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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=3",
"results": [
{
"id": "mp-22707",
"created_at": "2022-09-04T14:41:25.506713Z",
"structure_string": "Eu2 Ag2 Sb2\n1.0\n2.400796 -4.158301 0.000000\n2.400796 4.158301 0.000000\n0.000000 0.000000 8.286829\nEu Ag Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Ag",
"Sb"
],
"chemical_system": "Ag-Eu-Sb",
"density": 7.6592990699494505,
"density_atomic": 0.03626283016642842,
"volume": 165.4586796580127,
"volume_molar": 16.606924314405017,
"formula_full": "Eu2 Ag2 Sb2",
"formula_reduced": "EuAgSb",
"formula_anonymous": "ABC",
"energy": -39.27192534,
"energy_per_atom": -6.54532089,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.88792534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.166000Z",
"spacegroup": 194
},
{
"id": "mp-985286",
"created_at": "2022-09-04T14:41:23.027064Z",
"structure_string": "Ac2 Mg1\n1.0\n-2.052366 2.052366 6.877906\n2.052366 -2.052366 6.877906\n2.052366 2.052366 -6.877906\nAc Mg\n2 1\ndirect\n0.848184 0.848184 0.000000 Ac\n0.151816 0.151816 0.000000 Ac\n0.500000 0.500000 0.000000 Mg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 6.853748567063939,
"density_atomic": 0.02588781548516376,
"volume": 115.88463312863506,
"volume_molar": 23.262452420719985,
"formula_full": "Ac2 Mg1",
"formula_reduced": "Ac2Mg",
"formula_anonymous": "AB2",
"energy": -9.89381623,
"energy_per_atom": -3.2979387433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.89381623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.016000Z",
"spacegroup": 139
},
{
"id": "mp-1210650",
"created_at": "2022-09-04T14:41:23.100655Z",
"structure_string": "Lu4 Zn4 Rh4\n1.0\n4.033352 0.000000 0.000000\n0.000000 6.869740 0.000000\n0.000000 0.000000 8.045172\nLu Zn Rh\n4 4 4\ndirect\n0.250000 0.527221 0.181447 Lu\n0.750000 0.472779 0.818553 Lu\n0.750000 0.972779 0.681447 Lu\n0.250000 0.027221 0.318553 Lu\n0.250000 0.642161 0.564163 Zn\n0.750000 0.357839 0.435837 Zn\n0.750000 0.857839 0.064163 Zn\n0.250000 0.142161 0.935837 Zn\n0.250000 0.760947 0.875255 Rh\n0.750000 0.239053 0.124745 Rh\n0.750000 0.739053 0.375255 Rh\n0.250000 0.260947 0.624745 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Rh"
],
"chemical_system": "Lu-Rh-Zn",
"density": 10.228636106805421,
"density_atomic": 0.05383187247721273,
"volume": 222.9162659181074,
"volume_molar": 11.186942758770277,
"formula_full": "Lu4 Zn4 Rh4",
"formula_reduced": "LuZnRh",
"formula_anonymous": "ABC",
"energy": -61.73204062,
"energy_per_atom": -5.144336718333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.73204062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.849000Z",
"spacegroup": 62
},
{
"id": "mp-849437",
"created_at": "2022-09-04T14:41:23.101625Z",
