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=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=51",
"results": [
{
"id": "mp-1211909",
"created_at": "2022-09-04T14:39:43.926556Z",
"structure_string": "K4 Mo2 Br8\n1.0\n0.000000 0.000000 8.410681\n-5.434774 5.434774 4.205340\n-5.434774 -5.434774 4.205340\nK Mo Br\n4 2 8\ndirect\n0.267620 0.000000 0.464761 K\n0.732380 0.000000 0.535239 K\n0.732380 0.535239 0.000000 K\n0.267620 0.464761 0.000000 K\n0.133885 0.000000 0.000000 Mo\n0.866115 0.000000 0.000000 Mo\n0.217867 0.231717 0.768283 Br\n0.782133 0.768283 0.231717 Br\n0.217867 0.768283 0.231717 Br\n0.986150 0.231717 0.231717 Br\n0.782133 0.231717 0.768283 Br\n0.013850 0.768283 0.768283 Br\n0.449584 0.768283 0.768283 Br\n0.550416 0.231717 0.231717 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Mo",
"Br"
],
"chemical_system": "Br-K-Mo",
"density": 3.3003830916451573,
"density_atomic": 0.028177593561382233,
"volume": 496.8486740893014,
"volume_molar": 21.372090369893844,
"formula_full": "K4 Mo2 Br8",
"formula_reduced": "K2MoBr4",
"formula_anonymous": "AB2C4",
"energy": -60.26688475,
"energy_per_atom": -4.304777482142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.99488475,
"band_gap": 0.1125,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.998651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.998000Z",
"spacegroup": 139
},
{
"id": "mp-1034768",
"created_at": "2022-09-04T14:39:48.519250Z",
"structure_string": "Ce1 Hf1 Mg14 O16\n1.0\n8.867681 0.000000 -0.000000\n0.000000 8.867681 -0.000000\n0.000000 -0.000000 4.403038\nCe Hf Mg O\n1 1 14 16\ndirect\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 -0.000000 Hf\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.266099 0.500000 Mg\n0.000000 0.733901 0.500000 Mg\n0.500000 0.244833 0.500000 Mg\n0.500000 0.755167 0.500000 Mg\n0.266099 -0.000000 0.500000 Mg\n0.244833 0.500000 0.500000 Mg\n0.733901 -0.000000 0.500000 Mg\n0.755167 0.500000 0.500000 Mg\n0.257170 0.257170 -0.000000 Mg\n0.257170 0.742830 -0.000000 Mg\n0.742830 0.257170 0.000000 Mg\n0.742830 0.742830 -0.000000 Mg\n0.266101 -0.000000 -0.000000 O\n0.239928 0.500000 -0.000000 O\n0.733899 -0.000000 0.000000 O\n0.760072 0.500000 0.000000 O\n0.248931 0.248931 0.500000 O\n0.248931 0.751069 0.500000 O\n0.751069 0.248931 0.500000 O\n0.751069 0.751069 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266101 -0.000000 O\n0.000000 0.733899 0.000000 O\n0.500000 0.239928 -0.000000 O\n0.500000 0.760072 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ce",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ce-Hf-Mg-O",
"density": 4.387672643188142,
"density_atomic": 0.09242243816220261,
"volume": 346.23626725622165,
"volume_molar": 6.5158860551060815,
"formula_full": "Ce1 Hf1 Mg14 O16",
"formula_reduced": "CeHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -207.48974986,
"energy_per_atom": -6.484054683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.49774986,
"band_gap": 0.1947999999999989,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.3073819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.812000Z",
"spacegroup": 123
},
{
"id": "mp-568757",
"created_at": "2022-09-04T14:39:43.057914Z",
