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_theoretical&page=10227",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10225",
"results": [
{
"id": "mp-1215815",
"created_at": "2022-09-04T14:42:58.425168Z",
"structure_string": "Yb4 Gd4 S12\n1.0\n3.955780 0.000000 0.000000\n0.000000 10.070272 0.000000\n0.000000 0.000000 11.109511\nYb Gd S\n4 4 12\ndirect\n0.250000 0.181863 0.501516 Yb\n0.250000 0.318137 0.001516 Yb\n0.750000 0.818137 0.498484 Yb\n0.750000 0.681863 0.998484 Yb\n0.750000 0.504509 0.677746 Gd\n0.750000 0.995491 0.177746 Gd\n0.250000 0.495491 0.322254 Gd\n0.250000 0.004509 0.822254 Gd\n0.250000 0.309348 0.739010 S\n0.250000 0.190652 0.239010 S\n0.750000 0.690652 0.260990 S\n0.750000 0.809348 0.760990 S\n0.750000 0.051099 0.644295 S\n0.750000 0.448901 0.144295 S\n0.250000 0.948901 0.355705 S\n0.250000 0.551099 0.855705 S\n0.250000 0.634799 0.539478 S\n0.250000 0.865201 0.039478 S\n0.750000 0.365201 0.460522 S\n0.750000 0.134799 0.960522 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Gd",
"S"
],
"chemical_system": "Gd-S-Yb",
"density": 6.400952068192936,
"density_atomic": 0.0451920165609484,
"volume": 442.55604245999774,
"volume_molar": 13.325673909413219,
"formula_full": "Yb4 Gd4 S12",
"formula_reduced": "YbGdS3",
"formula_anonymous": "ABC3",
"energy": -153.56754062,
"energy_per_atom": -7.678377030999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.53154062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.6210099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.385000Z",
"spacegroup": 62
},
{
"id": "mp-759793",
"created_at": "2022-09-04T14:42:58.429324Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.648610 0.000000 0.000000\n0.000000 8.709205 0.000000\n0.000000 0.000000 12.007163\nLi Ti P O\n4 8 12 48\ndirect\n0.534079 0.271202 0.817106 Li\n0.465921 0.728798 0.317106 Li\n0.034079 0.228798 0.317106 Li\n0.965921 0.771202 0.817106 Li\n0.505110 0.048386 0.379446 Ti\n0.498469 0.471696 0.616208 Ti\n0.501531 0.528304 0.116208 Ti\n0.494890 0.951614 0.879446 Ti\n0.998469 0.028304 0.116208 Ti\n0.005110 0.451614 0.879446 Ti\n0.994890 0.548386 0.379446 Ti\n0.001531 0.971696 0.616208 Ti\n0.712088 0.753487 0.501686 P\n0.646876 0.604663 0.855561 P\n0.641326 0.894308 0.144214 P\n0.353124 0.395337 0.355561 P\n0.358674 0.105692 0.644214 P\n0.287912 0.246513 0.001686 P\n0.212088 0.746513 0.001686 P\n0.146876 0.895337 0.355561 P\n0.141326 0.605692 0.644214 P\n0.853124 0.104663 0.855561 P\n0.858674 0.394308 0.144214 P\n0.787912 0.253487 0.501686 P\n0.686872 0.353966 0.575697 O\n0.687736 0.150186 0.424390 O\n0.681243 0.408903 0.154218 O\n0.675862 0.098391 0.844433 O\n0.588546 0.931613 0.025050 O\n0.593273 0.564527 0.974464 O\n0.589524 0.729419 0.176158 O\n0.596408 0.770044 0.826664 O\n0.603069 0.844503 0.423863 O\n0.609543 0.650663 0.576564 O\n0.567500 0.007898 0.227847 O\n0.571831 0.484736 0.777038 O\n0.428169 0.515264 0.277038 O\n0.432500 0.992102 0.727847 O\n0.390457 0.349337 0.076564 O\n0.396931 0.155497 0.923863 O\n0.410476 0.270581 0.676158 O\n0.403592 0.229956 0.326664 O\n0.406727 0.435473 0.474464 O\n0.411454 0.068387 0.525050 O\n0.318757 0.591097 0.654218 O\n0.324138 0.901609 0.344433 O\n0.313128 0.646034 0.075697 O\n0.312264 0.849814 0.924390 O\n0.187736 0.349814 0.924390 