"structure_string": "Li16 Ni8 P12 O48\n1.0\n8.751613 0.000000 0.000000\n0.000000 8.897708 0.000000\n0.000000 0.000000 12.235519\nLi Ni P O\n16 8 12 48\ndirect\n0.928148 0.552466 0.713516 Li\n0.571852 0.552466 0.286484 Li\n0.262401 0.702607 0.819253 Li\n0.237599 0.702607 0.180747 Li\n0.762401 0.797393 0.680747 Li\n0.737599 0.797393 0.319253 Li\n0.428148 0.947534 0.786484 Li\n0.071852 0.947534 0.213516 Li\n0.928148 0.052466 0.786484 Li\n0.571852 0.052466 0.213516 Li\n0.262401 0.202607 0.680747 Li\n0.237599 0.202607 0.319253 Li\n0.762401 0.297393 0.819253 Li\n0.737599 0.297393 0.180747 Li\n0.428148 0.447534 0.713516 Li\n0.071852 0.447534 0.286484 Li\n0.543748 0.751568 0.109052 Ni\n0.956252 0.751568 0.890948 Ni\n0.456252 0.748432 0.609052 Ni\n0.043748 0.748432 0.390948 Ni\n0.956252 0.251568 0.609052 Ni\n0.543748 0.251568 0.390948 Ni\n0.456252 0.248432 0.890948 Ni\n0.043748 0.248432 0.109052 Ni\n0.750000 0.547525 0.500000 P\n0.250000 0.952475 0.000000 P\n0.750000 0.047525 0.000000 P\n0.250000 0.452475 0.500000 P\n0.605595 0.605890 0.850773 P\n0.894405 0.605890 0.149227 P\n0.105595 0.894110 0.649227 P\n0.394405 0.894110 0.350773 P\n0.605595 0.105890 0.649227 P\n0.894405 0.105890 0.350773 P\n0.105595 0.394110 0.850773 P\n0.394405 0.394110 0.149227 P\n0.355696 0.544710 0.575278 O\n0.144304 0.544710 0.424722 O\n0.093414 0.567140 0.832110 O\n0.406586 0.567140 0.167890 O\n0.662437 0.652938 0.579513 O\n0.837563 0.652938 0.420487 O\n0.766665 0.655768 0.810546 O\n0.733335 0.655768 0.189454 O\n0.575328 0.653049 0.967262 O\n0.924672 0.653049 0.032738 O\n0.477584 0.675318 0.776014 O\n0.022416 0.675318 0.223986 O\n0.977584 0.824682 0.723986 O\n0.522416 0.824682 0.276014 O\n0.075328 0.846951 0.532738 O\n0.424672 0.846951 0.467262 O\n0.233335 0.844232 0.310546 O\n0.266665 0.844232 0.689454 O\n0.162437 0.847062 0.920487 O\n0.337563 0.847062 0.079513 O\n0.593414 0.932860 0.667890 O\n0.906586 0.932860 0.332110 O\n0.855696 0.955290 0.924722 O\n0.644304 0.955290 0.075278 O\n0.144304 0.044710 0.075278 O\n0.355696 0.044710 0.924722 O\n0.093414 0.067140 0.667890 O\n0.406586 0.067140 0.332110 O\n0.662437 0.152938 0.920487 O\n0.837563 0.152938 0.079513 O\n0.766665 0.155768 0.689454 O\n0.733335 0.155768 0.310546 O\n0.575328 0.153049 0.532738 O\n0.924672 0.153049 0.467262 O\n0.477584 0.175318 0.723986 O\n0.022416 0.175318 0.276014 O\n0.977584 0.324682 0.776014 O\n0.522416 0.324682 0.223986 O\n0.075328 0.346951 0.967262 O\n0.424672 0.346951 0.032738 O\n0.266665 0.344232 0.810546 O\n0.233335 0.344232 0.189454 O\n0.162437 0.347062 0.579513 O\n0.337563 0.347062 0.420487 O\n0.593414 0.432860 0.832110 O\n0.906586 0.432860 0.167890 O\n0.855696 0.455290 0.575278 O\n0.644304 0.455290 0.424722 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9981573630992266,
"density_atomic": 0.08816386814163751,
"volume": 952.7712629968986,
"volume_molar": 6.830622211726551,
"formula_full": "Li16 Ni8 P12 O48",
"formula_reduced": "Li4Ni2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -578.01192057,
"energy_per_atom": -6.8810942925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.70792057,
"band_gap": 0.0051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7886015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.138000Z",
"spacegroup": 60
},
{
"id": "mp-559854",
"created_at": "2022-09-04T14:41:23.124638Z",
