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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=3",
"results": [
{
"id": "mp-1078239",
"created_at": "2022-09-04T14:45:35.928916Z",
"structure_string": "W2 Br8\n1.0\n3.443114 6.794835 0.000000\n-3.443114 6.794835 0.000000\n0.000000 5.914113 6.988757\nW Br\n2 8\ndirect\n0.699473 0.300527 0.000000 W\n0.300527 0.699473 0.000000 W\n0.760261 0.286546 0.711089 Br\n0.713454 0.239739 0.288911 Br\n0.239739 0.713454 0.288911 Br\n0.286546 0.760261 0.711089 Br\n0.702444 0.702444 0.828628 Br\n0.297556 0.297556 0.171372 Br\n0.832995 0.832995 0.141737 Br\n0.167005 0.167005 0.858263 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 5.113053780580444,
"density_atomic": 0.030580159528088336,
"volume": 327.0094124530269,
"volume_molar": 19.692967116370248,
"formula_full": "W2 Br8",
"formula_reduced": "WBr4",
"formula_anonymous": "AB4",
"energy": -47.99511693,
"energy_per_atom": -4.799511693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.72311693,
"band_gap": 0.1962999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.687000Z",
"spacegroup": 12
},
{
"id": "mp-1103015",
"created_at": "2022-09-04T14:45:35.794045Z",
"structure_string": "Tm3 Fe9\n1.0\n-2.530261 -4.382540 0.000000\n2.530261 -4.382540 0.000000\n0.000000 -2.921693 8.012862\nTm Fe\n3 9\ndirect\n0.141908 0.141908 0.574275 Tm\n0.858092 0.858092 0.425725 Tm\n0.000000 0.000000 0.000000 Tm\n0.082174 0.581732 0.754361 Fe\n0.581732 0.581732 0.754361 Fe\n0.581732 0.082174 0.754361 Fe\n0.917826 0.418268 0.245639 Fe\n0.418268 0.418268 0.245639 Fe\n0.418268 0.917826 0.245639 Fe\n0.332693 0.332693 0.001921 Fe\n0.667307 0.667307 0.998079 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 9.432065576273075,
"density_atomic": 0.06752621029127304,
"volume": 177.70877335242457,
"volume_molar": 8.91822706179365,
"formula_full": "Tm3 Fe9",
"formula_reduced": "TmFe3",
"formula_anonymous": "AB3",
"energy": -91.02840682,
"energy_per_atom": -7.585700568333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.02840682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1462388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.420000Z",
"spacegroup": 166
},
{
"id": "mp-772883",
"created_at": "2022-09-04T14:45:35.802567Z",
"structure_string": "Ba6 Sr11 I34\n1.0\n11.953844 0.000000 0.000000\n4.998158 14.644449 0.000000\n5.295159 0.643001 14.650699\nBa Sr I\n6 11 34\ndirect\n0.333851 0.339003 0.004446 Ba\n0.254270 0.669756 0.317755 Ba\n0.415866 0.037482 0.790155 Ba\n0.584134 0.962518 0.209845 Ba\n0.745730 0.330244 0.682245 Ba\n0.666149 0.660997 0.995554 Ba\n0.000000 0.000000 0.500000 Sr\n0.190367 0.999464 0.178901 Sr\n0.109985 0.745181 0.018562 Sr\n0.260045 0.270037 0.373322 Sr\n0.186649 0.490244 0.704543 Sr\n0.323174 0.753746 0.687354 Sr\n0.676826 0.246254 0.312646 Sr\n0.813351 0.509756 0.295457 Sr\n0.739955 0.729963 0.626678 Sr\n0.890015 0.254819 0.981438 Sr\n0.809633 0.000536 0.821099 Sr\n0.169175 0.119615 0.991774 I\n0.117783 0.405097 0.230639 I\n0.074544 0.172265 0.530546 I\n0.341515 0.146242 