"structure_string": "Hg24 Mo4 As16 Cl28\n1.0\n12.457954 0.000000 0.000000\n0.000000 12.457954 0.000000\n0.000000 0.000000 12.457954\nHg Mo As Cl\n24 4 16 28\ndirect\n0.454387 0.187355 0.300953 Hg\n0.199047 0.954387 0.187355 Hg\n0.812645 0.800953 0.045613 Hg\n0.800953 0.454387 0.312645 Hg\n0.312645 0.699047 0.954387 Hg\n0.954387 0.187355 0.199047 Hg\n0.187355 0.300953 0.454387 Hg\n0.545613 0.812645 0.699047 Hg\n0.545613 0.687355 0.199047 Hg\n0.687355 0.300953 0.045613 Hg\n0.312645 0.800953 0.454387 Hg\n0.045613 0.812645 0.800953 Hg\n0.199047 0.545613 0.687355 Hg\n0.954387 0.312645 0.699047 Hg\n0.187355 0.199047 0.954387 Hg\n0.300953 0.045613 0.687355 Hg\n0.300953 0.454387 0.187355 Hg\n0.699047 0.954387 0.312645 Hg\n0.454387 0.312645 0.800953 Hg\n0.687355 0.199047 0.545613 Hg\n0.812645 0.699047 0.545613 Hg\n0.045613 0.687355 0.300953 Hg\n0.699047 0.545613 0.812645 Hg\n0.800953 0.045613 0.812645 Hg\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.348417 0.651583 0.151583 As\n0.151583 0.151583 0.151583 As\n0.348417 0.848417 0.651583 As\n0.766887 0.266887 0.233113 As\n0.651583 0.348417 0.848417 As\n0.233113 0.766887 0.266887 As\n0.233113 0.733113 0.766887 As\n0.848417 0.848417 0.848417 As\n0.651583 0.151583 0.348417 As\n0.766887 0.233113 0.733113 As\n0.266887 0.233113 0.766887 As\n0.848417 0.651583 0.348417 As\n0.266887 0.266887 0.266887 As\n0.733113 0.733113 0.733113 As\n0.733113 0.766887 0.233113 As\n0.151583 0.348417 0.651583 As\n0.544194 0.687395 0.461861 Cl\n0.538139 0.044194 0.812605 Cl\n0.038139 0.044194 0.687395 Cl\n0.955806 0.312605 0.961861 Cl\n0.312605 0.538139 0.455806 Cl\n0.312605 0.961861 0.955806 Cl\n0.461861 0.544194 0.687395 Cl\n0.000000 0.000000 0.000000 Cl\n0.038139 0.455806 0.187395 Cl\n0.187395 0.038139 0.455806 Cl\n0.955806 0.187395 0.461861 Cl\n0.812605 0.538139 0.044194 Cl\n0.687395 0.038139 0.044194 Cl\n0.455806 0.187395 0.038139 Cl\n0.812605 0.961861 0.544194 Cl\n0.687395 0.461861 0.544194 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.044194 0.687395 0.038139 Cl\n0.044194 0.812605 0.538139 Cl\n0.461861 0.955806 0.187395 Cl\n0.961861 0.544194 0.812605 Cl\n0.544194 0.812605 0.961861 Cl\n0.455806 0.312605 0.538139 Cl\n0.538139 0.455806 0.312605 Cl\n0.187395 0.461861 0.955806 Cl\n0.961861 0.955806 0.312605 Cl\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Mo",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-Mo",
"density": 6.346220282332728,
"density_atomic": 0.03723851275099362,
"volume": 1933.482158147652,
"volume_molar": 16.171807935157975,
"formula_full": "Hg24 Mo4 As16 Cl28",
"formula_reduced": "Hg6MoAs4Cl7",
"formula_anonymous": "AB4C6D7",
"energy": -226.67588476,
"energy_per_atom": -3.1482761772222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.48388476,
"band_gap": 0.1110999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9934274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.275000Z",
"spacegroup": 205
},
{
"id": "mp-773603",
"created_at": "2022-09-04T14:39:48.560145Z",
"structure_string": "Na12 V4 B8 O24\n1.0\n9.556497 0.000000 0.000000\n0.000000 5.542072 0.000000\n0.000000 4.898762 10.665277\nNa V B O\n12 4 8 24\ndirect\n0.963128 0.512695 0.339701 Na\n0.658528 0.456057 0.376527 Na\n0.981641 0.923905 0.886310 Na\n0.158528 0.543943 0.123473 Na\n0.481641 0.076095 0.613690 Na\n0.463128 0.487305 0.160299 Na\n0.536872 0.512695 0.839701 Na\n0.518359 0.923905 0.386310 Na\n0.841472 0.456057 0.876527 Na\n0.018359 0.076095 0.113690 Na\n0.341472 0.543943 0.623473 Na\n0.036872 0.487305 