"structure_string": "La16 Ru8 O42\n1.0\n4.973910 -8.615065 0.000000\n4.973910 8.615065 0.000000\n0.000000 0.000000 10.918291\nLa Ru O\n16 8 42\ndirect\n0.604871 0.000000 0.091255 La\n0.395129 0.000000 0.591255 La\n0.000000 0.242668 0.230068 La\n0.242668 0.242668 0.730068 La\n0.000000 0.604871 0.091255 La\n0.757332 0.757332 0.230068 La\n0.242668 0.000000 0.230068 La\n0.333333 0.666667 0.883841 La\n0.333333 0.666667 0.383841 La\n0.666667 0.333333 0.883841 La\n0.604871 0.604871 0.591255 La\n0.000000 0.395129 0.591255 La\n0.395129 0.395129 0.091255 La\n0.666667 0.333333 0.383841 La\n0.000000 0.757332 0.730068 La\n0.757332 0.000000 0.730068 La\n0.355438 0.000000 0.900094 Ru\n0.000000 0.355438 0.900094 Ru\n0.644562 0.644562 0.900094 Ru\n0.000000 0.644562 0.400094 Ru\n0.000000 0.000000 0.998466 Ru\n0.644562 0.000000 0.400094 Ru\n0.000000 0.000000 0.498466 Ru\n0.355438 0.355438 0.400094 Ru\n0.725903 0.163186 0.268595 O\n0.542386 0.700439 0.032987 O\n0.439004 0.439004 0.878218 O\n0.562717 0.725903 0.768595 O\n0.840538 0.840538 0.889504 O\n0.158178 0.158178 0.113015 O\n0.437283 0.274097 0.268595 O\n0.158053 0.457614 0.032987 O\n0.560996 0.560996 0.378218 O\n0.274097 0.437283 0.268595 O\n0.163186 0.437283 0.768595 O\n0.457614 0.299561 0.532987 O\n0.700439 0.542386 0.032987 O\n0.841822 0.841822 0.613015 O\n0.299561 0.457614 0.532987 O\n0.836814 0.562717 0.268595 O\n0.841947 0.542386 0.532987 O\n0.437283 0.163186 0.768595 O\n0.159462 0.159462 0.389504 O\n0.000000 0.159462 0.889504 O\n0.542386 0.841947 0.532987 O\n0.000000 0.840538 0.389504 O\n0.700439 0.158053 0.532987 O\n0.274097 0.836814 0.768595 O\n0.158053 0.700439 0.532987 O\n0.000000 0.439004 0.378218 O\n0.841947 0.299561 0.032987 O\n0.841822 0.000000 0.113015 O\n0.439004 0.000000 0.378218 O\n0.000000 0.560996 0.878218 O\n0.163186 0.725903 0.268595 O\n0.000000 0.158178 0.613015 O\n0.562717 0.836814 0.268595 O\n0.000000 0.841822 0.113015 O\n0.158178 0.000000 0.613015 O\n0.836814 0.274097 0.768595 O\n0.560996 0.000000 0.878218 O\n0.840538 0.000000 0.389504 O\n0.457614 0.158053 0.032987 O\n0.725903 0.562717 0.768595 O\n0.159462 0.000000 0.889504 O\n0.299561 0.841947 0.032987 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru",
"density": 6.571496564497729,
"density_atomic": 0.07053469512195372,
"volume": 935.7097225115486,
"volume_molar": 8.537841908280434,
"formula_full": "La16 Ru8 O42",
"formula_reduced": "La8Ru4O21",
"formula_anonymous": "A4B8C21",
"energy": -555.3473106600001,
"energy_per_atom": -8.414353191818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.49331066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8246087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.027000Z",
"spacegroup": 185
},
{
"id": "mp-862473",
"created_at": "2022-09-04T14:41:23.125131Z",
"structure_string": "Sc2 Ag1 Ru1\n1.0\n0.000000 3.314896 3.314896\n3.314896 0.000000 3.314896\n3.314896 3.314896 0.000000\nSc Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ag",
"Ru"
],
"chemical_system": "Ag-Ru-Sc",
"density": 6.81181232514289,
"density_atomic": 0.05490605905641768,
"volume": 72.85170468872799,
"volume_molar": 10.968080506036799,
"formula_full": "Sc2 Ag1 Ru1",
"formula_reduced": "Sc2AgRu",
"formula_anonymous": "ABC2",
"energy": -26.53913279,
