 O\n0.617573 0.126600 0.303563 O\n0.262410 0.114471 0.296387 O\n0.906602 0.020202 0.378588 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.7088157424045503,
"density_atomic": 0.07553182074267993,
"volume": 529.5781249107059,
"volume_molar": 7.972985029072833,
"formula_full": "Sb4 P8 O28",
"formula_reduced": "SbP2O7",
"formula_anonymous": "AB2C7",
"energy": -288.74783424,
"energy_per_atom": -7.218695855999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.51183424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.857000Z",
"spacegroup": 14
},
{
"id": "mp-1023140",
"created_at": "2022-09-04T14:45:43.470597Z",
"structure_string": "Ce1 Mg6 Mn1\n1.0\n6.846974 -0.304932 0.000000\n-3.687566 5.777187 0.000000\n0.000000 0.000000 4.599525\nCe Mg Mn\n1 6 1\ndirect\n0.286307 0.213693 0.750000 Ce\n0.176586 0.834723 0.250000 Mg\n0.665277 0.323414 0.250000 Mg\n0.679826 0.820174 0.250000 Mg\n0.316675 0.680229 0.750000 Mg\n0.819771 0.183325 0.750000 Mg\n0.837277 0.662723 0.750000 Mg\n0.218281 0.281719 0.250000 Mn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Mn"
],
"chemical_system": "Ce-Mg-Mn",
"density": 3.202227255483287,
"density_atomic": 0.04525706278730192,
"volume": 176.7679895091339,
"volume_molar": 13.306521433577597,
"formula_full": "Ce1 Mg6 Mn1",
"formula_reduced": "CeMg6Mn",
"formula_anonymous": "ABC6",
"energy": -22.94533771,
"energy_per_atom": -2.86816721375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.94533771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7966995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.241000Z",
"spacegroup": 38
},
{
"id": "mp-6474",
"created_at": "2022-09-04T14:45:55.720476Z",
"structure_string": "Ba3 Mg1 Nb2 O9\n1.0\n2.931199 -5.076986 0.000000\n2.931199 5.076986 0.000000\n0.000000 0.000000 7.194502\nBa Mg Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.668005 Ba\n0.666667 0.333333 0.331995 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.179299 Nb\n0.666667 0.333333 0.820701 Nb\n0.828710 0.171290 0.673793 O\n0.828710 0.657420 0.673793 O\n0.342580 0.171290 0.673793 O\n0.657420 0.828710 0.326207 O\n0.171290 0.342580 0.326207 O\n0.171290 0.828710 0.326207 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 5.940852812742581,
"density_atomic": 0.07005018008211439,
"volume": 214.1322118289584,
"volume_molar": 8.596895472560831,
"formula_full": "Ba3 Mg1 Nb2 O9",
"formula_reduced": "Ba3MgNb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -121.11236760000004,
"energy_per_atom": -8.074157840000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.9293676,
"band_gap": 2.6589,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.198000Z",
"spacegroup": 164
},
{
"id": "mp-758759",
"created_at": "2022-09-04T14:45:55.725618Z",
"structure_string": "Li6 Ti3 Ni6 O18\n1.0\n4.352717 6.484575 0.000000\n-4.352717 6.484575 0.000000\n0.000000 1.449469 5.723136\nLi Ti Ni O\n6 3 6 18\ndirect\n0.004558 0.344982 0.668174 Li\n0.344982 0.004558 0.668174 Li\n0.995442 0.655018 0.331826 Li\n0.655018 0.995442 0.331826 Li\n0.324631 0.675369 0.000000 Li\n0.675369 0.324631 0.000000 Li\n0.328956 0.671044 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.671044 0.328956 0.500000 Ti\n0.005801 0.333621 0.162746 Ni\n0.663843 0.663843 0.158644 Ni\n0.333621 0.005801 0.162746 Ni\n0.994199 0.666379 0.837254 Ni\n0.666379 0.994199 0.837254 Ni\n0.336157 0.336157 