0.660299 Na\n0.316893 0.986458 0.877122 V\n0.816893 0.013542 0.622878 V\n0.183107 0.986458 0.377122 V\n0.683107 0.013542 0.122878 V\n0.309440 0.451920 0.381723 B\n0.649064 0.978959 0.865368 B\n0.809440 0.548080 0.118277 B\n0.149064 0.021041 0.634632 B\n0.850936 0.978959 0.365368 B\n0.190560 0.451920 0.881723 B\n0.350936 0.021041 0.134632 B\n0.690560 0.548080 0.618277 B\n0.327248 0.869795 0.067717 O\n0.696494 0.324874 0.591881 O\n0.931721 0.684403 0.109477 O\n0.256991 0.117541 0.681718 O\n0.010134 0.074421 0.659359 O\n0.686761 0.632915 0.155549 O\n0.186761 0.367085 0.344451 O\n0.510134 0.925579 0.840641 O\n0.756991 0.882459 0.818282 O\n0.431721 0.315597 0.390523 O\n0.827248 0.130205 0.432283 O\n0.196494 0.675126 0.908119 O\n0.803506 0.324874 0.091881 O\n0.172752 0.869795 0.567717 O\n0.568279 0.684403 0.609477 O\n0.243009 0.117541 0.181718 O\n0.489866 0.074421 0.159359 O\n0.813239 0.632915 0.655549 O\n0.313239 0.367085 0.844451 O\n0.989866 0.925579 0.340641 O\n0.743009 0.882459 0.318282 O\n0.068279 0.315597 0.890523 O\n0.303506 0.675126 0.408119 O\n0.672752 0.130205 0.932283 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"V",
"B",
"O"
],
"chemical_system": "B-Na-O-V",
"density": 2.7930780912670077,
"density_atomic": 0.08497637614196046,
"volume": 564.8628734156867,
"volume_molar": 7.0868411120985995,
"formula_full": "Na12 V4 B8 O24",
"formula_reduced": "Na3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -343.32145217,
"energy_per_atom": -7.152530253541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.03345217,
"band_gap": 1.7706999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.607000Z",
"spacegroup": 14
},
{
"id": "mp-999274",
"created_at": "2022-09-04T14:39:48.627922Z",
"structure_string": "Rb1 Na1 H2\n1.0\n3.975275 0.000000 0.000000\n0.000000 3.975275 0.000000\n0.000000 0.000000 5.610411\nRb Na H\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Na",
"H"
],
"chemical_system": "H-Na-Rb",
"density": 2.069083317808542,
"density_atomic": 0.04511603853966991,
"volume": 88.66026649221108,
"volume_molar": 13.348115115880164,
"formula_full": "Rb1 Na1 H2",
"formula_reduced": "RbNaH2",
"formula_anonymous": "ABC2",
"energy": -9.69021011,
"energy_per_atom": -2.4225525275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.33221011,
"band_gap": 2.3818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.802000Z",
"spacegroup": 123
},
{
"id": "mp-12266",
"created_at": "2022-09-04T14:39:43.945208Z",
"structure_string": "Ca2 Cu2 F8\n1.0\n-2.741712 2.741712 5.206416\n2.741712 -2.741712 5.206416\n2.741712 2.741712 -5.206416\nCa Cu F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.950696 0.450696 0.144360 F\n0.693664 0.193664 0.144360 F\n0.049304 0.549304 0.855640 F\n0.549304 0.693664 0.500000 F\n0.306336 0.806336 0.855640 F\n0.806336 0.950696 0.500000 F\n0.450696 0.306336 0.500000 F\n0.193664 0.049304 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"F"
],
"chemical_system": "Ca-Cu-F",
"density": 3.8105309222498933,
"density_atomic": 0.07665468848292696,
"volume": 156.5461974667436,
"volume_molar": 7.856193638229045,
"formula_full": "Ca2 Cu2 F8",
"formula_reduced": "CaCuF4",
"formula_anonymous": "ABC4",
"energy": -64.00390135,
"energy_per_atom": -5.333658445833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.30790135000001,
