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=-nelements&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=68",
"results": [
{
"id": "mp-559423",
"created_at": "2022-09-04T14:39:21.341254Z",
"structure_string": "Ag4 H32 C20 S8 O8 F12\n1.0\n9.085315 0.000000 0.000000\n0.000000 10.744059 0.000000\n0.000000 0.000000 11.044940\nAg H C S O F\n4 32 20 8 8 12\ndirect\n0.662777 0.726029 0.970858 Ag\n0.162777 0.773971 0.970858 Ag\n0.662777 0.226029 0.029142 Ag\n0.162777 0.273971 0.029142 Ag\n0.763517 0.476208 0.652719 H\n0.503786 0.703430 0.282830 H\n0.973413 0.001201 0.143145 H\n0.143646 0.894183 0.678779 H\n0.003786 0.296570 0.717170 H\n0.309038 0.233708 0.720818 H\n0.838288 0.621338 0.705848 H\n0.436415 0.854029 0.238679 H\n0.973413 0.501201 0.856855 H\n0.263517 0.523792 0.347281 H\n0.338288 0.378662 0.294152 H\n0.809038 0.766292 0.279182 H\n0.003786 0.796570 0.282830 H\n0.143646 0.394183 0.321221 H\n0.838288 0.121338 0.294152 H\n0.402063 0.012166 0.008317 H\n0.263517 0.023792 0.652719 H\n0.643646 0.105817 0.321221 H\n0.338288 0.878662 0.705848 H\n0.643646 0.605817 0.678779 H\n0.809038 0.266292 0.720818 H\n0.503786 0.203430 0.717170 H\n0.936415 0.645971 0.238679 H\n0.473413 0.998799 0.856855 H\n0.902063 0.487834 0.008317 H\n0.902063 0.987834 0.991683 H\n0.763517 0.976208 0.347281 H\n0.309038 0.733708 0.279182 H\n0.936415 0.145971 0.761321 H\n0.402063 0.512166 0.991683 H\n0.473413 0.498799 0.143145 H\n0.436415 0.354029 0.761321 H\n0.760244 0.895573 0.754645 C\n0.387080 0.540376 0.086325 C\n0.415270 0.753516 0.236269 C\n0.243665 0.441858 0.290811 C\n0.243665 0.941858 0.709189 C\n0.387080 0.040376 0.913675 C\n0.760244 0.395573 0.245355 C\n0.915270 0.246484 0.763731 C\n0.887080 0.959624 0.086325 C\n0.415270 0.253516 0.763731 C\n0.887080 0.459624 0.913675 C\n0.743665 0.058142 0.290811 C\n0.743872 0.439348 0.380094 C\n0.243872 0.060652 0.380094 C\n0.243872 0.560652 0.619906 C\n0.915270 0.746484 0.236269 C\n0.260244 0.104427 0.245355 C\n0.743872 0.939348 0.619906 C\n0.743665 0.558142 0.709189 C\n0.260244 0.604427 0.754645 C\n0.207680 0.987707 0.864263 S\n0.909870 0.291178 0.921836 S\n0.409870 0.208822 0.921836 S\n0.707680 0.012293 0.135737 S\n0.207680 0.487707 0.135737 S\n0.909870 0.791178 0.078164 S\n0.707680 0.512293 0.864263 S\n0.409870 0.708822 0.078164 S\n0.885434 0.402964 0.199529 O\n0.139664 0.642026 0.800134 O\n0.139664 0.142026 0.199866 O\n0.885434 0.902964 0.800471 O\n0.385434 0.597036 0.800471 O\n0.385434 0.097036 0.199529 O\n0.639664 0.357974 0.199866 O\n0.639664 0.857974 0.800134 O\n0.150226 0.460403 0.611220 F\n0.187231 0.652397 0.547683 F\n0.873742 0.475201 0.430763 F\n0.187231 0.152397 0.452317 F\n0.687231 0.347603 0.452317 F\n0.373742 0.524799 0.569237 F\n0.150226 0.960403 0.388780 F\n0.650226 0.039597 0.611220 F\n0.373742 0.024799 0.430763 F\n0.873742 0.975201 0.569237 F\n0.687231 0.847603 0.547683 F\n0.650226 0.539597 0.388780 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.0275772781050896,
"density_atomic": 0.07791257376200586,
"volume": 1078.1314997575228,
"volume_molar": 7.72935672539251,
"formula_full": "Ag4 H32 C20 S8 O8 F12",
"formula_reduced": "AgH8C5S2O2F3",
"formula_anonymous": "AB2C2D3E5F8",
"energy": -461.3027662500001,
