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=12148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12146",
"results": [
{
"id": "mp-560163",
"created_at": "2022-09-04T14:43:09.667010Z",
"structure_string": "Ca16 Si8 O28 F8\n1.0\n10.625343 0.000000 0.000000\n0.000000 7.595675 0.000000\n0.000000 3.681448 10.416454\nCa Si O F\n16 8 28 8\ndirect\n0.866348 0.663241 0.416414 Ca\n0.633652 0.663241 0.916414 Ca\n0.902670 0.968911 0.801069 Ca\n0.362889 0.831491 0.072440 Ca\n0.637111 0.168509 0.927560 Ca\n0.402670 0.031089 0.698931 Ca\n0.912853 0.470925 0.815235 Ca\n0.597330 0.968911 0.301069 Ca\n0.097330 0.031089 0.198931 Ca\n0.133652 0.336759 0.583586 Ca\n0.087147 0.529075 0.184765 Ca\n0.412853 0.529075 0.684765 Ca\n0.862889 0.168509 0.427560 Ca\n0.587147 0.470925 0.315235 Ca\n0.366348 0.336759 0.083586 Ca\n0.137111 0.831491 0.572440 Ca\n0.190652 0.726256 0.867756 Si\n0.690652 0.273744 0.632244 Si\n0.188810 0.152457 0.876755 Si\n0.811190 0.847543 0.123245 Si\n0.688810 0.847543 0.623245 Si\n0.809348 0.273744 0.132244 Si\n0.309348 0.726256 0.367756 Si\n0.311190 0.152457 0.376755 Si\n0.041309 0.197124 0.838923 O\n0.042398 0.714512 0.835798 O\n0.542398 0.285488 0.664202 O\n0.723752 0.271117 0.256350 O\n0.276938 0.278208 0.758141 O\n0.773502 0.064152 0.120884 O\n0.541309 0.802876 0.661077 O\n0.726498 0.064152 0.620884 O\n0.723062 0.721792 0.241859 O\n0.736133 0.410452 0.491203 O\n0.763867 0.410452 0.991203 O\n0.223752 0.728883 0.243650 O\n0.776938 0.721792 0.741859 O\n0.268240 0.140188 0.521693 O\n0.276248 0.728883 0.743650 O\n0.231760 0.140188 0.021693 O\n0.223062 0.278208 0.258141 O\n0.236133 0.589548 0.008797 O\n0.731760 0.859812 0.478307 O\n0.958691 0.802876 0.161077 O\n0.776248 0.271117 0.756350 O\n0.768240 0.859812 0.978307 O\n0.273502 0.935848 0.379116 O\n0.226498 0.935848 0.879116 O\n0.457602 0.714512 0.335798 O\n0.957602 0.285488 0.164202 O\n0.458691 0.197124 0.338923 O\n0.263867 0.589548 0.508797 O\n0.499913 0.424372 0.896364 F\n0.005180 0.070112 0.602371 F\n0.994820 0.929888 0.397629 F\n0.000087 0.424372 0.396364 F\n0.505180 0.929888 0.897629 F\n0.494820 0.070112 0.102371 F\n0.500087 0.575628 0.103636 F\n0.999913 0.575628 0.603636 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-O-Si",
"density": 2.89550905874691,
"density_atomic": 0.0713710387204707,
"volume": 840.6771300470194,
"volume_molar": 8.437793351426627,
"formula_full": "Ca16 Si8 O28 F8",
"formula_reduced": "Ca4Si2O7F2",
"formula_anonymous": "A2B2C4D7",
"energy": -447.14464126,
"energy_per_atom": -7.452410687666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.21264126,
"band_gap": 4.5612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.455000Z",
"spacegroup": 14
},
{
"id": "mp-6920",
"created_at": "2022-09-04T14:43:10.109401Z",
"structure_string": "K1 N1 O3\n1.0\n3.462864 -2.771030 0.000000\n3.462864 2.771030 0.000000\n1.245449 0.000000 4.256630\nK N O\n1 1 3\ndirect\n0.994618 0.994618 0.994618 K\n0.435893 0.435893 0.435893 N\n0.169988 0.566750 0.566750 O\n0.566750 0.566750 0.169988 O\n0.566750 0.169988 0.566750 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 2.0551401258445376,
"density_atomic": 0.061206485668291996,
"volume": 81.69068923671676,
"volume_molar": 9.83905658729851,
"formula_full": "K1 N1 O3",
"formula_reduced": "KNO3",
"formula_anonymous": "ABC3",
"energy": -31.41197067,
"energy_per_atom": -6.282394134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.35097067,