"band_gap": 0.9609,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0025705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.749000Z",
"spacegroup": 140
},
{
"id": "mp-677649",
"created_at": "2022-09-04T14:39:48.686304Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n4.819669 0.006269 2.766818\n1.611150 4.577220 2.762537\n-0.048822 -0.011586 27.849731\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.236049 0.751603 0.154084 Sr\n0.753604 0.256711 0.045484 La\n0.250027 0.750950 0.348562 La\n0.707682 0.263225 0.256007 La\n0.250369 0.740111 0.551570 La\n0.751216 0.261960 0.446953 La\n0.252542 0.741262 0.750798 La\n0.751579 0.259913 0.647435 La\n0.264078 0.740462 0.948976 La\n0.752150 0.257920 0.847826 La\n0.530073 0.975124 0.202825 Mg\n0.970518 0.526979 0.094853 Ga\n0.999321 0.503228 0.298580 Ga\n0.000047 0.501300 0.499522 Ga\n0.498386 0.996818 0.401854 Ga\n0.000637 0.499897 0.699687 Ga\n0.501365 0.000652 0.599377 Ga\n0.001091 0.501471 0.899086 Ga\n0.502096 0.000962 0.799160 Ga\n0.495369 0.002344 0.000984 Ga\n0.268981 0.186025 0.066217 O\n0.302073 0.692063 0.046246 O\n0.243032 0.183511 0.262863 O\n0.271020 0.727344 0.241738 O\n0.810910 0.713825 0.034031 O\n0.219801 0.296105 0.355609 O\n0.737478 0.288445 0.159070 O\n0.245572 0.164693 0.467343 O\n0.761785 0.833012 0.131090 O\n0.291904 0.705364 0.441231 O\n0.771355 0.674405 0.249755 O\n0.202278 0.296351 0.559471 O\n0.706020 0.284517 0.362174 O\n0.249283 0.166275 0.666935 O\n0.741808 0.827785 0.336413 O\n0.295525 0.703332 0.641528 O\n0.795882 0.697142 0.441721 O\n0.202019 0.294707 0.759799 O\n0.702753 0.295742 0.560032 O\n0.252554 0.168135 0.866122 O\n0.747896 0.834584 0.533470 O\n0.296445 0.702283 0.842265 O\n0.795354 0.702845 0.641134 O\n0.202208 0.287448 0.960248 O\n0.703127 0.296706 0.759358 O\n0.748282 0.832571 0.733627 O\n0.797464 0.704448 0.840188 O\n0.704911 0.298978 0.956966 O\n0.740679 0.831867 0.933210 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.626686158598979,
"density_atomic": 0.07969774337713752,
"volume": 614.8229287763796,
"volume_molar": 7.556224937891454,
"formula_full": "Sr1 La9 Mg1 Ga9 O29",
"formula_reduced": "SrLa9MgGa9O29",
"formula_anonymous": "ABC9D9E29",
"energy": -368.64462179,
"energy_per_atom": -7.523359628367347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.72162179,
"band_gap": 2.0779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.047000Z",
"spacegroup": 1
},
{
"id": "mp-1047492",
"created_at": "2022-09-04T14:39:43.952039Z",
"structure_string": "Y1 W3 O8\n1.0\n-5.231134 0.000000 0.000000\n-0.384336 -5.787041 0.000000\n2.263265 2.327610 5.367934\nY W O\n1 3 8\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 W\n0.763440 0.832952 0.013758 W\n0.236560 0.167048 0.986242 W\n0.792517 0.536473 0.770566 O\n0.729433 0.764032 0.294524 O\n0.841160 0.015954 0.801629 O\n0.663199 0.189941 0.184328 O\n0.270567 0.235968 0.705476 O\n0.207483 0.463527 0.229434 O\n0.158840 0.984046 0.198371 O\n0.336801 0.810059 0.815672 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"W",
"O"
],
"chemical_system": "O-W-Y",
"density": 7.852153466938681,
"density_atomic": 0.07384509853815385,
"volume": 162.50232226042613,
"volume_molar": 8.15509882065973,
"formula_full": "Y1 W3 O8",
"formula_reduced": "YW3O8",
"formula_anonymous": "AB3C8",
"energy": -112.53505303,
"energy_per_atom": -9.377921085833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.72505303,
