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_stable&page=1708",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1706",
"results": [
{
"id": "mp-1019784",
"created_at": "2022-09-04T14:48:16.481625Z",
"structure_string": "K8 S4 N8 O20\n1.0\n7.217281 0.000000 0.000000\n0.000000 8.240908 0.000000\n0.000000 0.000000 10.114946\nK S N O\n8 4 8 20\ndirect\n0.553537 0.488360 0.810294 K\n0.946463 0.011640 0.310294 K\n0.446463 0.988360 0.189706 K\n0.053537 0.511640 0.689706 K\n0.446463 0.511640 0.189706 K\n0.053537 0.988360 0.689706 K\n0.553537 0.011640 0.810294 K\n0.946463 0.488360 0.310294 K\n0.355697 0.250000 0.503074 S\n0.144303 0.250000 0.003074 S\n0.644303 0.750000 0.496926 S\n0.855697 0.750000 0.996926 S\n0.598135 0.250000 0.464511 N\n0.901865 0.250000 0.964511 N\n0.401865 0.750000 0.535489 N\n0.098135 0.750000 0.035489 N\n0.714195 0.250000 0.563529 N\n0.785805 0.250000 0.063529 N\n0.285805 0.750000 0.436471 N\n0.214195 0.750000 0.936471 N\n0.344070 0.250000 0.647785 O\n0.155930 0.250000 0.147785 O\n0.655930 0.750000 0.352215 O\n0.844070 0.750000 0.852215 O\n0.289344 0.398844 0.441146 O\n0.210656 0.101156 0.941146 O\n0.710656 0.898844 0.558854 O\n0.789344 0.601156 0.058854 O\n0.710656 0.601156 0.558854 O\n0.789344 0.898844 0.058854 O\n0.289344 0.101156 0.441146 O\n0.210656 0.398844 0.941146 O\n0.639531 0.250000 0.338871 O\n0.860469 0.250000 0.838871 O\n0.360469 0.750000 0.661129 O\n0.139531 0.750000 0.161129 O\n0.886741 0.250000 0.527550 O\n0.613259 0.250000 0.027550 O\n0.113259 0.750000 0.472450 O\n0.386741 0.750000 0.972450 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"S",
"N",
"O"
],
"chemical_system": "K-N-O-S",
"density": 2.4098769496374763,
"density_atomic": 0.06648868480616646,
"volume": 601.6061246603305,
"volume_molar": 9.057391911956543,
"formula_full": "K8 S4 N8 O20",
"formula_reduced": "K2SN2O5",
"formula_anonymous": "AB2C2D5",
"energy": -247.92865169000004,
"energy_per_atom": -6.198216292250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.18865169,
"band_gap": 3.0452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:08.499000Z",
"spacegroup": 62
},
{
"id": "mp-1112142",
"created_at": "2022-09-04T14:48:16.485800Z",
"structure_string": "Cs2 Na1 Sb1 Br6\n1.0\n0.000000 5.776707 5.776707\n5.776707 0.000000 5.776707\n5.776707 5.776707 0.000000\nCs Na Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.755790 0.244210 0.244210 Br\n0.244210 0.244210 0.755790 Br\n0.244210 0.755790 0.755790 Br\n0.244210 0.755790 0.244210 Br\n0.755790 0.244210 0.755790 Br\n0.755790 0.755790 0.244210 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Sb",
"Br"
],
"chemical_system": "Br-Cs-Na-Sb",
"density": 3.8331923121378653,
"density_atomic": 0.025937551926522247,
"volume": 385.54139682606575,
"volume_molar": 23.217845604935853,
"formula_full": "Cs2 Na1 Sb1 Br6",
"formula_reduced": "Cs2NaSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.49431953,
"energy_per_atom": -3.349431953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.29031953,
"band_gap": 2.556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.715000Z",
"spacegroup": 225
},
{
"id": "mp-570943",
"created_at": "2022-09-04T14:48:16.487777Z",