"band_gap": 2.9813,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.250000Z",
"spacegroup": 160
},
{
"id": "mp-770806",
"created_at": "2022-09-04T14:43:05.056040Z",
"structure_string": "Sm8 Ti4 O20\n1.0\n3.810472 0.000000 0.000000\n0.000000 10.679585 0.000000\n0.000000 0.000000 11.456012\nSm Ti O\n8 4 20\ndirect\n0.250000 0.109829 0.277189 Sm\n0.250000 0.136861 0.943573 Sm\n0.750000 0.363139 0.443573 Sm\n0.750000 0.390171 0.777189 Sm\n0.250000 0.609829 0.222811 Sm\n0.250000 0.636861 0.556427 Sm\n0.750000 0.863139 0.056427 Sm\n0.750000 0.890171 0.722811 Sm\n0.250000 0.179597 0.621470 Ti\n0.750000 0.320403 0.121470 Ti\n0.250000 0.679597 0.878530 Ti\n0.750000 0.820403 0.378530 Ti\n0.750000 0.007167 0.896422 O\n0.250000 0.016507 0.658175 O\n0.250000 0.224470 0.460376 O\n0.750000 0.236006 0.618346 O\n0.750000 0.236339 0.269284 O\n0.250000 0.263661 0.769284 O\n0.250000 0.263994 0.118346 O\n0.750000 0.275530 0.960376 O\n0.750000 0.483493 0.158175 O\n0.250000 0.492833 0.396422 O\n0.750000 0.507167 0.603578 O\n0.250000 0.516507 0.841825 O\n0.250000 0.724470 0.039624 O\n0.750000 0.736006 0.881654 O\n0.750000 0.736339 0.230716 O\n0.250000 0.763661 0.730716 O\n0.250000 0.763994 0.381654 O\n0.750000 0.775530 0.539624 O\n0.750000 0.983493 0.341825 O\n0.250000 0.992833 0.103578 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"Ti",
"O"
],
"chemical_system": "O-Sm-Ti",
"density": 6.106304135772718,
"density_atomic": 0.06864096287626496,
"volume": 466.19392647047397,
"volume_molar": 8.773392020819637,
"formula_full": "Sm8 Ti4 O20",
"formula_reduced": "Sm2TiO5",
"formula_anonymous": "AB2C5",
"energy": -290.63347269,
"energy_per_atom": -9.0822960215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.89347269,
"band_gap": 3.3088999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.852000Z",
"spacegroup": 62
},
{
"id": "mp-1197775",
"created_at": "2022-09-04T14:43:05.138285Z",
"structure_string": "Na6 P6 H10 N6 O14\n1.0\n6.181813 5.006758 0.000000\n-6.181813 5.006758 0.000000\n0.000000 1.912722 7.464850\nNa P H N O\n6 6 10 6 14\ndirect\n0.251402 0.503241 0.387967 Na\n0.496759 0.748598 0.612033 Na\n0.228589 0.771411 0.000000 Na\n0.531833 0.468167 0.000000 Na\n0.305468 0.137669 0.572276 Na\n0.862331 0.694532 0.427724 Na\n0.158544 0.390906 0.845434 P\n0.609094 0.841456 0.154566 P\n0.901309 0.391306 0.173108 P\n0.608694 0.098691 0.826892 P\n0.137372 0.144570 0.195431 P\n0.855430 0.862628 0.804569 P\n0.204240 0.842041 0.394250 H\n0.157959 0.795760 0.605750 H\n0.597801 0.428327 0.393822 H\n0.571673 0.402199 0.606178 H\n0.868216 0.400578 0.878721 H\n0.599422 0.131784 0.121279 H\n0.839966 0.095428 0.299181 H\n0.904572 0.160034 0.700819 H\n0.145123 0.101589 0.912287 H\n0.898411 0.854877 0.087713 H\n0.967960 0.425016 0.947609 N\n0.574984 0.032040 0.052391 N\n0.946629 0.200197 0.259102 N\n0.799803 0.053371 0.740898 N\n0.189661 0.206751 0.969271 N\n0.793249 0.810339 0.030729 N\n0.303875 0.544603 0.853647 O\n0.455397 0.696125 0.146353 O\n0.134433 0.342280 0.667634 O\n0.657720 0.865567 0.332366 O\n0.011702 0.537308 0.240898 O\n0.462692 0.988298 0.759102 O\n0.703350 0.363740 0.209725 O\n0.636260 0.296650 0.790275 O\n0.278175 0.244958 0.276137 O\n0.755042 0.721825 0.723863 O\n0.099207 0.944222 0.233224 O\n0.055778 0.900793 0.766776 O\n0.229765 0.770235 0.500000 O\n0.536109 0.463891 0.500000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P",
"density": 2.3066822718843967,