"band_gap": 2.2466,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9998898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.183000Z",
"spacegroup": 2
},
{
"id": "mp-1210143",
"created_at": "2022-09-04T14:39:43.955570Z",
"structure_string": "Rb8 Cd8 Mo12 O48\n1.0\n11.484616 0.000000 0.000000\n0.000000 11.484616 0.000000\n0.000000 0.000000 11.484616\nRb Cd Mo O\n8 8 12 48\ndirect\n0.052607 0.052607 0.052607 Rb\n0.447393 0.947393 0.552607 Rb\n0.947393 0.552607 0.447393 Rb\n0.552607 0.447393 0.947393 Rb\n0.818806 0.818806 0.818806 Rb\n0.681194 0.181194 0.318806 Rb\n0.181194 0.318806 0.681194 Rb\n0.318806 0.681194 0.181194 Rb\n0.335128 0.335128 0.335128 Cd\n0.164872 0.664872 0.835128 Cd\n0.664872 0.835128 0.164872 Cd\n0.835128 0.164872 0.664872 Cd\n0.599953 0.599953 0.599953 Cd\n0.900047 0.400047 0.099953 Cd\n0.400047 0.099953 0.900047 Cd\n0.099953 0.900047 0.400047 Cd\n0.019574 0.214301 0.376545 Mo\n0.480426 0.785699 0.876545 Mo\n0.980426 0.714301 0.123455 Mo\n0.376545 0.019574 0.214301 Mo\n0.519574 0.285699 0.623455 Mo\n0.876545 0.480426 0.785699 Mo\n0.123455 0.980426 0.714301 Mo\n0.623455 0.519574 0.285699 Mo\n0.214301 0.376545 0.019574 Mo\n0.714301 0.123455 0.980426 Mo\n0.285699 0.623455 0.519574 Mo\n0.785699 0.876545 0.480426 Mo\n0.012743 0.065750 0.325046 O\n0.487257 0.934250 0.825046 O\n0.987257 0.565750 0.174954 O\n0.325046 0.012743 0.065750 O\n0.512743 0.434250 0.674954 O\n0.825046 0.487257 0.934250 O\n0.174954 0.987257 0.565750 O\n0.674954 0.512743 0.434250 O\n0.065750 0.325046 0.012743 O\n0.565750 0.174954 0.987257 O\n0.434250 0.674954 0.512743 O\n0.934250 0.825046 0.487257 O\n0.266612 0.492076 0.437810 O\n0.233388 0.507924 0.937810 O\n0.733388 0.992076 0.062190 O\n0.437810 0.266612 0.492076 O\n0.766612 0.007924 0.562190 O\n0.937810 0.233388 0.507924 O\n0.062190 0.733388 0.992076 O\n0.562190 0.766612 0.007924 O\n0.492076 0.437810 0.266612 O\n0.992076 0.062190 0.733388 O\n0.007924 0.562190 0.766612 O\n0.507924 0.937810 0.233388 O\n0.046846 0.806885 0.230122 O\n0.453154 0.193115 0.730122 O\n0.953154 0.306885 0.269878 O\n0.230122 0.046846 0.806885 O\n0.546846 0.693115 0.769878 O\n0.730122 0.453154 0.193115 O\n0.269878 0.953154 0.306885 O\n0.769878 0.546846 0.693115 O\n0.806885 0.230122 0.046846 O\n0.306885 0.269878 0.953154 O\n0.693115 0.769878 0.546846 O\n0.193115 0.730122 0.453154 O\n0.166653 0.257196 0.406132 O\n0.333347 0.742804 0.906132 O\n0.833347 0.757196 0.093868 O\n0.406132 0.166653 0.257196 O\n0.666653 0.242804 0.593868 O\n0.906132 0.333347 0.742804 O\n0.093868 0.833347 0.757196 O\n0.593868 0.666653 0.242804 O\n0.257196 0.406132 0.166653 O\n0.757196 0.093868 0.833347 O\n0.242804 0.593868 0.666653 O\n0.742804 0.906132 0.333347 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O-Rb",
"density": 3.839288286534822,
"density_atomic": 0.05017231684245115,
"volume": 1514.77955938634,
"volume_molar": 12.002915430257,
"formula_full": "Rb8 Cd8 Mo12 O48",
"formula_reduced": "Rb2Cd2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -533.30871099,
"energy_per_atom": -7.017219881447368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.9087109899999,
"band_gap": 4.1251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.156000Z",
"spacegroup": 198
},
{
"id": "mp-1177954",
"created_at": "2022-09-04T14:39:43.070900Z",