0.841356 Ni\n0.512589 0.512589 0.262983 O\n0.847788 0.484734 0.947573 O\n0.484734 0.847788 0.947573 O\n0.487411 0.487411 0.737017 O\n0.834499 0.479844 0.395643 O\n0.479844 0.834499 0.395643 O\n0.152212 0.515266 0.052427 O\n0.811741 0.811741 0.070420 O\n0.515266 0.152212 0.052427 O\n0.165501 0.520156 0.604357 O\n0.841987 0.841987 0.611086 O\n0.520156 0.165501 0.604357 O\n0.160592 0.826481 0.280834 O\n0.826481 0.160592 0.280834 O\n0.188259 0.188259 0.929580 O\n0.173519 0.839408 0.719166 O\n0.839408 0.173519 0.719166 O\n0.158013 0.158013 0.388914 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.242342833055224,
"density_atomic": 0.10214283995777679,
"volume": 323.07697743318425,
"volume_molar": 5.895803134599936,
"formula_full": "Li6 Ti3 Ni6 O18",
"formula_reduced": "Li2Ti(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -225.05633833,
"energy_per_atom": -6.81988904030303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.44433833,
"band_gap": 0.3679000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.790000Z",
"spacegroup": 12
},
{
"id": "mp-754087",
"created_at": "2022-09-04T14:45:55.735908Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.032249 0.000000 0.000000\n-0.061449 5.333610 0.000000\n-0.011054 -0.059995 6.639711\nLi Fe Si O\n3 2 2 8\ndirect\n0.500539 0.174350 0.006554 Li\n0.005299 0.814317 0.503026 Li\n0.996682 0.346162 0.760469 Li\n0.003661 0.817670 0.019213 Fe\n0.499633 0.174783 0.499525 Fe\n0.002081 0.324876 0.252621 Si\n0.513063 0.685779 0.752144 Si\n0.890345 0.194151 0.041326 O\n0.324803 0.266532 0.262907 O\n0.941102 0.621222 0.265999 O\n0.876943 0.183428 0.460280 O\n0.398227 0.843638 0.556072 O\n0.840932 0.686714 0.749309 O\n0.405785 0.385650 0.729774 O\n0.398835 0.820289 0.953459 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.950774904965468,
"density_atomic": 0.08417026679484442,
"volume": 178.21019905474242,
"volume_molar": 7.154712690501852,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -110.82839981,
"energy_per_atom": -7.388559987333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.82039981,
"band_gap": 1.3468,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0012581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.956000Z",
"spacegroup": 1
},
{
"id": "mp-1214416",
"created_at": "2022-09-04T14:45:55.744790Z",
"structure_string": "Ba1 Er1 Fe4 O7\n1.0\n0.000000 4.579064 4.579064\n4.579064 0.000000 4.579064\n4.579064 4.579064 0.000000\nBa Er Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Er\n0.381505 0.381505 0.381505 Fe\n0.381505 0.381505 0.855484 Fe\n0.381505 0.855484 0.381505 Fe\n0.855484 0.381505 0.381505 Fe\n0.754447 0.245553 0.245553 O\n0.245553 0.754447 0.754447 O\n0.245553 0.754447 0.245553 O\n0.754447 0.245553 0.754447 O\n0.245553 0.245553 0.754447 O\n0.754447 0.754447 0.245553 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Fe",
"O"
],
"chemical_system": "Ba-Er-Fe-O",
"density": 5.53404915559225,
"density_atomic": 0.06769915001024829,
"volume": 192.026044611078,
"volume_molar": 8.895445155645778,
"formula_full": "Ba1 Er1 Fe4 O7",
"formula_reduced": "BaErFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -103.20427134,
"energy_per_atom": -7.938790103076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.37127134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9993051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.357000Z",