"energy_per_atom": -5.491699598214287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.23876625,
"band_gap": 3.2071,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.281000Z",
"spacegroup": 29
},
{
"id": "mp-1235974",
"created_at": "2022-09-04T14:42:50.638197Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.609523 -3.216733 1.703007\n4.596171 -3.190794 -1.686723\n5.153922 -3.210664 5.986991\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.465627 0.003177 0.532619 Rb\n0.133752 0.557193 0.310913 Li\n0.018954 0.484606 0.989098 Cu\n0.530754 0.989119 0.989729 Cu\n0.744015 0.535563 0.720853 H\n0.381389 0.447168 0.159261 H\n0.598569 0.526611 0.874091 H\n0.078501 0.175482 0.745729 S\n0.875745 0.819700 0.307536 S\n0.798933 0.022507 0.794788 O\n0.181882 0.405894 0.795455 O\n0.156261 0.945773 0.275886 O\n0.783536 0.570222 0.275675 O\n0.701652 0.441582 0.856133 O\n0.303876 0.581812 0.112439 O\n0.189245 0.958513 0.849460 O\n0.786546 0.044275 0.172821 O\n0.153746 0.298084 0.549810 O\n0.775664 0.733640 0.491704 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.191734186100622,
"density_atomic": 0.08176458226447515,
"volume": 232.37445204016,
"volume_molar": 7.3652192590195416,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.09965688,
"energy_per_atom": -5.794718783157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22965687999998,
"band_gap": 0.2804999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9913477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.288000Z",
"spacegroup": 8
},
{
"id": "mp-1218475",
"created_at": "2022-09-04T14:40:18.021587Z",
"structure_string": "Sr4 Mg1 Ti1 Fe2 As2 O6\n1.0\n4.015363 0.000000 0.000000\n0.000000 4.015363 0.000000\n0.000000 0.000000 16.837343\nSr Mg Ti Fe As O\n4 1 1 2 2 6\ndirect\n0.000000 0.000000 0.791114 Sr\n0.500000 0.500000 0.194864 Sr\n0.000000 0.000000 0.599480 Sr\n0.500000 0.500000 0.426327 Sr\n0.500000 0.500000 0.683461 Mg\n0.000000 0.000000 0.311367 Ti\n0.000000 0.500000 0.004184 Fe\n0.500000 0.000000 0.004184 Fe\n0.500000 0.500000 0.908581 As\n0.000000 0.000000 0.105115 As\n0.000000 0.500000 0.703521 O\n0.500000 0.000000 0.703521 O\n0.500000 0.000000 0.293383 O\n0.000000 0.500000 0.293383 O\n0.500000 0.500000 0.559503 O\n0.000000 0.000000 0.418012 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Ti",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Mg-O-Sr-Ti",
"density": 4.772232743847063,
"density_atomic": 0.05893819045793367,
"volume": 271.4708387835521,
"volume_molar": 10.217722521186362,
"formula_full": "Sr4 Mg1 Ti1 Fe2 As2 O6",
"formula_reduced": "Sr4MgTiFe2(AsO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -101.69731959,
"energy_per_atom": -6.356082474375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.06331959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1094594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.450000Z",
"spacegroup": 99
},
{
"id": "mp-760191",