"structure_string": "Li8 Fe4 F16\n1.0\n8.628198 0.000000 0.000000\n0.000000 8.628198 0.000000\n0.000000 0.000000 6.515448\nLi Fe F\n8 4 16\ndirect\n0.773202 0.251505 0.500000 Li\n0.251505 0.226798 0.000000 Li\n0.751505 0.273202 0.000000 Li\n0.273202 0.248495 0.500000 Li\n0.726798 0.751505 0.500000 Li\n0.248495 0.726798 0.000000 Li\n0.748495 0.773202 0.000000 Li\n0.226798 0.748495 0.500000 Li\n0.500000 0.000000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.000000 0.500000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.614092 0.112495 0.000000 F\n0.612495 0.114092 0.500000 F\n0.331955 0.168045 0.250000 F\n0.331955 0.168045 0.750000 F\n0.831955 0.331955 0.250000 F\n0.831955 0.331955 0.750000 F\n0.112495 0.385908 0.500000 F\n0.114092 0.387505 0.000000 F\n0.885908 0.612495 0.000000 F\n0.887505 0.614092 0.500000 F\n0.168045 0.668045 0.250000 F\n0.168045 0.668045 0.750000 F\n0.668045 0.831955 0.250000 F\n0.668045 0.831955 0.750000 F\n0.387505 0.885908 0.500000 F\n0.385908 0.887505 0.000000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 1.9954717747079904,
"density_atomic": 0.05772627618153926,
"volume": 485.0477434564598,
"volume_molar": 10.43223495148275,
"formula_full": "Li8 Fe4 F16",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -159.65636191,
"energy_per_atom": -5.702012925357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.24036191,
"band_gap": 3.2415,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9978986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.556000Z",
"spacegroup": 135
},
{
"id": "mp-24045",
"created_at": "2022-09-04T14:39:48.815220Z",
"structure_string": "Al8 P8 H32 O48\n1.0\n8.618282 0.000000 0.000000\n0.000000 9.684363 0.000000\n0.000000 0.000000 9.970146\nAl P H O\n8 8 32 48\ndirect\n0.154590 0.170065 0.134110 Al\n0.654590 0.329935 0.865890 Al\n0.845410 0.670065 0.365890 Al\n0.345410 0.829935 0.634110 Al\n0.845410 0.829935 0.865890 Al\n0.345410 0.670065 0.134110 Al\n0.154590 0.329935 0.634110 Al\n0.654590 0.170065 0.365890 Al\n0.470560 0.354260 0.147583 P\n0.970560 0.145740 0.852417 P\n0.529440 0.854260 0.352417 P\n0.029440 0.645740 0.647583 P\n0.529440 0.645740 0.852417 P\n0.029440 0.854260 0.147583 P\n0.470560 0.145740 0.647583 P\n0.970560 0.354260 0.352417 P\n0.843408 0.086251 0.178795 H\n0.343408 0.413749 0.821205 H\n0.156592 0.586251 0.321205 H\n0.656592 0.913749 0.678795 H\n0.156592 0.913749 0.821205 H\n0.656592 0.586251 0.178795 H\n0.843408 0.413749 0.678795 H\n0.343408 0.086251 0.321205 H\n0.697516 0.180473 0.121280 H\n0.197516 0.319527 0.878720 H\n0.302484 0.680473 0.378720 H\n0.802484 0.819527 0.621280 H\n0.302484 0.819527 0.878720 H\n0.802484 0.680473 0.121280 H\n0.697516 0.319527 0.621280 H\n0.197516 0.180473 0.378720 H\n0.141518 0.572885 0.971576 H\n0.641518 0.927115 0.028424 H\n0.141518 0.927115 0.471576 H\n0.641518 0.572885 0.528424 H\n0.858482 0.427115 0.028424 H\n0.358482 0.072885 0.971576 H\n0.791510 0.953813 0.428825 H\n0.291510 0.546187 0.571175 H\n0.208490 0.453813 0.071175 H\n0.708490 0.046187 0.928825 H\n0.208490 0.046187 0.571175 H\n0.708490 0.453813 0.428825 H\n0.791510 0.546187 0.928825 H\n0.291510 0.953813 0.071175 H\n0.858482 0.072885 0.528424 H\n0.358482 0.427115 0.471576 H\n0.513474 0.291631 0.284525 O\n0.013474 0.208369 0.715475 O\n0.486526 0.791631 0.215475 O\n0.986526 0.708369 0.784525 O\n0.486526 0.708369 0.715475 O\n0.986526 0.791631 0.284525 