"density_atomic": 0.09089201792304492,
"volume": 462.0867812128445,
"volume_molar": 6.625599142378746,
"formula_full": "Na6 P6 H10 N6 O14",
"formula_reduced": "Na3P3H5N3O7",
"formula_anonymous": "A3B3C3D5E7",
"energy": -266.10415752,
"energy_per_atom": -6.335813274285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.32015752,
"band_gap": 4.7849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.475000Z",
"spacegroup": 5
},
{
"id": "mp-571531",
"created_at": "2022-09-04T14:43:05.142209Z",
"structure_string": "Cs6 Mo4 I18\n1.0\n4.222437 -7.313476 0.000000\n4.222437 7.313476 0.000000\n0.000000 0.000000 20.458734\nCs Mo I\n6 4 18\ndirect\n0.666667 0.333333 0.934222 Cs\n0.333333 0.666667 0.434222 Cs\n0.000000 0.000000 0.250000 Cs\n0.666667 0.333333 0.565778 Cs\n0.333333 0.666667 0.065778 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.676984 Mo\n0.666667 0.333333 0.176984 Mo\n0.666667 0.333333 0.323016 Mo\n0.333333 0.666667 0.823016 Mo\n0.177996 0.822004 0.904396 I\n0.822004 0.177996 0.095604 I\n0.177996 0.355993 0.595604 I\n0.822004 0.644007 0.095604 I\n0.644007 0.822004 0.904396 I\n0.495115 0.504885 0.750000 I\n0.355993 0.177996 0.095604 I\n0.822004 0.644007 0.404396 I\n0.495115 0.990231 0.750000 I\n0.355993 0.177996 0.404396 I\n0.644007 0.822004 0.595604 I\n0.990231 0.495115 0.250000 I\n0.177996 0.355993 0.904396 I\n0.504885 0.495115 0.250000 I\n0.504885 0.009769 0.250000 I\n0.822004 0.177996 0.404396 I\n0.009769 0.504885 0.750000 I\n0.177996 0.822004 0.595604 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"I"
],
"chemical_system": "Cs-I-Mo",
"density": 4.554239524106822,
"density_atomic": 0.022159617559096404,
"volume": 1263.5597128573254,
"volume_molar": 27.17619446247141,
"formula_full": "Cs6 Mo4 I18",
"formula_reduced": "Cs3Mo2I9",
"formula_anonymous": "A2B3C9",
"energy": -105.25902776,
"energy_per_atom": -3.7592509914285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.43702776,
"band_gap": 0.9283,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0101138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.189000Z",
"spacegroup": 194
},
{
"id": "mp-23930",
"created_at": "2022-09-04T14:43:08.838188Z",
"structure_string": "H16 C4 S4 N8\n1.0\n5.749801 0.000000 0.000000\n0.000000 7.924504 0.000000\n0.000000 0.000000 8.660053\nH C S N\n16 4 4 8\ndirect\n0.804831 0.093187 0.487107 H\n0.304831 0.406813 0.512893 H\n0.695169 0.593187 0.012893 H\n0.195169 0.906813 0.987107 H\n0.195169 0.906813 0.512893 H\n0.695169 0.593187 0.487107 H\n0.304831 0.406813 0.987107 H\n0.804831 0.093187 0.012893 H\n0.595372 0.205841 0.379023 H\n0.595372 0.205841 0.120977 H\n0.904628 0.705841 0.120977 H\n0.404628 0.794159 0.879023 H\n0.404628 0.794159 0.620977 H\n0.904628 0.705841 0.379023 H\n0.095372 0.294159 0.879023 H\n0.095372 0.294159 0.620977 H\n0.660089 0.581770 0.250000 C\n0.839911 0.081770 0.250000 C\n0.339911 0.418230 0.750000 C\n0.160089 0.918230 0.750000 C\n0.907586 0.034413 0.750000 S\n0.407586 0.465587 0.250000 S\n0.592414 0.534413 0.750000 S\n0.092414 0.965587 0.250000 S\n0.738380 0.129190 0.382308 N\n0.761620 0.629190 0.382308 N\n0.238380 0.370810 0.882308 N\n0.738380 0.129190 0.117692 N\n0.261620 0.870810 0.617692 N\n0.261620 0.870810 0.882308 N\n0.761620 0.629190 0.117692 N\n0.238380 0.370810 0.617692 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.2813486688656512,
"density_atomic": 0.0810969508144204,
"volume": 394.58943497429084,