O\n0.186872 0.146034 0.075697 O\n0.175862 0.401609 0.344433 O\n0.181243 0.091097 0.654218 O\n0.093273 0.935473 0.474464 O\n0.088546 0.568387 0.525050 O\n0.096408 0.729956 0.326664 O\n0.089524 0.770581 0.676158 O\n0.109543 0.849337 0.076564 O\n0.103069 0.655497 0.923863 O\n0.071831 0.015264 0.277038 O\n0.067500 0.492102 0.727847 O\n0.932500 0.507898 0.227847 O\n0.928169 0.984736 0.777038 O\n0.896931 0.344503 0.423863 O\n0.890457 0.150663 0.576564 O\n0.910476 0.229419 0.176158 O\n0.903592 0.270044 0.826664 O\n0.911454 0.431613 0.025050 O\n0.906727 0.064527 0.974464 O\n0.824138 0.598391 0.844433 O\n0.818757 0.908903 0.154218 O\n0.812264 0.650186 0.424390 O\n0.813128 0.853966 0.575697 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.846527574015162,
"density_atomic": 0.07960993391066817,
"volume": 904.4097446531306,
"volume_molar": 7.564559426412235,
"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -590.67384096,
"energy_per_atom": -8.203803346666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.69784096,
"band_gap": 2.6006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.160000Z",
"spacegroup": 33
},
{
"id": "mp-1179963",
"created_at": "2022-09-04T14:43:04.245808Z",
"structure_string": "Na1 Cr1 O2\n1.0\n2.203914 -3.817291 0.000000\n2.203914 3.817291 0.000000\n0.000000 0.000000 7.700424\nNa Cr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.277029 O\n0.000000 0.000000 0.722971 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 1.371122000137483,
"density_atomic": 0.030872048275267187,
"volume": 129.5670427933529,
"volume_molar": 19.50677423896287,
"formula_full": "Na1 Cr1 O2",
"formula_reduced": "NaCrO2",
"formula_anonymous": "ABC2",
"energy": -25.43603707,
"energy_per_atom": -6.3590092675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.06303707,
"band_gap": 0.7054,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.793000Z",
"spacegroup": 191
},
{
"id": "mp-780856",
"created_at": "2022-09-04T14:43:05.632576Z",
"structure_string": "Co6 O7 F5\n1.0\n3.054471 -3.483820 0.000000\n3.054471 3.483820 0.000000\n0.000000 0.000000 8.748895\nCo O F\n6 7 5\ndirect\n0.991391 0.008609 0.657601 Co\n0.991391 0.008609 0.342399 Co\n0.999801 0.000199 0.000000 Co\n0.536655 0.463345 0.500000 Co\n0.493421 0.506579 0.831159 Co\n0.493421 0.506579 0.168841 Co\n0.819877 0.180123 0.500000 O\n0.308582 0.303092 0.338119 O\n0.308582 0.303092 0.661881 O\n0.308928 0.314265 0.000000 O\n0.685735 0.691072 0.000000 O\n0.696908 0.691418 0.661881 O\n0.696908 0.691418 0.338119 O\n0.811634 0.188366 0.818682 F\n0.811634 0.188366 0.181318 F\n0.176099 0.823901 0.500000 F\n0.184516 0.815484 0.820312 F\n0.184516 0.815484 0.179688 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.999392042790355,
"density_atomic": 0.09667130712114187,
"volume": 186.1979581743281,
"volume_molar": 6.229501740835536,
"formula_full": "Co6 O7 F5",
"formula_reduced": "Co6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -113.91823034,
"energy_per_atom": -6.328790574444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.97123034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9915135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.745000Z",
"spacegroup": 38
},
{
"id": "mp-1185541",
"created_at": "2022-09-04T14:42:58.448556Z",
