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=-formation_energy_per_atom&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12117",
"results": [
{
"id": "mp-18259",
"created_at": "2022-09-04T14:39:39.363009Z",
"structure_string": "Ho4 Cu2 B8 O20\n1.0\n7.290219 0.000000 0.000000\n0.000000 4.604843 0.000000\n0.000000 0.075902 9.359651\nHo Cu B O\n4 2 8 20\ndirect\n0.395496 0.004281 0.834730 Ho\n0.895496 0.995719 0.665270 Ho\n0.104504 0.004281 0.334730 Ho\n0.604504 0.995719 0.165270 Ho\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.267607 0.539834 0.080867 B\n0.767607 0.460166 0.419133 B\n0.732393 0.460166 0.919133 B\n0.232393 0.539834 0.580867 B\n0.598570 0.527814 0.661765 B\n0.098570 0.472186 0.838235 B\n0.401430 0.472186 0.338235 B\n0.901430 0.527814 0.161765 B\n0.410746 0.785318 0.334231 O\n0.589254 0.214682 0.665769 O\n0.087177 0.677089 0.138006 O\n0.587177 0.322911 0.361994 O\n0.912823 0.322911 0.861994 O\n0.089254 0.785318 0.834231 O\n0.777772 0.640771 0.046998 O\n0.277772 0.359229 0.453002 O\n0.222228 0.359229 0.953002 O\n0.722228 0.640771 0.546998 O\n0.834400 0.656603 0.299996 O\n0.334400 0.343397 0.200004 O\n0.165600 0.343397 0.700004 O\n0.665600 0.656603 0.799996 O\n0.111712 0.771056 0.542417 O\n0.611712 0.228944 0.957583 O\n0.888288 0.228944 0.457583 O\n0.388288 0.771056 0.042417 O\n0.412823 0.677089 0.638006 O\n0.910746 0.214682 0.165769 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Ho-O",
"density": 6.3063748104466315,
"density_atomic": 0.10820911853296607,
"volume": 314.2064223510133,
"volume_molar": 5.565280303217095,
"formula_full": "Ho4 Cu2 B8 O20",
"formula_reduced": "Ho2Cu(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -281.76370776,
"energy_per_atom": -8.287167875294116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.02370776,
"band_gap": 0.6646000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.300000Z",
"spacegroup": 14
},
{
"id": "mp-1211142",
"created_at": "2022-09-04T14:39:39.315301Z",
"structure_string": "Li15 I3 O18\n1.0\n2.587609 -4.481871 0.000000\n2.587609 4.481871 0.000000\n0.000000 0.000000 14.502308\nLi I O\n15 3 18\ndirect\n0.556186 0.778093 0.000000 Li\n0.221907 0.778093 0.333333 Li\n0.221907 0.443814 0.666667 Li\n0.889100 0.444550 0.500000 Li\n0.555450 0.444550 0.833333 Li\n0.555450 0.110900 0.166667 Li\n0.549766 0.774883 0.500000 Li\n0.225117 0.774883 0.833333 Li\n0.225117 0.450234 0.166667 Li\n0.888889 0.444445 0.000000 Li\n0.555555 0.444445 0.333333 Li\n0.555555 0.111111 0.666667 Li\n0.227696 0.113848 0.500000 Li\n0.886152 0.113848 0.833333 Li\n0.886152 0.772304 0.166667 Li\n0.221848 0.110924 0.000000 I\n0.889076 0.110924 0.333333 I\n0.889076 0.778152 0.666667 I\n0.223412 0.411887 0.922686 O\n0.588113 0.811525 0.256019 O\n0.223412 0.811525 0.077314 O\n0.188475 0.776588 0.589352 O\n0.588113 0.776588 0.743981 O\n0.188475 0.411887 0.410648 O\n0.922357 0.112448 0.074988 O\n0.887552 0.809908 0.408321 O\n0.922357 0.809908 0.925012 O\n0.190092 0.077643 0.741654 O\n0.887552 0.077643 0.591679 O\n0.190092 0.112448 0.258346 O\n0.521941 0.111199 0.923177 O\n0.888801 0.410741 0.256511 O\n0.521941 0.410741 0.076823 O\n0.589259 0.478059 0.589844 O\n0.888801 0.478059 0.743489 O\n0.589259 0.111199 0.410156 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.8150565674261916,