"created_at": "2022-09-04T14:39:31.789002Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-5.337768 -0.020667 0.109248\n-1.052526 9.235888 -4.784349\n2.684513 -5.056460 -4.706676\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.589789 0.032563 0.184640 Li\n0.410211 0.467437 0.315360 Li\n0.994526 0.997400 0.991545 Mn\n0.005474 0.502600 0.508455 Mn\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.645911 0.275674 0.050939 P\n0.646598 0.777185 0.545303 P\n0.354089 0.224326 0.449061 P\n0.353402 0.722815 0.954697 P\n0.938633 0.496068 0.153608 H\n0.966620 0.992741 0.652855 H\n0.061367 0.003932 0.346392 H\n0.033380 0.507259 0.847145 H\n0.951559 0.935638 0.212722 O\n0.656982 0.685718 0.043329 O\n0.814978 0.834798 0.454089 O\n0.973372 0.429246 0.714221 O\n0.746771 0.359720 0.285522 O\n0.753961 0.849006 0.780851 O\n0.657909 0.622833 0.487360 O\n0.342091 0.877167 0.012640 O\n0.655044 0.183071 0.527065 O\n0.810101 0.326245 0.950409 O\n0.185022 0.665202 0.045911 O\n0.343018 0.814282 0.456671 O\n0.663925 0.123574 0.015251 O\n0.336075 0.376426 0.484749 O\n0.253229 0.140280 0.214478 O\n0.246039 0.650994 0.719149 O\n0.048441 0.564362 0.287278 O\n0.189899 0.173755 0.549591 O\n0.344956 0.316929 0.972935 O\n0.026628 0.070754 0.785779 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1119870337000783,
"density_atomic": 0.09460061395947386,
"volume": 359.4057012628409,
"volume_molar": 6.365858008680406,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.75304229,
"energy_per_atom": -7.463324773235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.27704229,
"band_gap": 1.0013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 2
},
{
"id": "mp-1199675",
"created_at": "2022-09-04T14:42:55.137476Z",
"structure_string": "Fe4 P4 H24 C8 S4 O28\n1.0\n0.000000 7.498606 0.000000\n-0.017431 0.000000 9.997524\n11.331361 0.000000 -4.571029\nFe P H C S O\n4 4 24 8 4 28\ndirect\n0.366903 0.259009 0.996025 Fe\n0.866903 0.240991 0.003975 Fe\n0.633097 0.740991 0.003975 Fe\n0.133097 0.759009 0.996025 Fe\n0.380711 0.467398 0.847518 P\n0.880711 0.032602 0.152482 P\n0.619289 0.532602 0.152482 P\n0.119289 0.967398 0.847518 P\n0.455443 0.347730 0.643346 H\n0.955443 0.152270 0.356654 H\n0.544557 0.652270 0.356654 H\n0.044557 0.847730 0.643346 H\n0.371098 0.526383 0.673495 H\n0.871098 0.973617 0.326505 H\n0.628902 0.473617 0.326505 H\n0.128902 0.026383 0.673495 H\n0.612141 0.079030 0.997571 H\n0.112141 0.420970 0.002429 H\n0.387859 0.920970 0.002429 H\n0.887859 0.579030 0.997571 H\n0.864409 0.443499 0.623381 H\n0.364409 0.056501 0.376619 H\n0.135591 0.556501 0.376619 H\n0.635591 0.943499 0.623381 H\n0.977957 0.538729 0.761208 H\n0.477957 0.961271 0.238792 H\n0.022043 0.461271 0.238792 H\n0.522043 0.038729 0.761208 H\n0.039729 0.570292 0.630238 H\n0.539729 0.929708 0.369762 H\n0.960271 0.429708 0.369762 H\n0.460271 0.070292 0.630238 H\n0.990954 0.490730 0.664860 C\n0.490954 0.009270 0.335140 C\n0.009046 0.509270 0.335140 C\n0.509046 0.990730 0.664860 C\n0.352124 0.426743 0.690760 C\n0.852124 0.073257 0.309240 C\n0.647876 0.573257 0.309240 C\n0.147876 0.926743 0.690760 C\n0.145043 0.345424 0.623645 S\n0.645043 0.154576 0.376355 S\n0.854957 0.654576 0.376355 S\n0.354957 0.845424 0.623645 S\n0.401037 0.322719 0.862766 O\n0.901037 0.177281 0.137234 O\n0.598963 0.677281 0.137234 O\n0.098963 0.822719 0.862766 O\n0.555435 0.554898 0.880160 O\n0.055435 0.945102 0.119840 O\n0.444565 0.445102 0.119840 O\n0.944565 0.054898 0.880160 O\n0.215285 0.551913 0.915077 O\n0.715285 0.948087 0.084923 O\n0.784715 0.448087 0.084923 O\n0.284715 0.051913 0.915077 O\n0.087383 0.240322 0.672371 O\n0.587383 0.259678 0.327629 O\n0.912617 