O\n0.513474 0.208369 0.784525 O\n0.013474 0.291631 0.215475 O\n0.483881 0.514114 0.148189 O\n0.983881 0.985886 0.851811 O\n0.516119 0.014114 0.351811 O\n0.016119 0.485886 0.648189 O\n0.516119 0.485886 0.851811 O\n0.016119 0.014114 0.148189 O\n0.483881 0.985886 0.648189 O\n0.983881 0.514114 0.351811 O\n0.083133 0.292637 0.459184 O\n0.822330 0.445571 0.937376 O\n0.677670 0.554429 0.437376 O\n0.177670 0.945571 0.562624 O\n0.677670 0.945571 0.937376 O\n0.177670 0.554429 0.062624 O\n0.322330 0.445571 0.562624 O\n0.822330 0.054429 0.437376 O\n0.233186 0.115753 0.306760 O\n0.733186 0.384247 0.693240 O\n0.583133 0.207363 0.540816 O\n0.266814 0.884247 0.806760 O\n0.766814 0.884247 0.693240 O\n0.266814 0.615753 0.306760 O\n0.233186 0.384247 0.806760 O\n0.733186 0.115753 0.193240 O\n0.916867 0.792637 0.040816 O\n0.416867 0.707363 0.959184 O\n0.916867 0.707363 0.540816 O\n0.416867 0.792637 0.459184 O\n0.083133 0.207363 0.959184 O\n0.583133 0.292637 0.040816 O\n0.799063 0.318963 0.388024 O\n0.299063 0.181037 0.611976 O\n0.200937 0.818963 0.111976 O\n0.700937 0.681037 0.888024 O\n0.200937 0.681037 0.611976 O\n0.700937 0.818963 0.388024 O\n0.799063 0.181037 0.888024 O\n0.299063 0.318963 0.111976 O\n0.766814 0.615753 0.193240 O\n0.322330 0.054429 0.062624 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.5220716988462457,
"density_atomic": 0.1153660317972285,
"volume": 832.1340216393423,
"volume_molar": 5.220029384892714,
"formula_full": "Al8 P8 H32 O48",
"formula_reduced": "AlP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -628.38156784,
"energy_per_atom": -6.545641331666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.40556784,
"band_gap": 5.4239,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.569000Z",
"spacegroup": 61
},
{
"id": "mp-1209626",
"created_at": "2022-09-04T14:41:11.801482Z",
"structure_string": "Rb8 Er4 Cl20\n1.0\n7.435719 0.000000 0.000000\n0.000000 9.562474 0.000000\n0.000000 0.000000 14.966617\nRb Er Cl\n8 4 20\ndirect\n0.250000 0.664129 0.916701 Rb\n0.750000 0.335871 0.083299 Rb\n0.750000 0.835871 0.416701 Rb\n0.250000 0.164129 0.583299 Rb\n0.250000 0.976413 0.212270 Rb\n0.750000 0.023587 0.787730 Rb\n0.750000 0.523587 0.712270 Rb\n0.250000 0.476413 0.287730 Rb\n0.250000 0.678914 0.565441 Er\n0.750000 0.321086 0.434559 Er\n0.750000 0.821086 0.065441 Er\n0.250000 0.178914 0.934559 Er\n0.250000 0.519110 0.704012 Cl\n0.750000 0.480890 0.295988 Cl\n0.750000 0.980890 0.204012 Cl\n0.250000 0.019110 0.795988 Cl\n0.506659 0.835058 0.618602 Cl\n0.493341 0.164942 0.381398 Cl\n0.493341 0.664942 0.118602 Cl\n0.006659 0.164942 0.381398 Cl\n0.506659 0.335058 0.881398 Cl\n0.993341 0.835058 0.618602 Cl\n0.993341 0.335058 0.881398 Cl\n0.006659 0.664942 0.118602 Cl\n0.250000 0.787521 0.403766 Cl\n0.750000 0.212479 0.596234 Cl\n0.750000 0.712479 0.903766 Cl\n0.250000 0.287521 0.096234 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-Rb",
"density": 3.217265038661406,
"density_atomic": 0.0300699770561904,
"volume": 1064.184383652939,
"volume_molar": 20.027087977974503,
"formula_full": "Rb8 Er4 Cl20",
"formula_reduced": "Rb2ErCl5",
"formula_anonymous": "AB2C5",
"energy": -144.44501031,
"energy_per_atom": -4.5139065721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.16501031,
"band_gap": 4.6642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.776000Z",
"spacegroup": 62
}
]
}