"volume_molar": 7.425853499450146,
"formula_full": "H16 C4 S4 N8",
"formula_reduced": "H4CSN2",
"formula_anonymous": "ABC2D4",
"energy": -186.7905702,
"energy_per_atom": -5.83720531875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.8905702,
"band_gap": 3.6175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.344000Z",
"spacegroup": 62
},
{
"id": "mp-1196855",
"created_at": "2022-09-04T14:43:05.337292Z",
"structure_string": "La8 P12 H20 O40\n1.0\n-0.000118 -6.791008 -0.000049\n-10.353240 3.395340 2.062332\n0.002434 -0.000105 -14.317255\nLa P H O\n8 12 20 40\ndirect\n0.728191 0.224695 0.654782 La\n0.503406 0.775346 0.845228 La\n0.271805 0.775306 0.345218 La\n0.496588 0.224654 0.154774 La\n0.720380 0.435128 0.916113 La\n0.285331 0.564911 0.583874 La\n0.279625 0.564875 0.083890 La\n0.714664 0.435089 0.416124 La\n0.998570 0.734265 0.946443 P\n0.264312 0.265715 0.553572 P\n0.001428 0.265733 0.053559 P\n0.735685 0.734286 0.446428 P\n0.227162 0.437349 0.817546 P\n0.789797 0.562635 0.682463 P\n0.772840 0.562650 0.182456 P\n0.210201 0.437364 0.317535 P\n0.485813 0.121900 0.882959 P\n0.363835 0.878110 0.617048 P\n0.514185 0.878100 0.117042 P\n0.636163 0.121891 0.382952 P\n0.003666 0.821255 0.032842 H\n0.182404 0.178747 0.467156 H\n0.996338 0.178748 0.967158 H\n0.817598 0.821252 0.532845 H\n0.304386 0.346673 0.760611 H\n0.957666 0.653327 0.739384 H\n0.695617 0.653327 0.239389 H\n0.042331 0.346674 0.260614 H\n0.269294 0.073455 0.862336 H\n0.195747 0.926534 0.637716 H\n0.730705 0.926545 0.137663 H\n0.804250 0.073466 0.362285 H\n0.917725 0.007577 0.678168 H\n0.910133 0.992429 0.821821 H\n0.082279 0.992423 0.321832 H\n0.089867 0.007570 0.178178 H\n0.123061 0.126719 0.677499 H\n0.996314 0.873290 0.822488 H\n0.876940 0.873281 0.322500 H\n0.003684 0.126711 0.177511 H\n0.522579 0.215819 0.980587 O\n0.306666 0.784183 0.519425 O\n0.477420 0.784179 0.019412 O\n0.693333 0.215816 0.480577 O\n0.772908 0.680945 0.902636 O\n0.091987 0.319061 0.597379 O\n0.227095 0.319057 0.097365 O\n0.908011 0.680939 0.402619 O\n0.153363 0.806453 0.882429 O\n0.346885 0.193516 0.617573 O\n0.846641 0.193550 0.117569 O\n0.653114 0.806483 0.382427 O\n0.360672 0.476560 0.913814 O\n0.884118 0.523371 0.586206 O\n0.639336 0.523441 0.086186 O\n0.115876 0.476629 0.413792 O\n0.266553 0.555993 0.768865 O\n0.710457 0.444039 0.731184 O\n0.733449 0.444007 0.231136 O\n0.289543 0.555963 0.268816 O\n0.051089 0.616680 0.970672 O\n0.434411 0.383294 0.529325 O\n0.948914 0.383321 0.029326 O\n0.565590 0.616702 0.470674 O\n0.568399 0.008198 0.877558 O\n0.560005 0.991865 0.622393 O\n0.431601 0.991800 0.122441 O\n0.439993 0.008132 0.377608 O\n0.575293 0.209329 0.809919 O\n0.366035 0.790660 0.690059 O\n0.424708 0.790671 0.190081 O\n0.633965 0.209340 0.309944 O\n0.996261 0.369765 0.824884 O\n0.626540 0.630261 0.675087 O\n0.003745 0.630235 0.175117 O\n0.373460 0.369742 0.324913 O\n0.977116 0.101431 0.696926 O\n0.875633 0.898568 0.803095 O\n0.022885 0.898567 0.303074 O\n0.124366 0.101430 0.196904 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"P",
"H",
"O"
],
"chemical_system": "H-La-O-P",
"density": 3.5352988094018265,
"density_atomic": 0.07947525601408104,
"volume": 1006.6026083115227,
"volume_molar": 7.577378245793919,
"formula_full": "La8 P12 H20 O40",
"formula_reduced": "La2P3(HO2)5",
"formula_anonymous": "A2B3C5D10",
"energy": -570.20201656,
"energy_per_atom": -7.127525207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.14201656,