"structure_string": "La2 Fe10 H14\n1.0\n2.818574 -4.881914 0.000000\n2.818574 4.881914 0.000000\n0.000000 0.000000 8.295883\nLa Fe H\n2 10 14\ndirect\n0.000000 0.000000 0.022163 La\n0.000000 0.000000 0.522163 La\n0.976470 0.488235 0.771983 Fe\n0.333333 0.666667 0.513404 Fe\n0.666667 0.333333 0.489323 Fe\n0.511765 0.488235 0.771983 Fe\n0.666667 0.333333 0.013404 Fe\n0.488235 0.976470 0.271983 Fe\n0.023530 0.511765 0.271983 Fe\n0.333333 0.666667 0.989323 Fe\n0.511765 0.023530 0.771983 Fe\n0.488235 0.511765 0.271983 Fe\n0.859553 0.719107 0.772947 H\n0.859553 0.140447 0.772947 H\n0.140447 0.859553 0.272947 H\n0.333333 0.666667 0.768885 H\n0.006119 0.503060 0.062812 H\n0.719107 0.859553 0.272947 H\n0.503060 0.006119 0.562812 H\n0.993881 0.496940 0.562812 H\n0.140447 0.280893 0.272947 H\n0.666667 0.333333 0.268885 H\n0.496940 0.503060 0.062812 H\n0.496940 0.993881 0.062812 H\n0.503060 0.496940 0.562812 H\n0.280893 0.140447 0.772947 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Fe",
"H"
],
"chemical_system": "Fe-H-La",
"density": 6.185088529864536,
"density_atomic": 0.11388359490771371,
"volume": 228.30329531719877,
"volume_molar": 5.287979155276999,
"formula_full": "La2 Fe10 H14",
"formula_reduced": "LaFe5H7",
"formula_anonymous": "AB5C7",
"energy": -146.73509179,
"energy_per_atom": -5.643657376538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.22909179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6432286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.002000Z",
"spacegroup": 186
},
{
"id": "mp-1043769",
"created_at": "2022-09-04T14:48:16.489895Z",
"structure_string": "Ca2 Ti2 Sb2 P6 O24\n1.0\n9.023861 -0.136731 -0.095353\n4.649202 7.735223 -0.095353\n4.649202 2.583688 7.291593\nCa Ti Sb P O\n2 2 2 6 24\ndirect\n0.997108 0.997108 0.997108 Ca\n0.497108 0.497108 0.497108 Ca\n0.150679 0.150679 0.150679 Ti\n0.650679 0.650679 0.650679 Ti\n0.349010 0.349010 0.349010 Sb\n0.849010 0.849010 0.849010 Sb\n0.039547 0.442588 0.767369 P\n0.442588 0.767369 0.039547 P\n0.767369 0.039547 0.442588 P\n0.267369 0.942588 0.539547 P\n0.539547 0.267369 0.942588 P\n0.942588 0.539547 0.267369 P\n0.086390 0.514779 0.326890 O\n0.326890 0.086390 0.514779 O\n0.045053 0.261430 0.930738 O\n0.514779 0.326890 0.086390 O\n0.014779 0.586390 0.826890 O\n0.222002 0.421453 0.610241 O\n0.261430 0.930738 0.045053 O\n0.421453 0.610241 0.222002 O\n0.211000 0.003638 0.370081 O\n0.610241 0.222002 0.421453 O\n0.110241 0.921454 0.722002 O\n0.370081 0.211000 0.003638 O\n0.586390 0.826890 0.014779 O\n0.930738 0.045053 0.261430 O\n0.430738 0.761430 0.545053 O\n0.826890 0.014779 0.586390 O\n0.545053 0.430738 0.761430 O\n0.722002 0.110241 0.921454 O\n0.761430 0.545053 0.430738 O\n0.003638 0.370081 0.211000 O\n0.503638 0.711000 0.870081 O\n0.921454 0.722002 0.110241 O\n0.711000 0.870081 0.503638 O\n0.870081 0.503638 0.711000 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Sb",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sb-Ti",
"density": 3.1701505145399946,
"density_atomic": 0.0694756181405801,
"volume": 518.1673940224033,
"volume_molar": 8.667991622348042,
"formula_full": "Ca2 Ti2 Sb2 P6 O24",
"formula_reduced": "CaTiSb(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -280.19983405,
"energy_per_atom": -7.783328723611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.71183405,