0.189286 I\n0.058040 0.839309 0.204501 I\n0.083243 0.381180 0.903145 I\n0.167226 0.393794 0.548298 I\n0.360808 0.617057 0.072141 I\n0.438884 0.399130 0.272318 I\n0.043989 0.871145 0.677954 I\n0.511417 0.103036 0.398336 I\n0.177993 0.629897 0.844133 I\n0.284660 0.893608 0.357422 I\n0.306660 0.629117 0.536171 I\n0.465516 0.875316 0.074918 I\n0.756354 0.118218 0.134009 I\n0.434195 0.353069 0.759850 I\n0.565805 0.646931 0.240150 I\n0.243646 0.881782 0.865991 I\n0.534484 0.124684 0.925082 I\n0.693340 0.370883 0.463829 I\n0.715340 0.106392 0.642578 I\n0.822007 0.370103 0.155867 I\n0.488583 0.896964 0.601665 I\n0.956011 0.128855 0.322046 I\n0.561116 0.600870 0.727682 I\n0.639192 0.382943 0.927859 I\n0.832774 0.606206 0.451702 I\n0.916757 0.618820 0.096855 I\n0.941960 0.160691 0.795499 I\n0.658485 0.853758 0.810714 I\n0.925456 0.827735 0.469454 I\n0.882217 0.594903 0.769361 I\n0.830825 0.880385 0.008226 I\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.9511210757586035,
"density_atomic": 0.019885257100992475,
"volume": 2564.7141367588647,
"volume_molar": 30.284450079850533,
"formula_full": "Ba6 Sr11 I34",
"formula_reduced": "Ba6Sr11I34",
"formula_anonymous": "A6B11C34",
"energy": -179.5338684,
"energy_per_atom": -3.5202719294117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.6478684,
"band_gap": 3.3618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0944839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.966000Z",
"spacegroup": 2
},
{
"id": "mp-20913",
"created_at": "2022-09-04T14:45:35.836653Z",
"structure_string": "U2 Ge2 S2\n1.0\n3.815463 0.000000 0.000000\n0.000000 3.815463 0.000000\n0.000000 0.000000 8.166654\nU Ge S\n2 2 2\ndirect\n0.000000 0.500000 0.699285 U\n0.500000 0.000000 0.300715 U\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.358617 S\n0.500000 0.000000 0.641383 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Ge",
"S"
],
"chemical_system": "Ge-S-U",
"density": 9.574090311720195,
"density_atomic": 0.05046759411059397,
"volume": 118.88817182074669,
"volume_molar": 11.932688423393367,
"formula_full": "U2 Ge2 S2",
"formula_reduced": "UGeS",
"formula_anonymous": "ABC",
"energy": -46.94646542,
"energy_per_atom": -7.824410903333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.94046542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9532494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.094000Z",
"spacegroup": 129
},
{
"id": "mp-9747",
"created_at": "2022-09-04T14:45:35.918204Z",
"structure_string": "B8 Pb2 O14\n1.0\n4.291690 0.000000 0.000000\n0.000000 4.503427 0.000000\n0.000000 0.000000 10.973021\nB Pb O\n8 2 14\ndirect\n0.996013 0.176045 0.248469 B\n0.496013 0.823955 0.251531 B\n0.024103 0.674188 0.377863 B\n0.524103 0.325812 0.122137 B\n0.524103 0.325812 0.877863 B\n0.024103 0.674188 0.622137 B\n0.496013 0.823955 0.748469 B\n0.996013 0.176045 0.751531 B\n0.534396 0.194940 0.500000 Pb\n0.034396 0.805060 0.000000 Pb\n0.452927 0.638388 0.145261 O\n0.354403 0.733445 0.363082 O\n0.854403 0.266555 0.136918 O\n0.854403 0.266555 0.863082 O\n0.849676 0.873290 0.718296 O\n0.349676 0.126710 0.781704 O\n0.349676 0.126710 0.218296 O\n0.849676 0.873290 0.281704 O\n0.952927 0.361612 0.645261 O\n0.452927 0.638388 0.854739 O\n0.917160 0.760715 0.500000 O\n0.417160 0.239285 0.000000 O\n0.354403 0.733445 0.636918 O\n0.952927 0.361612 0.354739 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 5.675672051995764,