"band_gap": 4.496,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.492000Z",
"spacegroup": 15
},
{
"id": "mp-1062055",
"created_at": "2022-09-04T14:43:05.784293Z",
"structure_string": "Br3\n1.0\n4.594252 0.000000 0.000000\n0.000000 4.594252 0.000000\n0.000000 0.000000 4.594252\nBr\n3\ndirect\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Br"
],
"chemical_system": "Br",
"density": 4.104822986646732,
"density_atomic": 0.030936901568147854,
"volume": 96.97157271524414,
"volume_molar": 19.465882020325854,
"formula_full": "Br3",
"formula_reduced": "Br",
"formula_anonymous": "A",
"energy": -3.11029283,
"energy_per_atom": -1.0367642766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.11029283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.63101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.895000Z",
"spacegroup": 221
},
{
"id": "mp-20714",
"created_at": "2022-09-04T14:43:00.427897Z",
"structure_string": "Fe2 Sb4\n1.0\n3.276064 0.000000 0.000000\n0.000000 5.779162 0.000000\n0.000000 0.000000 6.519539\nFe Sb\n2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.196477 0.355184 Sb\n0.000000 0.803523 0.644816 Sb\n0.500000 0.303523 0.855184 Sb\n0.500000 0.696477 0.144816 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb",
"density": 8.054637194636882,
"density_atomic": 0.04860904812546307,
"volume": 123.43380978194872,
"volume_molar": 12.388929617499334,
"formula_full": "Fe2 Sb4",
"formula_reduced": "FeSb2",
"formula_anonymous": "AB2",
"energy": -34.39207018,
"energy_per_atom": -5.7320116966666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.62407018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6135972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.771000Z",
"spacegroup": 58
},
{
"id": "mp-23939",
"created_at": "2022-09-04T14:43:09.745377Z",
"structure_string": "H8 O8\n1.0\n3.331836 0.000000 0.000000\n0.000000 3.331836 0.000000\n0.000000 0.000000 11.298106\nH O\n8 8\ndirect\n0.645420 0.184731 0.493061 H\n0.354580 0.815269 0.993061 H\n0.184731 0.645420 0.506939 H\n0.684731 0.854580 0.243061 H\n0.315269 0.145420 0.743061 H\n0.854580 0.684731 0.756939 H\n0.145420 0.315269 0.256939 H\n0.815269 0.354580 0.006939 H\n0.960021 0.786458 0.211781 O\n0.039979 0.213542 0.711781 O\n0.786458 0.960021 0.788219 O\n0.286458 0.539979 0.961781 O\n0.713542 0.460021 0.461781 O\n0.539979 0.286458 0.038219 O\n0.460021 0.713542 0.538219 O\n0.213542 0.039979 0.288219 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.801368651584606,
"density_atomic": 0.1275695738927165,
"volume": 125.42175623676289,
"volume_molar": 4.720671690151212,
"formula_full": "H8 O8",
"formula_reduced": "HO",
"formula_anonymous": "AB",
"energy": -80.35023075999999,
"energy_per_atom": -5.021889422499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.85423076,
"band_gap": 4.1497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.495000Z",
"spacegroup": 92
},
{
"id": "mp-558894",
"created_at": "2022-09-04T14:43:08.848196Z",