"band_gap": 0.1698000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.145000Z",
"spacegroup": 161
},
{
"id": "mp-689577",
"created_at": "2022-09-04T14:48:16.503225Z",
"structure_string": "Na1\n1.0\n7.046241 0.000000 0.000000\n0.000000 7.046241 0.000000\n0.000000 0.000000 7.046241\nNa\n1\ndirect\n0.500000 0.500000 0.500000 Na\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 0.10912172706669088,
"density_atomic": 0.0028584297327798594,
"volume": 349.8424287055982,
"volume_molar": 210.68003494853767,
"formula_full": "Na1",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -0.23878791,
"energy_per_atom": -0.23878791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.23878791,
"band_gap": 1.1572999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.306000Z",
"spacegroup": 221
},
{
"id": "mp-1185362",
"created_at": "2022-09-04T14:48:16.510788Z",
"structure_string": "Li1 Gd2 In1\n1.0\n0.000000 3.749474 3.749474\n3.749474 0.000000 3.749474\n3.749474 3.749474 0.000000\nLi Gd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Gd",
"In"
],
"chemical_system": "Gd-In-Li",
"density": 6.871514418066923,
"density_atomic": 0.0379418896336983,
"volume": 105.42437497491895,
"volume_molar": 15.872010640849584,
"formula_full": "Li1 Gd2 In1",
"formula_reduced": "LiGd2In",
"formula_anonymous": "ABC2",
"energy": -33.93656625,
"energy_per_atom": -8.4841415625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.93656625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8328339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.272000Z",
"spacegroup": 225
},
{
"id": "mp-1369676",
"created_at": "2022-09-04T14:48:16.511534Z",
"structure_string": "Y6 Ag6 O18\n1.0\n3.256884 -5.641088 0.000000\n3.256884 5.641088 0.000000\n0.000000 0.000000 11.653724\nY Ag O\n6 6 18\ndirect\n0.666667 0.333333 0.232988 Y\n0.333333 0.666667 0.732988 Y\n0.666667 0.333333 0.732988 Y\n0.333333 0.666667 0.232988 Y\n0.000000 0.000000 0.772953 Y\n0.000000 0.000000 0.272953 Y\n0.667316 0.000000 0.501169 Ag\n0.667316 0.667316 0.001169 Ag\n0.000000 0.332684 0.001169 Ag\n0.000000 0.667316 0.501169 Ag\n0.332684 0.332684 0.501169 Ag\n0.332684 0.000000 0.001169 Ag\n0.666667 0.333333 0.027508 O\n0.333333 0.666667 0.527508 O\n0.666667 0.333333 0.527508 O\n0.333333 0.666667 0.027508 O\n0.000000 0.000000 0.971735 O\n0.000000 0.000000 0.471735 O\n0.356580 0.000000 0.827762 O\n0.356580 0.356580 0.327762 O\n0.000000 0.643420 0.327762 O\n0.000000 0.356580 0.827762 O\n0.643420 0.643420 0.827762 O\n0.643420 0.000000 0.327762 O\n0.310378 0.000000 0.174175 O\n0.310378 0.310378 0.674175 O\n0.000000 0.689622 0.674175 O\n0.000000 0.310378 0.174175 O\n0.689622 0.689622 0.174175 O\n0.689622 0.000000 0.674175 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Y",
"Ag",
"O"
],
"chemical_system": "Ag-O-Y",
"density": 5.69511684182237,
"density_atomic": 0.07005858564022924,
"volume": 428.213040926326,
"volume_molar": 8.595864025753254,
"formula_full": "Y6 Ag6 O18",
"formula_reduced": "YAgO3",
"formula_anonymous": "ABC3",
"energy": -209.78846761000003,
"energy_per_atom": -6.992948920333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.42246761,