"energy_per_atom": -6.6347831975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.53913279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.123000Z",
"spacegroup": 225
},
{
"id": "mp-1222788",
"created_at": "2022-09-04T14:41:23.188595Z",
"structure_string": "La1 Lu1 Al4\n1.0\n0.000000 3.986048 3.986048\n3.986048 0.000000 3.986048\n3.986048 3.986048 0.000000\nLa Lu Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Lu\n0.625121 0.625121 0.124636 Al\n0.625121 0.124636 0.625121 Al\n0.124636 0.625121 0.625121 Al\n0.625121 0.625121 0.625121 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Lu",
"Al"
],
"chemical_system": "Al-La-Lu",
"density": 5.529637839191173,
"density_atomic": 0.04736894172422912,
"volume": 126.66527436755067,
"volume_molar": 12.7132685274235,
"formula_full": "La1 Lu1 Al4",
"formula_reduced": "LaLuAl4",
"formula_anonymous": "ABC4",
"energy": -27.15251589,
"energy_per_atom": -4.525419315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.15251589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1098275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.171000Z",
"spacegroup": 216
},
{
"id": "mp-698120",
"created_at": "2022-09-04T14:41:23.206595Z",
"structure_string": "K2 Gd4 Cu2 Mo8 O32\n1.0\n6.422069 2.673310 0.000000\n-6.422069 2.673310 0.000000\n0.000000 1.155045 19.756865\nK Gd Cu Mo O\n2 4 2 8 32\ndirect\n0.029775 0.970225 0.250000 K\n0.970225 0.029775 0.750000 K\n0.147801 0.853689 0.032652 Gd\n0.852199 0.146311 0.967348 Gd\n0.146311 0.852199 0.467348 Gd\n0.853689 0.147801 0.532652 Gd\n0.309210 0.690790 0.250000 Cu\n0.690790 0.309210 0.750000 Cu\n0.547119 0.423035 0.591612 Mo\n0.730882 0.246279 0.147237 Mo\n0.452881 0.576965 0.408388 Mo\n0.753721 0.269118 0.352763 Mo\n0.246279 0.730882 0.647237 Mo\n0.269118 0.753721 0.852763 Mo\n0.576965 0.452881 0.908388 Mo\n0.423035 0.547119 0.091612 Mo\n0.739054 0.017218 0.327807 O\n0.306383 0.492439 0.328246 O\n0.217209 0.257324 0.461466 O\n0.693617 0.507561 0.671754 O\n0.937358 0.415593 0.432939 O\n0.770456 0.677350 0.399525 O\n0.900786 0.595943 0.131109 O\n0.492439 0.306383 0.828246 O\n0.062642 0.584407 0.567061 O\n0.508765 0.173332 0.542129 O\n0.260946 0.982782 0.672193 O\n0.782791 0.742676 0.538534 O\n0.257324 0.217209 0.961466 O\n0.507561 0.693617 0.171754 O\n0.061433 0.469614 0.713436 O\n0.677350 0.770456 0.899525 O\n0.595943 0.900786 0.631109 O\n0.229544 0.322650 0.600475 O\n0.404057 0.099214 0.368891 O\n0.982782 0.260946 0.172193 O\n0.826668 0.491235 0.957871 O\n0.469614 0.061433 0.213436 O\n0.173332 0.508765 0.042129 O\n0.017218 0.739054 0.827807 O\n0.322650 0.229544 0.100475 O\n0.530386 0.938567 0.786564 O\n0.491235 0.826668 0.457871 O\n0.099214 0.404057 0.868891 O\n0.584407 0.062642 0.067061 O\n0.742676 0.782791 0.038534 O\n0.415593 0.937358 0.932939 O\n0.938567 0.530386 0.286564 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Gd",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Gd-K-Mo-O",
"density": 5.174143804717842,
"density_atomic": 0.07075691982997549,
"volume": 678.3788796253573,
"volume_molar": 8.511027295239579,
"formula_full": "K2 Gd4 Cu2 Mo8 O32",