"structure_string": "Ba8 Ti4 Pt2 O20\n1.0\n2.924735 -6.793410 0.000000\n2.924735 6.793410 0.000000\n0.000000 0.000000 13.318644\nBa Ti Pt O\n8 4 2 20\ndirect\n0.470781 0.529219 0.142092 Ba\n0.234371 0.765629 0.899839 Ba\n0.734371 0.265629 0.600161 Ba\n0.029219 0.970781 0.642092 Ba\n0.970781 0.029219 0.357908 Ba\n0.265629 0.734371 0.399839 Ba\n0.529219 0.470781 0.857908 Ba\n0.765629 0.234371 0.100161 Ba\n0.138777 0.861223 0.155293 Ti\n0.361223 0.638777 0.655293 Ti\n0.861223 0.138777 0.844707 Ti\n0.638777 0.361223 0.344707 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.536125 0.463875 0.651257 O\n0.729694 0.270306 0.859008 O\n0.382991 0.165862 0.460091 O\n0.882991 0.665862 0.039909 O\n0.622209 0.877791 0.750000 O\n0.122209 0.377791 0.750000 O\n0.270306 0.729694 0.140992 O\n0.036125 0.963875 0.848743 O\n0.377791 0.122209 0.250000 O\n0.834138 0.617009 0.460091 O\n0.770306 0.229694 0.359008 O\n0.463875 0.536125 0.348743 O\n0.877791 0.622209 0.250000 O\n0.117009 0.334138 0.960091 O\n0.617009 0.834138 0.539909 O\n0.229694 0.770306 0.640992 O\n0.665862 0.882991 0.960091 O\n0.165862 0.382991 0.539909 O\n0.963875 0.036125 0.151257 O\n0.334138 0.117009 0.039909 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Ti",
"density": 6.27576756903956,
"density_atomic": 0.06424133571417612,
"volume": 529.2542507408859,
"volume_molar": 9.374245869970439,
"formula_full": "Ba8 Ti4 Pt2 O20",
"formula_reduced": "Ba4Ti2PtO10",
"formula_anonymous": "AB2C4D10",
"energy": -260.29800772,
"energy_per_atom": -7.655823756470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.55800772,
"band_gap": 1.9973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.486000Z",
"spacegroup": 64
},
{
"id": "mp-1204533",
"created_at": "2022-09-04T14:43:00.443139Z",
"structure_string": "Mg45 Si32 H58 O138\n1.0\n-0.004937 0.000000 -7.376995\n-0.000000 -9.341839 0.000000\n-41.203040 4.670920 0.991632\nMg Si H O\n45 32 58 138\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.334821 0.000000 Mg\n0.500000 0.665179 1.000000 Mg\n0.460032 0.466876 0.933753 Mg\n0.539968 0.533124 0.066247 Mg\n0.460276 0.132185 0.932701 Mg\n0.460276 0.800516 0.932701 Mg\n0.539724 0.867815 0.067299 Mg\n0.539724 0.199484 0.067299 Mg\n0.430495 0.933361 0.866723 Mg\n0.569505 0.066639 0.133277 Mg\n0.427667 0.268311 0.866742 Mg\n0.427667 0.598431 0.866742 Mg\n0.572333 0.731689 0.133258 Mg\n0.572333 0.401569 0.133258 Mg\n0.412704 0.400344 0.800689 Mg\n0.587296 0.599656 0.199311 Mg\n0.414938 0.066249 0.800177 Mg\n0.414938 0.733928 0.800177 Mg\n0.585062 0.933751 0.199823 Mg\n0.585062 0.266072 0.199823 Mg\n0.409757 0.867181 0.734361 Mg\n0.590243 0.132819 0.265639 Mg\n0.409311 0.201430 0.733714 Mg\n0.409311 0.532284 0.733714 Mg\n0.590689 0.798570 0.266286 Mg\n0.590689 0.467716 0.266286 Mg\n0.412323 0.333820 0.667641 Mg\n0.587677 0.666180 0.332359 Mg\n0.415606 0.999332 0.667301 Mg\n0.415606 0.667969 0.667301 Mg\n0.584394 0.000668 0.332699 Mg\n0.584394 0.332031 0.332699 Mg\n0.430782 0.800495 0.600991 Mg\n0.569218 0.199505 0.399009 Mg\n0.437204 0.134244 0.600651 Mg\n0.437204 0.466407 0.600651 Mg\n0.562796 0.865756 0.399349 Mg\n0.562796 0.533593 0.399349 Mg\n0.475962 0.267139 0.534277 Mg\n0.524038 0.732861 0.465723 Mg\n0.469097 0.932657 0.533449 Mg\n0.469097 0.600792 0.533449 Mg\n0.530903 0.067343 0.466551 Mg\n0.530903 0.399208 0.466551 Mg\n0.867696 0.149087 0.970009 Si\n0.867696 0.820921 0.970009 Si\n0.132304 0.850913 0.029991 Si\n0.132304 0.179079 0.029991 Si\n0.824967 0.288679 0.906787 Si\n0.824967 0.618108 0.906787 Si\n0.175033 0.711321 0.093213 Si\n0.175033 0.381892 0.093213 Si\n0.802751 0.086973 0.843054 Si\n0.802751 0.756081 0.843054 Si\n0.197249 0.913027 0.156946 Si\n0.197249 0.243919 0.156946 Si\n0.791738 0.224198 0.778997 Si\n0.791738 0.554799 0.778997 Si\n0.208262 0.775802 0.221003 Si\n0.208262 0.445201 0.221003 Si\n0.790347 0.023276 0.714861 Si\n0.790347 