"structure_string": "Cs1 Na3\n1.0\n0.000000 4.731122 4.731122\n4.731122 0.000000 4.731122\n4.731122 4.731122 0.000000\nCs Na\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Na"
],
"chemical_system": "Cs-Na",
"density": 1.5827367371963954,
"density_atomic": 0.0188858942702684,
"volume": 211.79828409275285,
"volume_molar": 31.886976988325667,
"formula_full": "Cs1 Na3",
"formula_reduced": "CsNa3",
"formula_anonymous": "AB3",
"energy": -4.53316365,
"energy_per_atom": -1.1332909125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.53316365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.656000Z",
"spacegroup": 225
},
{
"id": "mp-1178731",
"created_at": "2022-09-04T14:42:58.521711Z",
"structure_string": "Y2 B12 H6 O24\n1.0\n7.298902 -4.263919 0.000000\n7.298902 4.263919 0.000000\n4.807980 0.000000 6.952576\nY B H O\n2 12 6 24\ndirect\n0.534357 0.534357 0.534357 Y\n0.034357 0.034357 0.034357 Y\n0.634841 0.411494 0.156541 B\n0.411494 0.156541 0.634841 B\n0.156541 0.634841 0.411494 B\n0.134841 0.656541 0.911494 B\n0.656541 0.911494 0.134841 B\n0.911494 0.134841 0.656541 B\n0.447274 0.746002 0.161511 B\n0.746002 0.161511 0.447274 B\n0.161511 0.447274 0.746002 B\n0.947274 0.661511 0.246002 B\n0.661511 0.246002 0.947274 B\n0.246002 0.947274 0.661511 B\n0.532663 0.884195 0.532098 H\n0.884195 0.532098 0.532663 H\n0.532098 0.532663 0.884195 H\n0.032663 0.032098 0.384195 H\n0.032098 0.384195 0.032663 H\n0.384195 0.032663 0.032098 H\n0.197303 0.592344 0.762298 O\n0.592344 0.762298 0.197303 O\n0.762298 0.197303 0.592344 O\n0.697303 0.262298 0.092344 O\n0.262298 0.092344 0.697303 O\n0.092344 0.697303 0.262298 O\n0.432768 0.841040 0.551718 O\n0.841040 0.551718 0.432768 O\n0.551718 0.432768 0.841040 O\n0.932768 0.051718 0.341040 O\n0.051718 0.341040 0.932768 O\n0.341040 0.932768 0.051718 O\n0.318622 0.674217 0.363610 O\n0.674217 0.363610 0.318622 O\n0.363610 0.318622 0.674217 O\n0.818622 0.863610 0.174217 O\n0.863610 0.174217 0.818622 O\n0.174217 0.818622 0.863610 O\n0.537016 0.597427 0.069557 O\n0.597427 0.069557 0.537016 O\n0.069557 0.537016 0.597427 O\n0.037016 0.569557 0.097427 O\n0.569557 0.097427 0.037016 O\n0.097427 0.037016 0.569557 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Y",
"density": 2.6766956547733627,
"density_atomic": 0.10167412822634705,
"volume": 432.75512431291423,
"volume_molar": 5.9229824391446995,
"formula_full": "Y2 B12 H6 O24",
"formula_reduced": "YB6(HO4)3",
"formula_anonymous": "AB3C6D12",
"energy": -350.9216925,
"energy_per_atom": -7.975493011363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.4336925,
"band_gap": 6.151999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.079000Z",
"spacegroup": 161
},
{
"id": "mp-1220319",
"created_at": "2022-09-04T14:42:58.839763Z",
"structure_string": "Nd10 Si18 Au2\n1.0\n4.171342 0.000000 0.000000\n0.000000 4.240536 0.000000\n2.085671 2.120268 35.489047\nNd Si Au\n10 18 2\ndirect\n0.950667 0.450667 0.098666 Nd\n0.349711 0.849711 0.300579 Nd\n0.751071 0.251071 0.497858 Nd\n0.149339 0.649339 0.701322 Nd\n0.547810 0.047810 0.904381 Nd\n0.000113 0.000113 0.999775 Nd\n0.400629 0.400629 0.198741 Nd\n0.800078 0.800078 0.399844 Nd\n0.202372 0.202372 0.595256 Nd\n0.601559 0.601559 0.796881 Nd\n0.467479 0.967479 0.065043 Si\n0.866830 0.366830 0.266339 