"density_atomic": 0.1070230627788531,
"volume": 336.3760956307944,
"volume_molar": 5.626956100521848,
"formula_full": "Li15 I3 O18",
"formula_reduced": "Li5IO6",
"formula_anonymous": "AB5C6",
"energy": -191.08380524,
"energy_per_atom": -5.307883478888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.71780524,
"band_gap": 2.5907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.698000Z",
"spacegroup": 151
},
{
"id": "mp-1038814",
"created_at": "2022-09-04T14:39:39.318022Z",
"structure_string": "Mg1 Cd1\n1.0\n3.505626 0.000000 0.000000\n0.000000 3.505626 0.000000\n0.000000 0.000000 3.505626\nMg Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.269527765443745,
"density_atomic": 0.046423005285697407,
"volume": 43.08208802277145,
"volume_molar": 12.972319915391987,
"formula_full": "Mg1 Cd1",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -2.69350669,
"energy_per_atom": -1.346753345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.69350669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.306000Z",
"spacegroup": 221
},
{
"id": "mp-505546",
"created_at": "2022-09-04T14:39:39.328751Z",
"structure_string": "Gd4 Mn4 B16\n1.0\n3.428756 0.000000 0.000000\n0.000000 5.934833 0.000000\n0.000000 0.000000 11.475779\nGd Mn B\n4 4 16\ndirect\n0.000000 0.874421 0.849655 Gd\n0.000000 0.374421 0.650345 Gd\n0.000000 0.125579 0.150345 Gd\n0.000000 0.625579 0.349655 Gd\n0.000000 0.372120 0.915873 Mn\n0.000000 0.627880 0.084127 Mn\n0.000000 0.127880 0.415873 Mn\n0.000000 0.872120 0.584127 Mn\n0.500000 0.719950 0.683516 B\n0.500000 0.524346 0.809903 B\n0.500000 0.780050 0.183516 B\n0.500000 0.611588 0.954045 B\n0.500000 0.024346 0.690097 B\n0.500000 0.975654 0.309903 B\n0.500000 0.475654 0.190097 B\n0.500000 0.639137 0.532485 B\n0.500000 0.360863 0.467515 B\n0.500000 0.111588 0.545955 B\n0.500000 0.139137 0.967515 B\n0.500000 0.388412 0.045955 B\n0.500000 0.860863 0.032485 B\n0.500000 0.888412 0.454045 B\n0.500000 0.219950 0.816484 B\n0.500000 0.280050 0.316484 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Mn",
"B"
],
"chemical_system": "B-Gd-Mn",
"density": 7.26536118999703,
"density_atomic": 0.10277417097026335,
"volume": 233.52170855208507,
"volume_molar": 5.859585830901467,
"formula_full": "Gd4 Mn4 B16",
"formula_reduced": "GdMnB4",
"formula_anonymous": "ABC4",
"energy": -214.82565041,
"energy_per_atom": -8.951068767083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.82565041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9820757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.889000Z",
"spacegroup": 55
},
{
"id": "mp-1232326",
"created_at": "2022-09-04T14:39:39.425343Z",
"structure_string": "La2 Au1 O4\n1.0\n-2.102335 2.102335 6.212200\n2.102335 -2.102335 6.212200\n2.102335 2.102335 -6.212200\nLa Au O\n2 1 4\ndirect\n0.846793 0.846793 0.000000 La\n0.153207 0.153207 0.000000 La\n0.500000 0.500000 0.000000 Au\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"La",
"Au",
"O"
],
"chemical_system": "Au-La-O",
"density": 8.1460553970757,
"density_atomic": 0.0637365832351961,
"volume": 109.82703566284859,
"volume_molar": 9.448483828788772,