0.691584 0.714861 Si\n0.209653 0.976724 0.285139 Si\n0.209653 0.308416 0.285139 Si\n0.798382 0.160457 0.650933 Si\n0.798382 0.490476 0.650933 Si\n0.201618 0.839543 0.349067 Si\n0.201618 0.509524 0.349067 Si\n0.818681 0.957728 0.587508 Si\n0.818681 0.629779 0.587508 Si\n0.181319 0.042272 0.412492 Si\n0.181319 0.370221 0.412492 Si\n0.866461 0.095856 0.524409 Si\n0.866461 0.428553 0.524409 Si\n0.133539 0.904144 0.475591 Si\n0.133539 0.571447 0.475591 Si\n0.761880 0.488218 0.976436 H\n0.238120 0.511782 0.023564 H\n0.729403 0.954117 0.908233 H\n0.270597 0.045884 0.091767 H\n0.703853 0.422335 0.844669 H\n0.296147 0.577665 0.155331 H\n0.695756 0.889461 0.778922 H\n0.304244 0.110539 0.221078 H\n0.691669 0.356534 0.713069 H\n0.308331 0.643466 0.286931 H\n0.701802 0.824475 0.648949 H\n0.298198 0.175525 0.351051 H\n0.729462 0.291937 0.583873 H\n0.270538 0.708063 0.416127 H\n0.749694 0.757171 0.514343 H\n0.250306 0.242829 0.485657 H\n0.213886 0.978988 0.957977 H\n0.786114 0.021012 0.042023 H\n0.213489 0.305806 0.957890 H\n0.213489 0.652085 0.957890 H\n0.786511 0.694194 0.042110 H\n0.786511 0.347915 0.042110 H\n0.174339 0.446574 0.893148 H\n0.825661 0.553426 0.106852 H\n0.175233 0.114433 0.889507 H\n0.175233 0.775075 0.889507 H\n0.824767 0.885567 0.110493 H\n0.824767 0.224925 0.110493 H\n0.155774 0.911944 0.823889 H\n0.844226 0.088056 0.176111 H\n0.154999 0.237480 0.822698 H\n0.154999 0.585218 0.822698 H\n0.845001 0.762520 0.177302 H\n0.845001 0.414782 0.177302 H\n0.147113 0.378695 0.757390 H\n0.852887 0.621305 0.242610 H\n0.146995 0.051651 0.755536 H\n0.146995 0.703885 0.755536 H\n0.853005 0.948349 0.244464 H\n0.853005 0.296115 0.244464 H\n0.150053 0.845201 0.690403 H\n0.849947 0.154799 0.309597 H\n0.148464 0.169076 0.688444 H\n0.148464 0.519368 0.688444 H\n0.851536 0.830924 0.311556 H\n0.851536 0.480632 0.311556 H\n0.165536 0.310466 0.620932 H\n0.834464 0.689534 0.379068 H\n0.163808 0.985913 0.621370 H\n0.163808 0.635457 0.621370 H\n0.836192 0.014087 0.378630 H\n0.836192 0.364543 0.378630 H\n0.192627 0.776776 0.553553 H\n0.807373 0.223224 0.446447 H\n0.201898 0.104192 0.552839 H\n0.201898 0.448647 0.552839 H\n0.798102 0.895808 0.447161 H\n0.798102 0.551353 0.447161 H\n0.652613 0.155227 0.976715 O\n0.652613 0.821488 0.976715 O\n0.347387 0.844773 0.023285 O\n0.347387 0.178512 0.023285 O\n0.607434 0.287741 0.909231 O\n0.607434 0.621490 0.909231 O\n0.392566 0.712259 0.090769 O\n0.392566 0.378510 0.090769 O\n0.584683 0.088269 0.843986 O\n0.584683 0.755717 0.843986 O\n0.415317 0.911731 0.156014 O\n0.415317 0.244283 0.156014 O\n0.573427 0.223958 0.778578 O\n0.573427 0.554621 0.778578 O\n0.426573 0.776042 0.221422 O\n0.426573 0.445379 0.221422 O\n0.572085 0.023280 0.712964 O\n0.572085 0.689684 0.712964 O\n0.427915 0.976720 0.287036 O\n0.427915 0.310316 0.287036 O\n0.580414 0.158980 0.647565 O\n0.580414 0.488585 0.647565 O\n0.419586 0.841020 0.352435 O\n0.419586 0.511415 0.352435 O\n0.601747 0.954735 0.582028 O\n0.601747 0.627293 0.582028 O\n0.398253 0.045265 0.417971 O\n0.398253 0.372707 0.417971 O\n0.652135 0.084082 0.515054 O\n0.652135 0.430972 0.515054 O\n0.347865 0.915918 0.484946 O\n0.347865 0.569028 0.484946 O\n0.936283 0.980508 0.961016 O\n0.063717 0.019492 0.038984 O\n0.905006 0.451231 0.902463 O\n0.094994 0.548769 0.097537 O\n0.884676 0.920209 0.840419 O\n0.115324 0.079791 0.159581 O\n0.875465 0.388498 0.776995 O\n0.124535 0.611502 0.223005 O\n0.872938 0.856609 0.713218 