"density_atomic": 0.11316537317323862,
"volume": 212.07900727071103,
"volume_molar": 5.321540141772022,
"formula_full": "B8 Pb2 O14",
"formula_reduced": "B4PbO7",
"formula_anonymous": "AB4C7",
"energy": -193.66803617,
"energy_per_atom": -8.069501507083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.05003617,
"band_gap": 4.208499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.269000Z",
"spacegroup": 31
},
{
"id": "mp-540822",
"created_at": "2022-09-04T14:45:35.938629Z",
"structure_string": "Cs6 Zr4 I18\n1.0\n4.301395 -7.450235 0.000000\n4.301395 7.450235 0.000000\n0.000000 0.000000 20.543290\nCs Zr I\n6 4 18\ndirect\n0.333333 0.666667 0.067382 Cs\n0.666667 0.333333 0.567382 Cs\n0.666667 0.333333 0.932618 Cs\n0.333333 0.666667 0.432618 Cs\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.171921 Zr\n0.333333 0.666667 0.671921 Zr\n0.333333 0.666667 0.828079 Zr\n0.666667 0.333333 0.328079 Zr\n0.827543 0.655085 0.091499 I\n0.172457 0.827543 0.591499 I\n0.655085 0.827543 0.591499 I\n0.344915 0.172457 0.091499 I\n0.827543 0.172457 0.091499 I\n0.172457 0.344915 0.908501 I\n0.172457 0.827543 0.908501 I\n0.172457 0.344915 0.591499 I\n0.655085 0.827543 0.908501 I\n0.344915 0.172457 0.408501 I\n0.827543 0.655085 0.408501 I\n0.827543 0.172457 0.408501 I\n0.499867 0.999734 0.250000 I\n0.500133 0.499867 0.750000 I\n0.999734 0.499867 0.750000 I\n0.000266 0.500133 0.250000 I\n0.499867 0.500133 0.250000 I\n0.500133 0.000266 0.750000 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Zr",
"I"
],
"chemical_system": "Cs-I-Zr",
"density": 4.346721812608023,
"density_atomic": 0.02126565388201618,
"volume": 1316.6771243125932,
"volume_molar": 28.31862492172305,
"formula_full": "Cs6 Zr4 I18",
"formula_reduced": "Cs3Zr2I9",
"formula_anonymous": "A2B3C9",
"energy": -108.02744848,
"energy_per_atom": -3.8581231600000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.20544848,
"band_gap": 0.3698999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0398564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.870000Z",
"spacegroup": 194
},
{
"id": "mp-1097152",
"created_at": "2022-09-04T14:45:35.961207Z",
"structure_string": "Mn2 Al1 Mo1\n1.0\n-5.223346 5.367287 7.420261\n5.223346 -5.367287 7.420261\n5.223346 5.367287 -7.420261\nMn Al Mo\n2 1 1\ndirect\n0.769125 0.000000 0.769125 Mn\n0.230875 0.000000 0.230875 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Mo"
],
"chemical_system": "Al-Mn-Mo",
"density": 0.4645632628790621,
"density_atomic": 0.004807034124486623,
"volume": 832.1139181484774,
"volume_molar": 125.27767858613123,
"formula_full": "Mn2 Al1 Mo1",
"formula_reduced": "Mn2AlMo",
"formula_anonymous": "ABC2",