"formula_reduced": "KGd2Cu(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -426.05525334,
"energy_per_atom": -8.87615111125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.45525334,
"band_gap": 1.2012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.349000Z",
"spacegroup": 15
},
{
"id": "mp-1110846",
"created_at": "2022-09-04T14:41:24.046350Z",
"structure_string": "K3 Bi1 F6\n1.0\n6.783217 -0.000000 -0.000000\n3.391609 5.874439 -0.000000\n3.391609 1.958146 5.538474\nK Bi F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.236160 0.763840 0.236160 F\n0.763840 0.763840 0.236160 F\n0.763840 0.236160 0.763840 F\n0.763840 0.236160 0.236160 F\n0.236160 0.763840 0.763840 F\n0.236160 0.236160 0.763840 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Bi",
"F"
],
"chemical_system": "Bi-F-K",
"density": 3.312620902840124,
"density_atomic": 0.045311430116713666,
"volume": 220.69486604686486,
"volume_molar": 13.29055548343565,
"formula_full": "K3 Bi1 F6",
"formula_reduced": "K3BiF6",
"formula_anonymous": "AB3C6",
"energy": -47.34659556,
"energy_per_atom": -4.7346595559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.57459556,
"band_gap": 4.5618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.456000Z",
"spacegroup": 225
},
{
"id": "mp-42392",
"created_at": "2022-09-04T14:41:23.034929Z",
"structure_string": "Co1 H22 N7 Cl4 O8\n1.0\n6.884696 0.000000 0.000000\n3.295447 6.355203 0.000000\n3.209951 2.004923 9.452075\nCo H N Cl O\n1 22 7 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.190793 0.573835 0.069189 H\n0.563271 0.166471 0.068540 H\n0.171141 0.189426 0.064987 H\n0.346131 0.752858 0.838621 H\n0.871809 0.342542 0.782961 H\n0.749695 0.062238 0.843024 H\n0.998624 0.881509 0.789636 H\n0.066709 0.349500 0.840110 H\n0.345558 0.996379 0.784817 H\n0.567034 0.576141 0.540180 H\n0.334010 0.596555 0.540272 H\n0.665990 0.403445 0.459728 H\n0.432966 0.423859 0.459820 H\n0.654442 0.003621 0.215183 H\n0.933291 0.650500 0.159890 H\n0.001376 0.118491 0.210364 H\n0.250305 0.937762 0.156976 H\n0.128191 0.657458 0.217039 H\n0.653869 0.247142 0.161379 H\n0.828859 0.810574 0.935013 H\n0.436729 0.833529 0.931460 H\n0.809207 0.426165 0.930811 H\n0.683442 0.114043 0.127286 N\n0.072224 0.686110 0.127713 N\n0.115706 0.069147 0.122574 N\n0.500000 0.500000 0.500000 N\n0.884294 0.930853 0.877426 N\n0.927776 0.313890 0.872287 N\n0.316558 0.885957 0.872714 N\n0.184226 0.194738 0.438406 Cl\n0.370773 0.371715 0.889149 Cl\n0.629227 0.628285 0.110851 Cl\n0.815774 0.805262 0.561594 Cl\n0.134088 0.143269 0.592240 O\n0.700012 0.656525 0.612172 O\n0.024309 0.695439 0.616496 O\n0.675548 0.997800 0.617974 O\n0.324452 0.002200 0.382026 O\n0.975691 0.304561 0.383504 O\n0.299988 0.343475 0.387828 O\n0.865912 0.856731 0.407760 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Co",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O",
"density": 1.802674446276522,
"density_atomic": 0.10155654920992409,
"volume": 413.56269316696876,
"volume_molar": 5.929839884133753,
"formula_full": "Co1 H22 N7 Cl4 O8",
"formula_reduced": "CoH22N7(ClO2)4",
"formula_anonymous": "AB4C7D8E22",
"energy": -210.30972359,