"band_gap": 0.0009999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.285000Z",
"spacegroup": 185
},
{
"id": "mp-761602",
"created_at": "2022-09-04T14:48:16.517151Z",
"structure_string": "Li3 Fe1 Co2 O6\n1.0\n1.421277 6.296530 0.000000\n-1.421277 6.296530 0.000000\n0.000000 1.395729 5.584320\nLi Fe Co O\n3 1 2 6\ndirect\n0.669630 0.669630 0.663076 Li\n0.000000 0.000000 0.000000 Li\n0.330370 0.330370 0.336924 Li\n0.000000 0.000000 0.500000 Fe\n0.667518 0.667518 0.164693 Co\n0.332482 0.332482 0.835307 Co\n0.161264 0.161264 0.396720 O\n0.491637 0.491637 0.737008 O\n0.825335 0.825335 0.066595 O\n0.508363 0.508363 0.262992 O\n0.838736 0.838736 0.603280 O\n0.174665 0.174665 0.933405 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.826818459952679,
"density_atomic": 0.1200607214079306,
"volume": 99.9494244185621,
"volume_molar": 5.01591252274635,
"formula_full": "Li3 Fe1 Co2 O6",
"formula_reduced": "Li3Fe(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -79.49732066,
"energy_per_atom": -6.624776721666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.84332066,
"band_gap": 0.2848999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.986000Z",
"spacegroup": 12
},
{
"id": "mp-15671",
"created_at": "2022-09-04T14:48:16.522912Z",
"structure_string": "Re6 B2\n1.0\n1.455842 -4.705123 0.000000\n1.455842 4.705123 0.000000\n0.000000 0.000000 7.368135\nRe B\n6 2\ndirect\n0.133089 0.866911 0.434569 Re\n0.866911 0.133089 0.565431 Re\n0.576551 0.423449 0.750000 Re\n0.423449 0.576551 0.250000 Re\n0.133089 0.866911 0.065431 Re\n0.866911 0.133089 0.934569 Re\n0.744825 0.255175 0.250000 B\n0.255175 0.744825 0.750000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"B"
],
"chemical_system": "B-Re",
"density": 18.734761417562055,
"density_atomic": 0.07925327020649713,
"volume": 100.9422069165818,
"volume_molar": 7.598602233458765,
"formula_full": "Re6 B2",
"formula_reduced": "Re3B",
"formula_anonymous": "AB3",
"energy": -89.65311164,
"energy_per_atom": -11.206638955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65311164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.359000Z",
"spacegroup": 63
},
{
"id": "mp-1193103",
"created_at": "2022-09-04T14:48:16.525403Z",
"structure_string": "Cu4 Se4 O20\n1.0\n6.224675 0.000000 0.000000\n0.000000 7.962212 0.000000\n-6.080101 0.000000 8.817968\nCu Se O\n4 4 20\ndirect\n0.175968 0.144528 0.030243 Cu\n0.175968 0.355472 0.530243 Cu\n0.824032 0.855472 0.969757 Cu\n0.824032 0.644528 0.469757 Cu\n0.219954 0.625046 0.335984 Se\n0.219954 0.874954 0.835984 Se\n0.780046 0.374954 0.664016 Se\n0.780046 0.125046 0.164016 Se\n0.067471 0.801562 0.245851 O\n0.067471 0.698438 0.745851 O\n0.932529 0.198438 0.754149 O\n0.932529 0.301562 0.254149 O\n0.867432 0.095634 0.025932 O\n0.867432 0.404366 0.525932 O\n0.132568 0.904366 0.974068 O\n0.132568 0.595634 0.474068 O\n0.538098 0.692454 0.479059 O\n0.538098 0.807546 0.979059 O\n0.461902 0.307546 0.520941 O\n0.461902 0.192454 0.020941 O\n0.615445 0.973356 0.381773 O\n0.615445 0.526644 0.881773 O\n0.384555 0.026644 0.618227 O\n0.384555 0.473356 0.118227 O\n0.232997 0.371811 0.121484 O\n0.232997 0.128189 0.621484 O\n0.767003 0.628189 0.878516 O\n0.767003 0.871811 0.378516 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 3.381629498631944,