"spacegroup": 216
},
{
"id": "mp-1661592",
"created_at": "2022-09-04T14:45:55.747920Z",
"structure_string": "Li8 Mn6 Co6 Sb4 O32\n1.0\n-3.024106 5.144253 -0.023654\n0.124338 -0.016062 19.389173\n5.998002 -0.029850 0.036486\nLi Mn Co Sb O\n8 6 6 4 32\ndirect\n0.658140 0.451599 0.344398 Li\n0.659534 0.953457 0.329260 Li\n0.001948 0.494699 0.995823 Li\n0.999615 0.994439 0.005623 Li\n0.009255 0.244012 0.996279 Li\n0.004281 0.743677 0.009341 Li\n0.338874 0.202866 0.664096 Li\n0.336124 0.700723 0.679043 Li\n0.827333 0.606412 0.660705 Mn\n0.662225 0.356083 0.827630 Mn\n0.169546 0.358231 0.824488 Mn\n0.834806 0.106509 0.658764 Mn\n0.664238 0.856586 0.844771 Mn\n0.159832 0.857006 0.823159 Mn\n0.169032 0.356111 0.335483 Co\n0.181118 0.856475 0.344668 Co\n0.833792 0.107498 0.168740 Co\n0.828300 0.604607 0.172000 Co\n0.341999 0.106432 0.169869 Co\n0.340225 0.608079 0.170695 Co\n0.669078 0.243679 0.318509 Sb\n0.669789 0.742722 0.340771 Sb\n0.327221 0.493745 0.660072 Sb\n0.330543 0.993583 0.663807 Sb\n0.499875 0.170055 0.030335 O\n0.510005 0.676192 0.043091 O\n0.658006 0.057701 0.335308 O\n0.653667 0.555460 0.347483 O\n0.012461 0.149179 0.992519 O\n0.004140 0.649601 0.989150 O\n0.995448 0.400579 0.979147 O\n0.004833 0.898671 0.006384 O\n0.178474 0.049989 0.328505 O\n0.157323 0.543312 0.324408 O\n0.856527 0.297018 0.656465 O\n0.851517 0.795611 0.672888 O\n0.338512 0.307064 0.684433 O\n0.334334 0.808224 0.670180 O\n0.458602 0.425748 0.969299 O\n0.447269 0.923894 0.963810 O\n0.828426 0.295345 0.142036 O\n0.827221 0.795104 0.162522 O\n0.335120 0.298722 0.150019 O\n0.335732 0.796366 0.196253 O\n0.969745 0.174828 0.443668 O\n0.964513 0.669953 0.503097 O\n0.543161 0.177350 0.498107 O\n0.529520 0.670426 0.501937 O\n0.487951 0.423412 0.533252 O\n0.514713 0.925199 0.551055 O\n0.029588 0.421122 0.529788 O\n0.031514 0.924167 0.473668 O\n0.663160 0.047150 0.856817 O\n0.666108 0.548077 0.824052 O\n0.143321 0.043978 0.811636 O\n0.152967 0.549116 0.820690 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.8377616127130025,
"density_atomic": 0.09388355768337675,
"volume": 596.4835737143725,
"volume_molar": 6.414478646313905,
"formula_full": "Li8 Mn6 Co6 Sb4 O32",
"formula_reduced": "Li4Mn3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -393.15068945,
"energy_per_atom": -7.020548025892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.33068945,
"band_gap": 0.0123000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9858104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.572000Z",
"spacegroup": 1
},
{
"id": "mp-1215840",
"created_at": "2022-09-04T14:45:57.341902Z",
"structure_string": "Yb6 Dy2 Sb6\n1.0\n6.612417 4.708436 0.000000\n-6.612417 4.708436 0.000000\n0.000000 4.696682 6.694626\nYb Dy Sb\n6 2 6\ndirect\n0.000918 0.359048 0.495237 Yb\n0.495720 0.495745 0.148440 Yb\n0.644520 0.148418 0.356652 Yb\n0.359048 0.000918 0.995237 Yb\n0.495745 0.495720 0.648440 Yb\n0.148418 0.644520 0.856652 Yb\n0.855170 0.000328 0.999508 Dy\n0.000328 0.855170 0.499508 Dy\n0.633478 0.873787 0.750267 Sb\n0.873787 0.633478 0.250267 Sb\n0.239984 0.118501 0.628790 Sb\n0.756610 0.377773 0.871105 Sb\n0.377773 0.756610 0.371105 Sb\n0.118501 0.239984 0.128790 Sb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Dy",
"Sb"
],
"chemical_system": "Dy-Sb-Yb",
"density": 8.340480514323417,
"density_atomic": 0.03358418509547737,