Si\n0.267310 0.767310 0.465380 Si\n0.666938 0.166938 0.666124 Si\n0.066012 0.566012 0.867976 Si\n0.917297 0.917297 0.165407 Si\n0.316316 0.316316 0.367368 Si\n0.717837 0.717837 0.564325 Si\n0.116784 0.116784 0.766432 Si\n0.516280 0.516280 0.967439 Si\n0.434204 0.934204 0.131591 Si\n0.833112 0.333112 0.333777 Si\n0.234172 0.734172 0.531657 Si\n0.633929 0.133929 0.732141 Si\n0.033065 0.533065 0.933871 Si\n0.483368 0.483368 0.033264 Si\n0.883508 0.883508 0.232984 Si\n0.283148 0.283148 0.433703 Si\n0.683719 0.683719 0.632561 Au\n0.082542 0.082542 0.834915 Au\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Au"
],
"chemical_system": "Au-Nd-Si",
"density": 6.194768710802121,
"density_atomic": 0.04778926649906989,
"volume": 627.7560255205817,
"volume_molar": 12.601450495410317,
"formula_full": "Nd10 Si18 Au2",
"formula_reduced": "Nd5Si9Au",
"formula_anonymous": "AB5C9",
"energy": -171.98689887,
"energy_per_atom": -5.732896629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.26489887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1266161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.893000Z",
"spacegroup": 44
},
{
"id": "mp-1213201",
"created_at": "2022-09-04T14:42:58.846807Z",
"structure_string": "Er10 Sb2 Pt4\n1.0\n-3.840046 3.840046 6.815747\n3.840046 -3.840046 6.815747\n3.840046 3.840046 -6.815747\nEr Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.798388 0.298388 0.820494 Er\n0.201612 0.701612 0.179506 Er\n0.477893 0.977893 0.179506 Er\n0.298388 0.477893 0.500000 Er\n0.022107 0.201612 0.500000 Er\n0.522107 0.022107 0.820494 Er\n0.701612 0.522107 0.500000 Er\n0.977893 0.798388 0.500000 Er\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.135348 0.635348 0.770696 Pt\n0.864652 0.364652 0.229304 Pt\n0.635348 0.864652 0.500000 Pt\n0.364652 0.135348 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Sb",
"Pt"
],
"chemical_system": "Er-Pt-Sb",
"density": 11.137674432275567,
"density_atomic": 0.0397991389812489,
"volume": 402.01874737888915,
"volume_molar": 15.131334280465946,
"formula_full": "Er10 Sb2 Pt4",
"formula_reduced": "Er5SbPt2",
"formula_anonymous": "AB2C5",
"energy": -94.31532637,
"energy_per_atom": -5.894707898125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.31532637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.262000Z",
"spacegroup": 140
},
{
"id": "mp-1101651",
"created_at": "2022-09-04T14:42:58.850991Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.607023 0.000000 0.000000\n0.061442 8.590143 0.000000\n0.066544 0.392526 9.974373\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.746712 0.084685 0.876731 Na\n0.002638 0.251292 0.124132 Na\n0.738714 0.087723 0.376540 Li\n0.981199 0.269860 0.610889 Li\n0.522933 0.271376 0.614935 Li\n0.517302 0.272565 0.115844 Li\n0.478403 0.729013 0.888071 Li\n0.022835 0.727695 0.887956 Li\n0.486123 0.734167 0.385852 Li\n0.012898 0.734873 0.384464 Li\n0.250606 0.906476 0.625165 Li\n0.260958 0.906006 0.127447 Li\n0.254546 0.353603 0.884416 Fe\n0.250246 0.347785 0.392806 Fe\n0.748504 0.656106 0.613213 Fe\n0.749995 0.647770 0.111996 Fe\n0.750536 0.417955 0.849587 P\n0.744383 0.410807 0.356036 P\n0.249523 0.593258 0.644836 P\n0.253999 0.590916 0.145459 P\n0.251562 0.041762 0.864003 C\n0.253167 0.040842 0.364996 C\n0.750072 