"formula_full": "La2 Au1 O4",
"formula_reduced": "La2AuO4",
"formula_anonymous": "AB2C4",
"energy": -52.95379153,
"energy_per_atom": -7.564827361428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.20579153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.982000Z",
"spacegroup": 139
},
{
"id": "mp-559557",
"created_at": "2022-09-04T14:39:39.670997Z",
"structure_string": "Cs4 Na4 B20 O34\n1.0\n3.317406 11.045526 0.000000\n-3.317406 11.045526 0.000000\n0.000000 2.825296 10.840723\nCs Na B O\n4 4 20 34\ndirect\n0.245126 0.634161 0.596588 Cs\n0.365839 0.754874 0.903412 Cs\n0.754874 0.365839 0.403412 Cs\n0.634161 0.245126 0.096588 Cs\n0.311945 0.220623 0.183907 Na\n0.220623 0.311945 0.683907 Na\n0.688055 0.779377 0.816093 Na\n0.779377 0.688055 0.316093 Na\n0.252371 0.858608 0.262231 B\n0.747629 0.141392 0.737769 B\n0.205921 0.484502 0.349182 B\n0.515498 0.794079 0.150818 B\n0.858608 0.252371 0.762231 B\n0.750184 0.890581 0.003172 B\n0.966054 0.324249 0.858941 B\n0.484502 0.205921 0.849182 B\n0.109419 0.249816 0.496828 B\n0.794079 0.515498 0.650818 B\n0.675751 0.033946 0.641059 B\n0.114468 0.554247 0.937443 B\n0.324249 0.966054 0.358941 B\n0.554247 0.114468 0.437443 B\n0.033946 0.675751 0.141059 B\n0.141392 0.747629 0.237769 B\n0.890581 0.750184 0.503172 B\n0.445753 0.885532 0.562557 B\n0.249816 0.109419 0.996828 B\n0.885532 0.445753 0.062557 B\n0.843612 0.809781 0.617962 O\n0.549310 0.090005 0.974242 O\n0.109147 0.890853 0.250000 O\n0.055615 0.786946 0.142062 O\n0.746517 0.422754 0.678084 O\n0.577246 0.253483 0.821916 O\n0.090005 0.549310 0.474242 O\n0.086517 0.552311 0.255516 O\n0.890853 0.109147 0.750000 O\n0.897832 0.735541 0.917428 O\n0.156388 0.190219 0.382038 O\n0.590956 0.750188 0.648874 O\n0.913483 0.447689 0.744484 O\n0.102168 0.264459 0.082572 O\n0.786946 0.055615 0.642062 O\n0.944385 0.213054 0.857938 O\n0.190219 0.156388 0.882038 O\n0.179925 0.532172 0.038379 O\n0.213054 0.944385 0.357938 O\n0.532172 0.179925 0.538379 O\n0.422754 0.746517 0.178084 O\n0.750188 0.590956 0.148874 O\n0.249812 0.409044 0.851126 O\n0.552311 0.086517 0.755516 O\n0.264459 0.102168 0.582572 O\n0.409044 0.249812 0.351126 O\n0.809781 0.843612 0.117962 O\n0.820075 0.467828 0.961621 O\n0.735541 0.897832 0.417428 O\n0.450690 0.909995 0.025758 O\n0.253483 0.577246 0.321916 O\n0.909995 0.450690 0.525758 O\n0.467828 0.820075 0.461621 O\n0.447689 0.913483 0.244484 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Cs",
"Na",
"B",
"O"
],
"chemical_system": "B-Cs-Na-O",
"density": 2.8922979360790504,
"density_atomic": 0.07804020799072675,
"volume": 794.4622598567042,
"volume_molar": 7.716715415104468,
"formula_full": "Cs4 Na4 B20 O34",
"formula_reduced": "Cs2Na2B10O17",
"formula_anonymous": "A2B2C10D17",
"energy": -483.50280203,
"energy_per_atom": -7.798432290806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.14480203,
"band_gap": 4.7226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.722000Z",
"spacegroup": 15
},
{
"id": "mp-1217390",
"created_at": "2022-09-04T14:39:39.679790Z",