O\n0.127062 0.143391 0.286782 O\n0.882454 0.324719 0.649438 O\n0.117546 0.675281 0.350562 O\n0.904061 0.793360 0.586719 O\n0.095939 0.206640 0.413281 O\n0.938516 0.263134 0.526269 O\n0.061484 0.736866 0.473731 O\n1.000000 0.221729 1.000000 O\n0.000000 0.778271 0.000000 O\n0.925156 0.237331 0.939453 O\n0.925156 0.702122 0.939453 O\n0.074844 0.762669 0.060547 O\n0.074844 0.297878 0.060547 O\n0.897171 0.177659 0.875788 O\n0.897171 0.698129 0.875788 O\n0.102829 0.822341 0.124212 O\n0.102829 0.301871 0.124212 O\n0.880317 0.164000 0.811996 O\n0.880317 0.647996 0.811996 O\n0.119683 0.836000 0.188004 O\n0.119683 0.352004 0.188004 O\n0.873818 0.115719 0.748365 O\n0.873818 0.632646 0.748365 O\n0.126182 0.884281 0.251635 O\n0.126182 0.367354 0.251635 O\n0.877037 0.102518 0.684862 O\n0.877037 0.582345 0.684862 O\n0.122963 0.897482 0.315138 O\n0.122963 0.417655 0.315138 O\n0.889109 0.049568 0.621892 O\n0.889109 0.572324 0.621892 O\n0.110891 0.950432 0.378108 O\n0.110891 0.427676 0.378108 O\n0.917872 0.039835 0.559716 O\n0.917872 0.519881 0.559716 O\n0.082128 0.960165 0.440284 O\n0.082128 0.480119 0.440284 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.630960 0.487830 0.975660 O\n0.369040 0.512170 0.024340 O\n0.598706 0.954805 0.909611 O\n0.401294 0.045195 0.090389 O\n0.572613 0.422026 0.844052 O\n0.427387 0.577974 0.155948 O\n0.564471 0.889187 0.778375 O\n0.435529 0.110813 0.221625 O\n0.560384 0.356291 0.712583 O\n0.439616 0.643709 0.287417 O\n0.570796 0.823455 0.646910 O\n0.429204 0.176545 0.353090 O\n0.598978 0.290413 0.580827 O\n0.401022 0.709587 0.419173 O\n0.618413 0.756887 0.513775 O\n0.381587 0.243113 0.486225 O\n0.345885 0.978956 0.957912 O\n0.654115 0.021044 0.042088 O\n0.344738 0.309783 0.957474 O\n0.344738 0.647691 0.957474 O\n0.655262 0.690217 0.042526 O\n0.655262 0.352309 0.042526 O\n0.305503 0.445493 0.890985 O\n0.694496 0.554507 0.109015 O\n0.306810 0.111533 0.890092 O\n0.306810 0.778558 0.890092 O\n0.693190 0.888467 0.109908 O\n0.693190 0.221442 0.109908 O\n0.287297 0.911492 0.822983 O\n0.712703 0.088508 0.177017 O\n0.286429 0.244081 0.823030 O\n0.286429 0.578950 0.823030 O\n0.713571 0.755919 0.176970 O\n0.713571 0.421050 0.176970 O\n0.278342 0.378051 0.756102 O\n0.721657 0.621949 0.243898 O\n0.278595 0.045631 0.755844 O\n0.278595 0.710212 0.755844 O\n0.721405 0.954369 0.244156 O\n0.721405 0.289788 0.244156 O\n0.281188 0.844501 0.689003 O\n0.718812 0.155499 0.310997 O\n0.279939 0.176344 0.688614 O\n0.279939 0.512270 0.688614 O\n0.720061 0.823656 0.311386 O\n0.720061 0.487730 0.311386 O\n0.296927 0.310479 0.620957 O\n0.703073 0.689521 0.379043 O\n0.295261 0.978840 0.621191 O\n0.295261 0.642351 0.621191 O\n0.704739 0.021160 0.378809 O\n0.704739 0.357649 0.378809 O\n0.323673 0.776494 0.552987 O\n0.676327 0.223506 0.447013 O\n0.333190 0.109631 0.553344 O\n0.333190 0.443713 0.553344 O\n0.666810 0.890369 0.446656 O\n0.666810 0.556287 0.446656 O\n",
"nsites": 273,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.490532246193378,
"density_atomic": 0.09614230383977675,
"volume": 2839.5408586729986,
"volume_molar": 6.263778294761929,
"formula_full": "Mg45 Si32 H58 O138",
"formula_reduced": "Mg45Si32(H29O69)2",
"formula_anonymous": "A32B45C58D138",
"energy": -1841.22213776,
"energy_per_atom": -6.744403435018315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1746.4161377600003,
"band_gap": 4.3201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 12
}
]
}