"energy": -19.94838863,
"energy_per_atom": -4.9870971575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.94838863,
"band_gap": 0.4478,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9997688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.147000Z",
"spacegroup": 71
},
{
"id": "mp-1025319",
"created_at": "2022-09-04T14:45:35.982795Z",
"structure_string": "Nd2 Pd1 O4\n1.0\n-1.989007 1.989007 6.444291\n1.989007 -1.989007 6.444291\n1.989007 1.989007 -6.444291\nNd Pd O\n2 1 4\ndirect\n0.362804 0.362804 0.000000 Nd\n0.637196 0.637196 0.000000 Nd\n0.000000 0.000000 0.000000 Pd\n0.191352 0.191352 0.000000 O\n0.808648 0.808648 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nd",
"Pd",
"O"
],
"chemical_system": "Nd-O-Pd",
"density": 7.472413762160968,
"density_atomic": 0.06864205584764113,
"volume": 101.97829761301583,
"volume_molar": 8.773252324153619,
"formula_full": "Nd2 Pd1 O4",
"formula_reduced": "Nd2PdO4",
"formula_anonymous": "AB2C4",
"energy": -52.50440077,
"energy_per_atom": -7.500628681428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.75640077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.874000Z",
"spacegroup": 139
},
{
"id": "mp-624191",
"created_at": "2022-09-04T14:45:35.991282Z",
"structure_string": "Cu4 Bi4 Pb4 S12\n1.0\n4.065143 0.000000 0.000000\n0.000000 11.335372 0.000000\n0.000000 0.000000 11.850565\nCu Bi Pb S\n4 4 4 12\ndirect\n0.750000 0.792440 0.766228 Cu\n0.750000 0.707560 0.266228 Cu\n0.250000 0.292440 0.733772 Cu\n0.250000 0.207560 0.233772 Cu\n0.750000 0.317399 0.982965 Bi\n0.250000 0.817399 0.517035 Bi\n0.250000 0.682601 0.017035 Bi\n0.750000 0.182601 0.482965 Bi\n0.250000 0.010631 0.832509 Pb\n0.750000 0.510631 0.667491 Pb\n0.750000 0.989369 0.167491 Pb\n0.250000 0.489369 0.332509 Pb\n0.250000 0.443185 0.878367 S\n0.750000 0.201162 0.784983 S\n0.250000 0.056815 0.378367 S\n0.750000 0.943185 0.621633 S\n0.250000 0.355708 0.547190 S\n0.250000 0.798838 0.215017 S\n0.750000 0.298838 0.284983 S\n0.250000 0.701162 0.715017 S\n0.750000 0.556815 0.121633 S\n0.750000 0.855708 0.952810 S\n0.250000 0.144292 0.047190 S\n0.750000 0.644292 0.452810 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 7.005217819124041,
"density_atomic": 0.04395017213370149,
"volume": 546.0729465857206,
"volume_molar": 13.702200623196545,
"formula_full": "Cu4 Bi4 Pb4 S12",
"formula_reduced": "CuBiPbS3",
"formula_anonymous": "ABCD3",
"energy": -110.92916613,
"energy_per_atom": -4.62204858875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.89316613,
"band_gap": 0.6137000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.093000Z",
"spacegroup": 62
},
{
"id": "mp-1221621",
"created_at": "2022-09-04T14:45:36.120422Z",
"structure_string": "Mn1 Al1 Ir1\n1.0\n0.000000 2.956977 2.956977\n2.956977 0.000000 2.956977\n2.956977 2.956977 0.000000\nMn Al Ir\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Mn",
"density": 8.803234250501909,
"density_atomic": 0.058015951525226726,
"volume": 51.7099163442235,
"volume_molar": 10.380146497091285,
"formula_full": "Mn1 Al1 Ir1",