0.759678 0.327629 O\n0.412617 0.740322 0.672371 O\n0.174129 0.294493 0.496381 O\n0.674129 0.205507 0.503619 O\n0.825871 0.705507 0.503619 O\n0.325871 0.794493 0.496381 O\n0.611194 0.171215 0.986703 O\n0.111194 0.328785 0.013297 O\n0.388806 0.828785 0.013297 O\n0.888806 0.671215 0.986703 O\n0.323543 0.208012 0.144905 O\n0.823543 0.291988 0.855095 O\n0.676457 0.791988 0.855095 O\n0.176457 0.708012 0.144905 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Fe",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-H-O-P-S",
"density": 2.041806390864731,
"density_atomic": 0.08481701653441939,
"volume": 848.8862605864219,
"volume_molar": 7.1001563201131574,
"formula_full": "Fe4 P4 H24 C8 S4 O28",
"formula_reduced": "FePH6C2SO7",
"formula_anonymous": "ABCD2E6F7",
"energy": -436.79936557,
"energy_per_atom": -6.066657855138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.53936557,
"band_gap": 0.0108999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0021482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.249000Z",
"spacegroup": 14
},
{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 1.7584159965967536,
"density_atomic": 0.029611238133080097,
"volume": 2026.257724528283,
"volume_molar": 20.337348721911038,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -273.10901969,
"energy_per_atom": -4.551816994833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.59101969,
"band_gap": 0.0058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.540000Z",
"spacegroup": 13
},
{
"id": "mp-1227647",
"created_at": "2022-09-04T14:42:59.610225Z",
"structure_string": "Ba1 Sr1 Y1 Cu3 Pb1 O7\n1.0\n3.849603 0.000000 0.000000\n0.000000 3.865532 0.020873\n1.924802 2.011195 14.074765\nBa Sr Y Cu Pb O\n1 1 1 3 1 7\ndirect\n0.688679 0.698667 0.622643 Ba\n0.431450 0.434198 0.137100 Sr\n0.557245 0.556303 0.885510 Y\n0.997309 0.995856 0.005382 Cu\n0.849631 0.883825 0.300738 Cu\n0.115351 0.117178 0.769298 Cu\n0.287358 0.289866 0.425284 Pb\n0.208613 0.225144 0.582773 O\n0.913444 0.890912 0.173112 O\n0.504521 0.002022 0.990958 O\n0.004295 0.503110 0.991410 O\n0.108035 0.609126 0.783929 O\n0.607854 0.109365 0.784291 O\n0.784215 0.885428 0.431570 O\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ba-Cu-O-Pb-Sr-Y",
"density": 6.535517524416207,
"density_atomic": 0.06689549852375935,
"volume": 209.28164538646203,
"volume_molar": 9.002310907154849,
"formula_full": "Ba1 Sr1 Y1 Cu3 Pb1 O7",
"formula_reduced": "BaSrYCu3PbO7",
"formula_anonymous": "ABCDE3F7",
"energy": -90.51073312,
"energy_per_atom": -6.4650523657142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.70173312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.813000Z",
"spacegroup": 8
},
{
"id": "mp-696990",
"created_at": "2022-09-04T14:39:32.093074Z",
"structure_string": "Na4 P4 H12 C8 N12 O16\n1.0\n12.664889 0.000000 0.000000\n0.000000 7.263853 0.000000\n0.000000 6.093461 7.236418\nNa P H C N O\n4 4 12 8 12 16\ndirect\n0.965697 0.300921 0.382747 Na\n0.534303 0.300921 0.882747 Na\n0.034303 0.699079 0.617253 Na\n0.465697 0.699079 0.117253 Na\n0.575813 0.843394 0.393653 P\n0.924187 0.843394 0.893653 P\n0.424187 0.156606 0.606347 P\n0.075813 0.156606 0.106347 P\n0.718045 0.798284 0.134662 H\n0.781955 0.798284 0.634662 H\n0.281955 0.201716 0.865338 H\n0.218045 