"density_atomic": 0.0640676943330075,
"volume": 437.03773471951644,
"volume_molar": 9.399652699687383,
"formula_full": "Cu4 Se4 O20",
"formula_reduced": "CuSeO5",
"formula_anonymous": "ABC5",
"energy": -143.66270342,
"energy_per_atom": -5.130810836428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.44270342,
"band_gap": 0.2415,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9842072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.486000Z",
"spacegroup": 14
},
{
"id": "mp-1103022",
"created_at": "2022-09-04T14:48:16.612051Z",
"structure_string": "Tm4 Ga4 Pd4\n1.0\n4.439529 0.000000 0.000000\n0.000000 6.821827 0.000000\n0.000000 0.000000 7.647327\nTm Ga Pd\n4 4 4\ndirect\n0.250000 0.984023 0.302594 Tm\n0.250000 0.484023 0.197406 Tm\n0.750000 0.015977 0.697406 Tm\n0.750000 0.515977 0.802594 Tm\n0.250000 0.326102 0.573147 Ga\n0.250000 0.826102 0.926853 Ga\n0.750000 0.673898 0.426853 Ga\n0.750000 0.173898 0.073147 Ga\n0.250000 0.224410 0.900655 Pd\n0.250000 0.724410 0.599345 Pd\n0.750000 0.775590 0.099345 Pd\n0.750000 0.275590 0.400655 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Tm",
"density": 9.89641974177969,
"density_atomic": 0.05181243298475359,
"volume": 231.60464214315394,
"volume_molar": 11.62296463046251,
"formula_full": "Tm4 Ga4 Pd4",
"formula_reduced": "TmGaPd",
"formula_anonymous": "ABC",
"energy": -61.53199126,
"energy_per_atom": -5.127665938333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.53199126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:40.089000Z",
"spacegroup": 62
},
{
"id": "mp-760911",
"created_at": "2022-09-04T14:48:16.493559Z",
"structure_string": "Na4 V4 P4 O20\n1.0\n0.000000 6.487828 -0.000004\n-0.000034 -0.000005 7.835412\n7.449181 0.000000 -0.000036\nNa V P O\n4 4 4 20\ndirect\n0.999983 0.499998 0.000015 Na\n0.500019 0.499999 0.000015 Na\n0.999967 0.000009 0.499987 Na\n0.500030 0.000011 0.499986 Na\n0.249999 0.712960 0.331222 V\n0.250001 0.787065 0.831237 V\n0.750000 0.213043 0.168515 V\n0.750001 0.286956 0.668548 V\n0.250000 0.105684 0.124227 P\n0.750000 0.605701 0.375818 P\n0.250000 0.394315 0.624260 P\n0.750001 0.894278 0.875781 P\n0.750000 0.991581 0.056432 O\n0.249999 0.491634 0.443618 O\n0.750000 0.508391 0.556447 O\n0.250001 0.008351 0.943639 O\n0.250000 0.679414 0.103794 O\n0.750000 0.179562 0.395944 O\n0.250000 0.820579 0.603914 O\n0.750000 0.320445 0.895953 O\n0.750000 0.477407 0.215779 O\n0.249999 0.977346 0.284234 O\n0.749999 0.022621 0.715761 O\n0.250000 0.522664 0.784230 O\n0.059007 0.225016 0.135853 O\n0.440994 0.225015 0.135854 O\n0.558936 0.724979 0.364323 O\n0.941063 0.724979 0.364324 O\n0.059000 0.274992 0.635891 O\n0.441000 0.274992 0.635890 O\n0.558960 0.775006 0.864256 O\n0.941042 0.775006 0.864255 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 3.243254871293068,
"density_atomic": 0.08450458754627978,
"volume": 378.6776662565791,
"volume_molar": 7.126406902704442,
"formula_full": "Na4 V4 P4 O20",
"formula_reduced": "NaVPO5",
"formula_anonymous": "ABCD5",
"energy": -245.58991058,
"energy_per_atom": -7.674684705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.04991058,
"band_gap": 1.4314999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.429000Z",
"spacegroup": 62
}
]
}