"volume": 416.8628763865798,
"volume_molar": 17.931477994417598,
"formula_full": "Yb6 Dy2 Sb6",
"formula_reduced": "Yb3DySb3",
"formula_anonymous": "AB3C3",
"energy": -59.26387907,
"energy_per_atom": -4.233134219285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.11187907,
"band_gap": 0.4622000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.772000Z",
"spacegroup": 9
},
{
"id": "mp-1229270",
"created_at": "2022-09-04T14:45:55.757238Z",
"structure_string": "Al22 H4 N2 O34\n1.0\n-2.829067 -4.894896 0.000000\n-2.829067 4.894896 0.000000\n0.000000 0.000000 -22.866011\nAl H N O\n22 4 2 34\ndirect\n0.667543 0.333793 0.524727 Al\n0.333793 0.667543 0.475273 Al\n0.333793 0.667543 0.024727 Al\n0.667543 0.333793 0.975273 Al\n0.171017 0.335930 0.606454 Al\n0.171223 0.835056 0.606507 Al\n0.668046 0.834092 0.606585 Al\n0.834092 0.668046 0.393415 Al\n0.835056 0.171223 0.393493 Al\n0.335930 0.171017 0.393546 Al\n0.834092 0.668046 0.106585 Al\n0.835056 0.171223 0.106507 Al\n0.335930 0.171017 0.106454 Al\n0.171017 0.335930 0.893546 Al\n0.171223 0.835056 0.893493 Al\n0.668046 0.834092 0.893415 Al\n0.001235 0.001235 0.500000 Al\n0.001235 0.001235 0.000000 Al\n0.666761 0.333436 0.675441 Al\n0.333436 0.666761 0.324559 Al\n0.333436 0.666761 0.175441 Al\n0.666761 0.333436 0.824559 Al\n0.399344 0.866701 0.750000 H\n0.400641 0.531960 0.750000 H\n0.531960 0.400641 0.250000 H\n0.866701 0.399344 0.250000 H\n0.311465 0.655549 0.750000 N\n0.655549 0.311465 0.250000 N\n0.502099 0.998981 0.644178 O\n0.502153 0.503233 0.644026 O\n0.007652 0.503921 0.646096 O\n0.503921 0.007652 0.353904 O\n0.503233 0.502153 0.355974 O\n0.998981 0.502099 0.355822 O\n0.503921 0.007652 0.146096 O\n0.503233 0.502153 0.144026 O\n0.998981 0.502099 0.144178 O\n0.502099 0.998981 0.855822 O\n0.502153 0.503233 0.855974 O\n0.007652 0.503921 0.853904 O\n0.003006 0.001466 0.640679 O\n0.001466 0.003006 0.359321 O\n0.001466 0.003006 0.140679 O\n0.003006 0.001466 0.859321 O\n0.622751 0.312184 0.750000 O\n0.312184 0.622751 0.250000 O\n0.845075 0.686145 0.549439 O\n0.844925 0.159117 0.549737 O\n0.315468 0.157728 0.549258 O\n0.157728 0.315468 0.450742 O\n0.159117 0.844925 0.450263 O\n0.686145 0.845075 0.450561 O\n0.157728 0.315468 0.049258 O\n0.159117 0.844925 0.049737 O\n0.686145 0.845075 0.049439 O\n0.845075 0.686145 0.950561 O\n0.844925 0.159117 0.950263 O\n0.315468 0.157728 0.950742 O\n0.333545 0.667057 0.555403 O\n0.667057 0.333545 0.444597 O\n0.667057 0.333545 0.055403 O\n0.333545 0.667057 0.944597 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"O"
],
"chemical_system": "Al-H-N-O",
"density": 3.0668056975774642,
"density_atomic": 0.0979004265356691,
"volume": 633.2965258063598,
"volume_molar": 6.151291647136889,
"formula_full": "Al22 H4 N2 O34",
"formula_reduced": "Al11H2NO17",
"formula_anonymous": "AB2C11D17",
"energy": -464.83103454,
"energy_per_atom": -7.497274750645162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.75103454,
"band_gap": 0.2292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.463000Z",
"spacegroup": 40
},
{
"id": "mp-4957",
"created_at": "2022-09-04T14:45:55.760385Z",