"structure_string": "Th2 Fe17 C1\n1.0\n4.305864 4.850000 0.000000\n-4.305864 4.850000 0.000000\n0.000000 0.919482 6.434100\nTh Fe C\n2 17 1\ndirect\n0.334774 0.334774 0.355217 Th\n0.665226 0.665226 0.644783 Th\n0.150406 0.657788 0.657443 Fe\n0.657110 0.657110 0.149290 Fe\n0.657788 0.150406 0.657443 Fe\n0.849594 0.342212 0.342557 Fe\n0.342890 0.342890 0.850710 Fe\n0.342212 0.849594 0.342557 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.095579 0.095579 0.095854 Fe\n0.904421 0.904421 0.904146 Fe\n0.715964 0.284036 0.000000 Fe\n0.283028 0.998106 0.718350 Fe\n0.001894 0.716972 0.281650 Fe\n0.716972 0.001894 0.281650 Fe\n0.998106 0.283028 0.718350 Fe\n0.284036 0.715964 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Th",
"Fe",
"C"
],
"chemical_system": "C-Fe-Th",
"density": 8.808090960850924,
"density_atomic": 0.07442350960898649,
"volume": 268.73228775527997,
"volume_molar": 8.091718318095603,
"formula_full": "Th2 Fe17 C1",
"formula_reduced": "Th2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -168.77941757,
"energy_per_atom": -8.4389708785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.77941757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0616703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.099000Z",
"spacegroup": 12
},
{
"id": "mp-1204489",
"created_at": "2022-09-04T14:39:39.751755Z",
"structure_string": "Al4 Sb8 Te8 Br4 Cl16\n1.0\n0.000000 -8.498496 0.000000\n-10.797466 4.249248 0.000000\n2.028853 0.000000 -13.500845\nAl Sb Te Br Cl\n4 8 8 4 16\ndirect\n0.106971 0.462494 0.671684 Al\n0.644478 0.537506 0.828316 Al\n0.893029 0.537506 0.328316 Al\n0.355522 0.462494 0.171684 Al\n0.186028 0.128330 0.608396 Sb\n0.057698 0.871670 0.891604 Sb\n0.813972 0.871670 0.391604 Sb\n0.942302 0.128330 0.108396 Sb\n0.312439 0.881124 0.391224 Sb\n0.431316 0.118876 0.108776 Sb\n0.687561 0.118876 0.608776 Sb\n0.568684 0.881124 0.891224 Sb\n0.055798 0.858401 0.540359 Te\n0.197397 0.141599 0.959641 Te\n0.944202 0.141599 0.459641 Te\n0.802603 0.858401 0.040359 Te\n0.452030 0.151213 0.464212 Te\n0.300817 0.848787 0.035788 Te\n0.547970 0.848787 0.535788 Te\n0.699183 0.151213 0.964212 Te\n0.375173 0.000000 0.750000 Br\n0.624827 0.000000 0.250000 Br\n0.124849 0.000000 0.250000 Br\n0.875151 0.000000 0.750000 Br\n0.866219 0.406788 0.586596 Cl\n0.459432 0.593212 0.913404 Cl\n0.133781 0.593212 0.413404 Cl\n0.540568 0.406788 0.086596 Cl\n0.291809 0.419505 0.578401 Cl\n0.872304 0.580495 0.921599 Cl\n0.708191 0.580495 0.421599 Cl\n0.127696 0.419505 0.078401 Cl\n0.055168 0.344095 0.784460 Cl\n0.711073 0.655905 0.715540 Cl\n0.944832 0.655905 0.215540 Cl\n0.288927 0.344095 0.284460 Cl\n0.200609 0.660566 0.722120 Cl\n0.540043 0.339434 0.777880 Cl\n0.799391 0.339434 0.277880 Cl\n0.459957 0.660566 0.222120 Cl\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Al",
"Sb",
"Te",
"Br",
"Cl"
],
"chemical_system": "Al-Br-Cl-Sb-Te",
"density": 4.007259827297965,
"density_atomic": 0.0322875521431084,
"volume": 1238.8675308275974,
"volume_molar": 18.651586634093576,
"formula_full": "Al4 Sb8 Te8 Br4 Cl16",
"formula_reduced": "AlSb2Te2BrCl4",
"formula_anonymous": "ABC2D2E4",
"energy": -158.76096177000002,
"energy_per_atom": -3.9690240442500007,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.42496177,
"band_gap": 0.5731999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1031707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.990000Z",