0.961169 0.627542 C\n0.741143 0.944885 0.145994 C\n0.753699 0.109984 0.644084 O\n0.722665 0.092958 0.164704 O\n0.248767 0.081520 0.988088 O\n0.250101 0.083381 0.488214 O\n0.257684 0.150241 0.768837 O\n0.259705 0.147585 0.268460 O\n0.940243 0.324588 0.895308 O\n0.568426 0.322737 0.906658 O\n0.934732 0.312039 0.396493 O\n0.564578 0.311758 0.412366 O\n0.742669 0.426308 0.692367 O\n0.250154 0.423613 0.595470 O\n0.730109 0.425668 0.199527 O\n0.269826 0.425600 0.089141 O\n0.749250 0.587549 0.898883 O\n0.249724 0.582329 0.802021 O\n0.748668 0.576870 0.410249 O\n0.246855 0.574713 0.302150 O\n0.432717 0.690779 0.592791 O\n0.064303 0.689799 0.593655 O\n0.433257 0.696282 0.098034 O\n0.065772 0.682381 0.092315 O\n0.748550 0.863344 0.730789 O\n0.752685 0.846588 0.247839 O\n0.747724 0.906761 0.508411 O\n0.748953 0.890322 0.026627 O\n0.248974 0.896597 0.832473 O\n0.250214 0.895121 0.335136 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.812132264725179,
"density_atomic": 0.0918568453694383,
"volume": 566.0982563777541,
"volume_molar": 6.556006507495005,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.23396605,
"energy_per_atom": -7.177576270192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.97396605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.888000Z",
"spacegroup": 1
},
{
"id": "mp-1325139",
"created_at": "2022-09-04T14:43:05.636372Z",
"structure_string": "Li6 Ti6 Fe2 P12 O48\n1.0\n8.686556 0.000000 0.000000\n-4.338925 7.530599 0.000000\n-0.026146 -4.942355 14.217083\nLi Ti Fe P O\n6 6 2 12 48\ndirect\n0.640035 0.291584 0.411883 Li\n0.634921 0.355336 0.179016 Li\n0.970930 0.912652 0.055813 Li\n0.399421 0.674474 0.803526 Li\n0.744858 0.950993 0.642995 Li\n0.964162 0.410658 0.563526 Li\n0.141928 0.350311 0.067497 Ti\n0.361121 0.899181 0.178351 Ti\n0.147694 0.852038 0.567519 Ti\n0.357507 0.388066 0.684963 Ti\n0.641379 0.611924 0.322178 Ti\n0.859533 0.644962 0.926747 Ti\n0.868057 0.148214 0.425059 Fe\n0.643584 0.103059 0.821389 Fe\n0.044415 0.019268 0.230840 P\n0.465024 0.884716 0.375929 P\n0.248742 0.271216 0.486320 P\n0.756539 0.228577 0.016614 P\n0.045915 0.518238 0.731002 P\n0.536526 0.624377 0.125147 P\n0.463809 0.371254 0.876037 P\n0.961444 0.476914 0.263800 P\n0.251068 0.772615 0.981780 P\n0.751116 0.721515 0.520002 P\n0.538480 0.121596 0.626094 P\n0.962337 0.976172 0.767729 P\n0.990681 0.374651 0.184037 O\n0.199880 0.574768 0.004381 O\n0.371573 0.469148 0.102561 O\n0.125583 0.673577 0.238535 O\n0.310261 0.876034 0.060053 O\n0.056558 0.102604 0.136184 O\n0.504679 0.779963 0.146737 O\n0.229391 0.025736 0.219021 O\n0.278449 0.793223 0.458300 O\n0.014786 0.891192 0.683051 O\n0.434823 0.941312 0.289295 O\n0.211306 0.078254 0.498149 O\n0.073860 0.275844 0.484631 O\n0.594096 0.140657 0.113459 O\n0.380472 0.975467 0.594854 O\n0.122577 0.174619 0.753938 O\n0.419455 0.374667 0.394539 O\n0.927003 0.223826 0.026096 O\n0.298848 0.359075 0.570641 O\n0.075991 0.617479 0.635560 O\n0.558219 0.543343 0.210710 O\n0.486201 0.260553 0.663262 O\n0.233608 0.533810 0.727407 O\n0.728089 0.703313 0.044405 O\n0.282822 0.295511 0.961894 O\n0.766682 0.460923 0.275984 O\n0.525040 0.742823 0.356138 O\n0.439340 0.463674 0.796870 O\n0.935361 0.388827 0.360202 O\n0.710365 0.625201 0.436217 O\n0.077342 0.778640 0.977568 