"structure_string": "Ca4 Nb4 O12\n1.0\n5.558866 0.000000 0.000000\n0.000000 5.716317 0.000000\n0.000000 0.000000 7.983121\nCa Nb O\n4 4 12\ndirect\n0.008718 0.051948 0.250000 Ca\n0.508718 0.448052 0.750000 Ca\n0.491282 0.551948 0.250000 Ca\n0.991282 0.948052 0.750000 Ca\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.800952 0.203297 0.545536 O\n0.300952 0.296703 0.454464 O\n0.699048 0.703297 0.954464 O\n0.199048 0.796703 0.045536 O\n0.199048 0.796703 0.454464 O\n0.699048 0.703297 0.545536 O\n0.300952 0.296703 0.045536 O\n0.800952 0.203297 0.954464 O\n0.587599 0.972276 0.250000 O\n0.087599 0.527724 0.750000 O\n0.912401 0.472276 0.250000 O\n0.412401 0.027724 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.738824683778576,
"density_atomic": 0.07884148102137552,
"volume": 253.67357057356134,
"volume_molar": 7.638289745428902,
"formula_full": "Ca4 Nb4 O12",
"formula_reduced": "CaNbO3",
"formula_anonymous": "ABC3",
"energy": -170.94331455999998,
"energy_per_atom": -8.547165728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.69931456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.441000Z",
"spacegroup": 62
},
{
"id": "mp-1209866",
"created_at": "2022-09-04T14:45:55.777136Z",
"structure_string": "Nd1 Zr3 F15\n1.0\n4.161549 -6.253192 0.000000\n4.161549 6.253192 0.000000\n-5.234571 0.000000 5.387037\nNd Zr F\n1 3 15\ndirect\n0.999523 0.999523 0.999523 Nd\n0.360137 0.790835 0.360137 Zr\n0.360137 0.360137 0.790835 Zr\n0.790835 0.360137 0.360137 Zr\n0.646910 0.433218 0.103562 F\n0.103562 0.646910 0.433218 F\n0.103562 0.433218 0.646910 F\n0.433218 0.103562 0.646910 F\n0.433218 0.646910 0.103562 F\n0.646910 0.103562 0.433218 F\n0.101473 0.761920 0.101473 F\n0.101473 0.101473 0.761919 F\n0.761919 0.101473 0.101473 F\n0.643841 0.864858 0.643841 F\n0.643841 0.643841 0.864858 F\n0.864858 0.643841 0.643841 F\n0.184007 0.419496 0.184007 F\n0.184007 0.184007 0.419496 F\n0.419496 0.184007 0.184007 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Zr",
"F"
],
"chemical_system": "F-Nd-Zr",
"density": 4.162936261703789,
"density_atomic": 0.06776678318818477,
"volume": 280.3733496872355,
"volume_molar": 8.886567248259126,
"formula_full": "Nd1 Zr3 F15",
"formula_reduced": "NdZr3F15",
"formula_anonymous": "AB3C15",
"energy": -137.16718992,
"energy_per_atom": -7.219325785263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.23718992,
"band_gap": 5.7436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.515000Z",
"spacegroup": 160
},
{
"id": "mp-1219277",
"created_at": "2022-09-04T14:45:55.779103Z",
"structure_string": "Sm1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.681544\n-4.245303 4.208047 2.340772\n-4.245303 -4.208047 -2.340772\nSm Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.368329 0.368329 Cr\n0.000000 0.631671 0.631671 Cr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.728249 0.771751 0.228249 Fe\n0.271751 0.228249 0.771751 Fe\n0.500000 0.768436 0.768436 Fe\n0.500000 0.231564 0.231564 Fe\n0.640024 0.359976 0.640024 Fe\n0.359976 0.640024 0.359976 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Sm",
"density": 8.069109115588986,
"density_atomic": 0.07772039026748381,
"volume": 167.26627279223612,
"volume_molar": 7.7484695319646475,
"formula_full": "Sm1 Cr2 Fe10",
"formula_reduced": "Sm(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.35022753,
"energy_per_atom": -8.334632886923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.35022753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.2266466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.556000Z",
"spacegroup": 71
}
]
}