"spacegroup": 15
},
{
"id": "mp-22712",
"created_at": "2022-09-04T14:39:39.794289Z",
"structure_string": "Y1 Pd2 Pb1\n1.0\n0.000000 3.455651 3.455651\n3.455651 0.000000 3.455651\n3.455651 3.455651 0.000000\nY Pd Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Y",
"density": 10.24002588757282,
"density_atomic": 0.04846635633422944,
"volume": 82.53147755559652,
"volume_molar": 12.425404374264575,
"formula_full": "Y1 Pd2 Pb1",
"formula_reduced": "YPd2Pb",
"formula_anonymous": "ABC2",
"energy": -23.34044176,
"energy_per_atom": -5.83511044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.34044176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.914000Z",
"spacegroup": 225
},
{
"id": "mp-1219951",
"created_at": "2022-09-04T14:39:39.357871Z",
"structure_string": "Rb8 Mo8 P8 O44\n1.0\n10.390715 0.000000 0.000000\n0.000000 10.156895 0.000000\n0.000000 1.366171 10.086941\nRb Mo P O\n8 8 8 44\ndirect\n0.188741 0.236790 0.034445 Rb\n0.688741 0.763210 0.965555 Rb\n0.815189 0.760889 0.456203 Rb\n0.315189 0.239111 0.543797 Rb\n0.999902 0.999788 0.749938 Rb\n0.499902 0.000212 0.250062 Rb\n0.066722 0.492236 0.254758 Rb\n0.566722 0.507764 0.745242 Rb\n0.084885 0.652853 0.886048 Mo\n0.584885 0.347147 0.113952 Mo\n0.915569 0.346971 0.612653 Mo\n0.415569 0.653029 0.387347 Mo\n0.323102 0.920406 0.898919 Mo\n0.823102 0.079594 0.101081 Mo\n0.677225 0.078994 0.600845 Mo\n0.177225 0.921006 0.399155 Mo\n0.374031 0.603932 0.067356 P\n0.874031 0.396068 0.932644 P\n0.625950 0.395722 0.431790 P\n0.125950 0.604278 0.568210 P\n0.075794 0.874768 0.103751 P\n0.575794 0.125232 0.896249 P\n0.924447 0.125497 0.396073 P\n0.424447 0.874503 0.603927 P\n0.147964 0.573771 0.720416 O\n0.647964 0.426229 0.279584 O\n0.851570 0.426397 0.779381 O\n0.351570 0.573603 0.220619 O\n0.404317 0.752679 0.022789 O\n0.904317 0.247321 0.977211 O\n0.595666 0.246956 0.476976 O\n0.095666 0.753044 0.523024 O\n0.996435 0.472577 0.971023 O\n0.496435 0.527423 0.028977 O\n0.003284 0.527537 0.529319 O\n0.503284 0.472463 0.470681 O\n0.213346 0.929159 0.068492 O\n0.713346 0.070841 0.931508 O\n0.786889 0.071448 0.431290 O\n0.286889 0.928552 0.568710 O\n0.252733 0.556253 0.998641 O\n0.752733 0.443747 0.001359 O\n0.744101 0.443613 0.505905 O\n0.244101 0.556387 0.494095 O\n0.053579 0.732862 0.066755 O\n0.553579 0.267138 0.933245 O\n0.947501 0.267526 0.433008 O\n0.447501 0.732474 0.566992 O\n0.479288 0.025002 0.972279 O\n0.979288 0.974998 0.027721 O\n0.520571 0.975127 0.527763 O\n0.020571 0.024873 0.472237 O\n0.446643 0.866922 0.755355 O\n0.946643 0.133078 0.244645 O\n0.553947 0.133174 0.744625 O\n0.053947 0.866826 0.255375 O\n0.199584 0.800055 0.836684 O\n0.699584 0.199945 0.163316 O\n0.800271 0.200056 0.662941 O\n0.300271 0.799944 0.337059 O\n0.264029 0.072023 0.820440 O\n0.764029 0.927977 0.179560 O\n0.735775 0.927204 0.679315 O\n0.235775 0.072796 0.320685 O\n0.938817 0.713802 0.820700 O\n0.438817 0.286198 0.179300 O\n0.060629 0.285778 0.680021 O\n0.560629 0.714222 0.319979 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.7483635682591476,
"density_atomic": 0.06387678306823105,
"volume": 1064.549539499581,
"volume_molar": 9.42774584244067,
"formula_full": "Rb8 Mo8 P8 O44",