"formula_reduced": "MnAlIr",
"formula_anonymous": "ABC",
"energy": -22.37310837,
"energy_per_atom": -7.45770279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.37310837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.983836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.292000Z",
"spacegroup": 216
},
{
"id": "mp-1273576",
"created_at": "2022-09-04T14:45:35.836368Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.344620 0.000580 3.086958\n1.782295 5.038826 3.086648\n0.000986 0.000317 6.172209\nCa Ni O\n2 4 8\ndirect\n0.875067 0.875030 0.875018 Ca\n0.124931 0.124969 0.124985 Ca\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500001 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.500000 0.500000 0.499999 Ni\n0.730297 0.730315 0.730313 O\n0.269606 0.269611 0.691018 O\n0.269621 0.691003 0.269616 O\n0.691034 0.269600 0.269592 O\n0.730380 0.308997 0.730383 O\n0.308966 0.730400 0.730408 O\n0.269704 0.269686 0.269686 O\n0.730394 0.730389 0.308982 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.425457010869222,
"density_atomic": 0.08423780984580342,
"volume": 166.19615378921742,
"volume_molar": 7.148975942066247,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.83536224,
"energy_per_atom": -6.345383017142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17536224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.483000Z",
"spacegroup": 227
},
{
"id": "mp-559452",
"created_at": "2022-09-04T14:45:35.682433Z",
"structure_string": "Na40 Li8 P16 O64\n1.0\n10.263710 0.000000 0.000000\n0.000000 10.276902 0.000000\n0.000000 0.000000 14.920998\nNa Li P O\n40 8 16 64\ndirect\n0.722412 0.503166 0.997759 Na\n0.722412 0.503166 0.502241 Na\n0.243030 0.757578 0.395118 Na\n0.222412 0.996834 0.497759 Na\n0.777588 0.003166 0.997759 Na\n0.725071 0.753686 0.136760 Na\n0.984260 0.509623 0.112740 Na\n0.984260 0.509623 0.387260 Na\n0.277588 0.496834 0.002241 Na\n0.274929 0.246314 0.863240 Na\n0.066236 0.267713 0.250000 Na\n0.515740 0.009623 0.387260 Na\n0.016788 0.786189 0.250000 Na\n0.566236 0.232287 0.750000 Na\n0.274929 0.246314 0.636760 Na\n0.933764 0.732287 0.750000 Na\n0.225071 0.746314 0.863240 Na\n0.774929 0.253686 0.363240 Na\n0.484260 0.990377 0.887260 Na\n0.015740 0.490377 0.612740 Na\n0.483212 0.286189 0.250000 Na\n0.433764 0.767713 0.250000 Na\n0.756970 0.242422 0.604882 Na\n0.756970 0.242422 0.895118 Na\n0.516788 0.713811 0.750000 Na\n0.256970 0.257578 0.395118 Na\n0.774929 0.253686 0.136760 Na\n0.983212 0.213811 0.750000 Na\n0.222412 0.996834 0.002241 Na\n0.777588 0.003166 0.502241 Na\n0.515740 0.009623 0.112740 Na\n0.743030 0.742422 0.604882 Na\n0.743030 0.742422 0.895118 Na\n0.256970 0.257578 0.104882 Na\n0.015740 0.490377 0.887260 Na\n0.277588 0.496834 0.497759 Na\n0.225071 0.746314 0.636760 Na\n0.725071 0.753686 0.363240 Na\n0.484260 0.990377 0.612740 Na\n0.243030 0.757578 0.104882 Na\n0.995734 0.010005 0.360155 Li\n0.995734 0.010005 0.139845 Li\n0.504266 0.510005 0.360155 Li\n0.495734 0.489995 0.860155 Li\n0.504266 0.510005 0.139845 Li\n0.495734 0.489995 0.639845 