"energy_per_atom": -5.007374371190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.19272359,
"band_gap": 0.9142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.624000Z",
"spacegroup": 2
},
{
"id": "mp-1273033",
"created_at": "2022-09-04T14:41:23.131972Z",
"structure_string": "La2 Mn4 Cd2 O12\n1.0\n-2.768280 -4.824903 -0.002948\n-2.831228 -1.566126 8.922122\n-5.467533 -0.040157 0.053270\nLa Mn Cd O\n2 4 2 12\ndirect\n0.135009 0.624616 0.122871 La\n0.612358 0.124307 0.625506 La\n0.245343 0.249051 0.251554 Mn\n0.983884 0.000626 0.005298 Mn\n0.753537 0.749016 0.746851 Mn\n0.514624 0.500958 0.493009 Mn\n0.367710 0.874853 0.374100 Cd\n0.886471 0.374225 0.874359 Cd\n0.891209 0.378271 0.454774 O\n0.333852 0.876876 0.975479 O\n0.302604 0.375753 0.870901 O\n0.778131 0.875578 0.375630 O\n0.484922 0.377934 0.297926 O\n0.946031 0.878975 0.784186 O\n0.185373 0.121277 0.625667 O\n0.700640 0.631445 0.131700 O\n0.034846 0.127999 0.176358 O\n0.575234 0.617097 0.699561 O\n0.610439 0.119128 0.061922 O\n0.157779 0.622016 0.552349 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-La-Mn-O",
"density": 6.491361772076896,
"density_atomic": 0.08550489567604481,
"volume": 233.90473541742745,
"volume_molar": 7.043036205571527,
"formula_full": "La2 Mn4 Cd2 O12",
"formula_reduced": "LaMn2CdO6",
"formula_anonymous": "ABC2D6",
"energy": -153.9770467,
"energy_per_atom": -7.698852335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.0610467,
"band_gap": 0.7018000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0010871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.868000Z",
"spacegroup": 1
},
{
"id": "mp-778122",
"created_at": "2022-09-04T14:41:23.148814Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n2.624557 6.633201 0.000000\n-2.624557 6.633201 0.000000\n0.000000 3.918930 9.763146\nLi Cr P O\n4 4 4 20\ndirect\n0.996406 0.003594 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.003594 0.996406 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.624244 0.625436 0.813892 P\n0.375756 0.374564 0.186108 P\n0.625436 0.624244 0.313892 P\n0.374564 0.375756 0.686108 P\n0.320036 0.314059 0.843014 O\n0.696427 0.713287 0.889818 O\n0.314120 0.784716 0.852419 O\n0.815254 0.308307 0.852058 O\n0.176292 0.078113 0.033372 O\n0.823708 0.921887 0.966628 O\n0.679964 0.685941 0.156986 O\n0.303573 0.286713 0.110182 O\n0.784716 0.314120 0.352419 O\n0.685880 0.215284 0.147581 O\n0.308307 0.815254 0.352058 O\n0.184746 0.691693 0.147942 O\n0.314059 0.320036 0.343014 O\n0.713287 0.696427 0.389818 O\n0.215284 0.685880 0.647581 O\n0.921887 0.823708 0.466628 O\n0.078113 0.176292 0.533372 O\n0.691693 0.184746 0.647942 O\n0.685941 0.679964 0.656986 O\n0.286713 0.303573 0.610182 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.3198894143769917,
"density_atomic": 0.09413497942983383,
"volume": 339.93739833822457,
"volume_molar": 6.397346444940558,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
"energy": -244.6517427,
"energy_per_atom": -7.645366959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.9157427,
"band_gap": 0.2267000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.149000Z",
"spacegroup": 15
}
]
}