"formula_reduced": "Rb2Mo2P2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -521.61718523,
"energy_per_atom": -7.670840959264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.7731852300001,
"band_gap": 2.4189,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.716000Z",
"spacegroup": 4
},
{
"id": "mp-1111922",
"created_at": "2022-09-04T14:39:39.451163Z",
"structure_string": "K2 Li1 Ta1 Br6\n1.0\n0.000000 5.354927 5.354927\n5.354927 0.000000 5.354927\n5.354927 5.354927 0.000000\nK Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ta\n0.745643 0.745643 0.254357 Br\n0.745643 0.254357 0.254357 Br\n0.254357 0.254357 0.745643 Br\n0.745643 0.254357 0.745643 Br\n0.254357 0.745643 0.254357 Br\n0.254357 0.745643 0.745643 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ta",
"Br"
],
"chemical_system": "Br-K-Li-Ta",
"density": 4.0309889519824,
"density_atomic": 0.032561870144470706,
"volume": 307.10766782227,
"volume_molar": 18.494456041010327,
"formula_full": "K2 Li1 Ta1 Br6",
"formula_reduced": "K2LiTaBr6",
"formula_anonymous": "ABC2D6",
"energy": -41.29169512,
"energy_per_atom": -4.129169512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.08769512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.068000Z",
"spacegroup": 225
},
{
"id": "mp-1246972",
"created_at": "2022-09-04T14:39:39.470276Z",
"structure_string": "Sr32 Mn32 O79\n1.0\n-5.730657 -9.925788 -0.000000\n-5.237628 9.641138 -0.000000\n0.000000 -0.000000 -18.872553\nSr Mn O\n32 32 79\ndirect\n0.999939 0.999878 0.005799 Sr\n0.000007 0.000014 0.497186 Sr\n0.001260 0.502443 0.000247 Sr\n0.000125 0.500077 0.498754 Sr\n0.498018 0.996036 0.019766 Sr\n0.499805 -0.000391 0.497193 Sr\n0.501183 0.502443 0.000247 Sr\n0.499952 0.500077 0.498754 Sr\n0.000007 0.000014 0.252814 Sr\n0.999939 0.999878 0.744201 Sr\n0.000125 0.500077 0.251246 Sr\n0.001260 0.502443 0.749753 Sr\n0.499805 -0.000391 0.252807 Sr\n0.498018 0.996036 0.730234 Sr\n0.499952 0.500077 0.251246 Sr\n0.501183 0.502443 0.749753 Sr\n0.341459 0.183294 0.375000 Sr\n0.324678 0.179962 0.875000 Sr\n0.340540 0.681081 0.375000 Sr\n0.346092 0.692184 0.875000 Sr\n0.841833 0.183294 0.375000 Sr\n0.855282 0.179962 0.875000 Sr\n0.840982 0.681965 0.375000 Sr\n0.844993 0.689987 0.875000 Sr\n0.158520 0.317039 0.124840 Sr\n0.158520 0.317039 0.625160 Sr\n0.155534 0.815660 0.125491 Sr\n0.155534 0.815660 0.624509 Sr\n0.660810 0.321619 0.126453 Sr\n0.660810 0.321619 0.623547 Sr\n0.660127 0.815660 0.125491 Sr\n0.660127 0.815660 0.624509 Sr\n0.340197 0.178748 0.189464 Mn\n0.339061 0.176376 0.693020 Mn\n0.338215 0.676431 0.191358 Mn\n0.336914 0.673829 0.691027 Mn\n0.838550 0.178748 0.189464 Mn\n0.837314 0.176376 0.693020 Mn\n0.839358 0.678717 0.190763 Mn\n0.837877 0.675755 0.691867 Mn\n0.161267 0.322534 0.441328 Mn\n0.162831 0.325660 0.941316 Mn\n0.161362 0.822510 0.441007 Mn\n0.164670 0.825970 0.941057 Mn\n0.661280 0.322558 0.441136 Mn\n0.662812 0.325622 0.941963 Mn\n0.661148 0.822510 0.441007 Mn\n0.661301 0.825970 0.941057 Mn\n0.339061 0.176376 0.056980 Mn\n0.340197 0.178748 0.560536 Mn\n0.336914 0.673829 0.058973 Mn\n0.338215 0.676431 0.558642 Mn\n0.837314 0.176376 0.056980 Mn\n0.838550 0.178748 0.560536 Mn\n0.837877 0.675755 0.058133 Mn\n0.839358 0.678717 