Li\n0.004266 0.989995 0.860155 Li\n0.004266 0.989995 0.639845 Li\n0.747746 0.979592 0.750000 P\n0.247746 0.520408 0.250000 P\n0.505268 0.251187 0.500755 P\n0.494732 0.748813 0.499245 P\n0.494732 0.748813 0.000755 P\n0.274962 0.997177 0.750000 P\n0.752254 0.479592 0.750000 P\n0.505268 0.251187 0.999245 P\n0.005268 0.248813 0.000755 P\n0.994732 0.751187 0.500755 P\n0.725038 0.002823 0.250000 P\n0.994732 0.751187 0.999245 P\n0.225038 0.497177 0.750000 P\n0.005268 0.248813 0.499245 P\n0.252254 0.020408 0.250000 P\n0.774962 0.502823 0.250000 P\n0.869608 0.680402 0.468332 O\n0.394430 0.147682 0.511009 O\n0.124496 0.611782 0.750000 O\n0.605570 0.852318 0.011009 O\n0.534564 0.318201 0.907442 O\n0.041114 0.856065 0.431684 O\n0.190499 0.007044 0.837071 O\n0.541114 0.643935 0.568316 O\n0.894430 0.352318 0.011009 O\n0.784044 0.330325 0.750000 O\n0.188351 0.454801 0.333901 O\n0.958886 0.143935 0.568316 O\n0.399717 0.502527 0.250000 O\n0.351429 0.865665 0.750000 O\n0.875504 0.388218 0.250000 O\n0.394430 0.147682 0.988991 O\n0.648571 0.134335 0.250000 O\n0.190499 0.007044 0.662929 O\n0.309501 0.507044 0.662929 O\n0.369608 0.819598 0.968332 O\n0.605570 0.852318 0.488991 O\n0.965436 0.818201 0.907442 O\n0.105570 0.647682 0.988991 O\n0.458886 0.356065 0.068316 O\n0.311649 0.954801 0.333901 O\n0.630392 0.180402 0.468332 O\n0.690499 0.492956 0.337071 O\n0.541114 0.643935 0.931684 O\n0.130392 0.319598 0.531668 O\n0.690499 0.492956 0.162929 O\n0.811649 0.545199 0.666099 O\n0.688351 0.045199 0.833901 O\n0.465436 0.681799 0.092558 O\n0.600283 0.497473 0.750000 O\n0.965436 0.818201 0.592558 O\n0.458886 0.356065 0.431684 O\n0.309501 0.507044 0.837071 O\n0.465436 0.681799 0.407442 O\n0.284044 0.169675 0.250000 O\n0.369608 0.819598 0.531668 O\n0.869608 0.680402 0.031668 O\n0.105570 0.647682 0.511009 O\n0.958886 0.143935 0.931684 O\n0.851429 0.634335 0.250000 O\n0.534564 0.318201 0.592558 O\n0.630392 0.180402 0.031668 O\n0.100283 0.002527 0.250000 O\n0.375504 0.111782 0.750000 O\n0.715956 0.830325 0.750000 O\n0.188351 0.454801 0.166099 O\n0.148571 0.365665 0.750000 O\n0.811649 0.545199 0.833901 O\n0.809501 0.992956 0.162929 O\n0.688351 0.045199 0.666099 O\n0.624496 0.888218 0.250000 O\n0.034564 0.181799 0.092558 O\n0.894430 0.352318 0.488991 O\n0.034564 0.181799 0.407442 O\n0.809501 0.992956 0.337071 O\n0.130392 0.319598 0.968332 O\n0.215956 0.669675 0.250000 O\n0.311649 0.954801 0.166099 O\n0.899717 0.997473 0.750000 O\n0.041114 0.856065 0.068316 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Na",
"Li",
"P",
"O"
],
"chemical_system": "Li-Na-O-P",
"density": 2.632061902840293,
"density_atomic": 0.08132901449304326,
"volume": 1573.854064233729,
"volume_molar": 7.404664617588749,
"formula_full": "Na40 Li8 P16 O64",
"formula_reduced": "Na5Li(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -800.33622424,
"energy_per_atom": -6.252626751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -756.36822424,
"band_gap": 4.876,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.082000Z",
"spacegroup": 62
}
]
}