O\n0.588124 0.620837 0.614211 O\n0.877474 0.819476 0.250622 O\n0.621674 0.052709 0.397761 O\n0.408246 0.851728 0.885055 O\n0.925798 0.727229 0.529761 O\n0.782763 0.914072 0.507958 O\n0.569632 0.029274 0.700962 O\n0.008935 0.114878 0.311920 O\n0.724566 0.227658 0.540428 O\n0.777115 0.961814 0.768854 O\n0.499033 0.221767 0.846487 O\n0.936806 0.876825 0.860606 O\n0.704730 0.132228 0.936470 O\n0.886392 0.324536 0.738246 O\n0.632948 0.522899 0.900442 O\n0.803213 0.426198 0.002702 O\n0.000462 0.607745 0.814984 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8214473828295357,
"density_atomic": 0.07956903202427605,
"volume": 930.0100568952885,
"volume_molar": 7.568447933566264,
"formula_full": "Li6 Ti6 Fe2 P12 O48",
"formula_reduced": "Li3Ti3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -475.76952774,
"energy_per_atom": -6.429317942432433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.28152774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.392308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.236000Z",
"spacegroup": 1
},
{
"id": "mp-1183067",
"created_at": "2022-09-04T14:42:58.865340Z",
"structure_string": "Ac2 Zn1 Hg1\n1.0\n0.000000 3.987525 3.987525\n3.987525 0.000000 3.987525\n3.987525 3.987525 0.000000\nAc Zn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Zn",
"Hg"
],
"chemical_system": "Ac-Hg-Zn",
"density": 9.428459465946883,
"density_atomic": 0.0315442160744714,
"volume": 126.80613113214068,
"volume_molar": 19.091109272719233,
"formula_full": "Ac2 Zn1 Hg1",
"formula_reduced": "Ac2ZnHg",
"formula_anonymous": "ABC2",
"energy": -11.17438134,
"energy_per_atom": -2.793595335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.17438134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1478432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.222000Z",
"spacegroup": 225
},
{
"id": "mp-1306705",
"created_at": "2022-09-04T14:42:58.866501Z",
"structure_string": "Ta4 Mn4 O16\n1.0\n4.689034 -0.041860 4.937777\n4.918582 -5.938929 -0.264957\n4.748143 -0.288335 -5.190628\nTa Mn O\n4 4 16\ndirect\n0.700827 0.332607 0.453736 Ta\n0.201019 0.332638 0.953761 Ta\n0.798983 0.667360 0.046241 Ta\n0.299173 0.667389 0.546265 Ta\n0.704679 0.844168 0.451815 Mn\n0.295319 0.155834 0.548180 Mn\n0.204659 0.844354 0.951724 Mn\n0.795341 0.155642 0.048279 Mn\n0.462977 0.885532 0.877743 O\n0.962983 0.885646 0.377607 O\n0.037014 0.114356 0.622390 O\n0.537028 0.114466 0.122258 O\n0.916776 0.866858 0.983306 O\n0.416962 0.866847 0.483219 O\n0.583038 0.133155 0.516781 O\n0.083227 0.133143 0.016693 O\n0.367676 0.619921 0.289044 O\n0.867707 0.619980 0.788954 O\n0.132291 0.380020 0.211048 O\n0.632324 0.380081 0.710954 O\n0.773627 0.604757 0.339863 O\n0.273584 0.604755 0.839893 O\n0.726415 0.395245 0.160108 O\n0.226372 0.395243 0.660138 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.232377943744925,
"density_atomic": 0.08714262916938056,
"volume": 275.4105565641221,
"volume_molar": 6.910671410079522,
"formula_full": "Ta4 Mn4 O16",
"formula_reduced": "TaMnO4",
"formula_anonymous": "ABC4",
"energy": -229.96648995,
"energy_per_atom": -9.58193708125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.30248995,
"band_gap": 1.2455000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.592000Z",
"spacegroup": 2
}
]
}