0.559237 Mn\n0.161267 0.322534 0.308672 Mn\n0.162831 0.325660 0.808684 Mn\n0.161362 0.822510 0.308993 Mn\n0.164670 0.825970 0.808943 Mn\n0.661280 0.322558 0.308864 Mn\n0.662812 0.325622 0.808037 Mn\n0.661148 0.822510 0.308993 Mn\n0.661301 0.825970 0.808943 Mn\n0.097190 0.415614 0.375000 O\n0.099007 0.416614 0.875000 O\n0.097884 0.914844 0.375000 O\n0.098616 0.914834 0.875000 O\n0.597787 0.414929 0.375000 O\n0.590530 0.402082 0.875000 O\n0.597499 0.914616 0.375000 O\n0.601914 0.925152 0.875000 O\n0.429030 0.347385 0.121975 O\n0.429030 0.347385 0.628025 O\n0.422525 0.845051 0.125856 O\n0.422525 0.845051 0.624144 O\n0.918355 0.347385 0.121975 O\n0.918355 0.347385 0.628025 O\n0.923992 0.847983 0.124843 O\n0.923992 0.847983 0.625157 O\n0.318424 0.415614 0.375000 O\n0.317607 0.416614 0.875000 O\n0.317117 0.914616 0.375000 O\n0.323238 0.925152 0.875000 O\n0.817142 0.414929 0.375000 O\n0.811552 0.402082 0.875000 O\n0.816960 0.914844 0.375000 O\n0.816218 0.914834 0.875000 O\n0.403145 0.084739 0.122714 O\n0.403145 0.084739 0.627286 O\n0.401271 0.583342 0.125335 O\n0.401271 0.583342 0.624665 O\n0.901865 0.085918 0.122588 O\n0.901865 0.085918 0.627413 O\n0.902217 0.585690 0.125367 O\n0.902217 0.585690 0.624633 O\n0.076296 0.152592 0.375000 O\n0.077454 0.154907 0.875000 O\n0.076066 0.652729 0.375000 O\n0.079567 0.655265 0.875000 O\n0.576298 0.152596 0.375000 O\n0.576663 0.652729 0.375000 O\n0.575697 0.655265 0.875000 O\n0.184053 0.085918 0.122588 O\n0.184053 0.085918 0.627413 O\n0.182071 0.583342 0.125335 O\n0.182071 0.583342 0.624665 O\n0.681594 0.084739 0.122714 O\n0.681594 0.084739 0.627286 O\n0.683472 0.585690 0.125367 O\n0.683472 0.585690 0.624633 O\n0.250995 0.251280 0.999253 O\n0.250516 0.249858 0.501395 O\n0.249615 0.749680 0.000727 O\n0.249946 0.750227 0.499996 O\n0.739045 0.232216 0.992920 O\n0.749600 0.249733 0.500548 O\n0.749785 0.751042 0.999919 O\n0.750661 0.751467 0.500146 O\n0.999342 0.249858 0.501395 O\n0.000285 0.251280 0.999253 O\n0.000805 0.751467 0.500146 O\n0.001257 0.751042 0.999919 O\n0.500133 0.249733 0.500548 O\n0.493171 0.232216 0.992920 O\n0.500281 0.750227 0.499996 O\n0.500066 0.749680 0.000727 O\n0.250516 0.249858 0.248605 O\n0.250995 0.251280 0.750747 O\n0.249946 0.750227 0.250004 O\n0.249615 0.749680 0.749273 O\n0.749600 0.249733 0.249452 O\n0.739045 0.232216 0.757080 O\n0.750661 0.751467 0.249854 O\n0.749785 0.751042 0.750081 O\n0.999342 0.249858 0.248605 O\n0.000285 0.251280 0.750747 O\n0.000805 0.751467 0.249854 O\n0.001257 0.751042 0.750081 O\n0.500133 0.249733 0.249452 O\n0.493171 0.232216 0.757080 O\n0.500281 0.750227 0.250004 O\n0.500066 0.749680 0.749273 O\n",
"nsites": 143,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 4.779995801380489,
"density_atomic": 0.07065747857449912,
"volume": 2023.8480467318839,
"volume_molar": 8.523005464524799,
"formula_full": "Sr32 Mn32 O79",
"formula_reduced": "Sr32Mn32O79",
"formula_anonymous": "A32B32C79",
"energy": -1078.12144036,
"energy_per_atom": -7.5393107717482515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -970.47244036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0124687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.233000Z",
"spacegroup": 38
}
]
}