0.201716 0.365338 H\n0.590391 0.171959 0.398772 H\n0.909609 0.171959 0.898772 H\n0.409609 0.828041 0.601228 H\n0.090391 0.828041 0.101228 H\n0.765886 0.671603 0.681532 H\n0.734114 0.671603 0.181532 H\n0.234114 0.328397 0.318468 H\n0.265886 0.328397 0.818468 H\n0.800945 0.722663 0.433312 C\n0.699055 0.722663 0.933312 C\n0.199055 0.277337 0.566688 C\n0.300945 0.277337 0.066688 C\n0.736091 0.115029 0.330186 C\n0.763909 0.115029 0.830186 C\n0.263909 0.884971 0.669814 C\n0.236091 0.884971 0.169814 C\n0.697702 0.730016 0.400893 N\n0.802298 0.730016 0.900893 N\n0.302298 0.269984 0.599107 N\n0.197702 0.269984 0.099107 N\n0.632380 0.073184 0.373905 N\n0.867620 0.073184 0.873905 N\n0.367620 0.926816 0.626095 N\n0.132380 0.926816 0.126095 N\n0.774825 0.967017 0.287630 N\n0.725175 0.967017 0.787630 N\n0.225175 0.032983 0.712370 N\n0.274825 0.032983 0.212370 N\n0.527226 0.935699 0.213726 O\n0.972774 0.935699 0.713726 O\n0.472774 0.064301 0.786274 O\n0.027226 0.064301 0.286274 O\n0.482688 0.320959 0.427239 O\n0.017312 0.320959 0.927239 O\n0.517312 0.679041 0.572761 O\n0.982688 0.679041 0.072761 O\n0.877749 0.592253 0.503435 O\n0.622251 0.592253 0.003435 O\n0.122251 0.407747 0.496565 O\n0.377749 0.407747 0.996565 O\n0.793990 0.266057 0.310763 O\n0.706010 0.266057 0.810763 O\n0.206010 0.733943 0.689237 O\n0.293990 0.733943 0.189237 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P",
"density": 1.8660361052257073,
"density_atomic": 0.08411935756808724,
"volume": 665.720728485984,
"volume_molar": 7.159042738914888,
"formula_full": "Na4 P4 H12 C8 N12 O16",
"formula_reduced": "NaPH3C2N3O4",
"formula_anonymous": "ABC2D3E3F4",
"energy": -372.06032213,
"energy_per_atom": -6.64393432375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.73632213,
"band_gap": 3.4113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.588000Z",
"spacegroup": 14
},
{
"id": "mp-24657",
"created_at": "2022-09-04T14:39:32.381906Z",
"structure_string": "Zn2 B2 P4 H8 N2 O16\n1.0\n7.520782 0.000000 0.000000\n3.347317 7.080568 0.000000\n1.817495 3.413379 6.863924\nZn B P H N O\n2 2 4 8 2 16\ndirect\n0.805972 0.747738 0.547945 Zn\n0.194028 0.252262 0.452055 Zn\n0.696522 0.084134 0.996667 B\n0.303478 0.915866 0.003333 B\n0.540581 0.086856 0.700782 P\n0.027833 0.727574 0.166061 P\n0.972167 0.272426 0.833939 P\n0.459419 0.913144 0.299218 P\n0.390333 0.481834 0.748429 H\n0.609667 0.518166 0.251571 H\n0.856582 0.436163 0.226681 H\n0.143418 0.563837 0.773319 H\n0.731697 0.357698 0.140976 H\n0.253350 0.739714 0.618019 H\n0.268303 0.642302 0.859024 H\n0.746650 0.260286 0.381981 H\n0.735608 0.393168 0.250301 N\n0.264392 0.606832 0.749699 N\n0.157552 0.127883 0.966490 O\n0.010306 0.771595 0.337849 O\n0.269651 0.014117 0.394109 O\n0.584531 0.175519 0.820603 O\n0.415469 0.824481 0.179397 O\n0.842448 0.872117 0.033510 O\n0.989694 0.228405 0.662151 O\n0.730349 0.985883 0.605891 O\n0.942021 0.498862 0.783700 O\n0.057979 0.501138 0.216300 O\n0.787211 0.231852 0.968078 O\n0.212789 0.768148 0.031922 O\n0.606043 0.720637 0.452050 O\n0.393957 0.279363 0.547950 O\n0.552162 0.084405 0.161513 O\n0.447838 0.915595 0.838487 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Zn",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O-P-Zn",
"density": 2.582268583748319,
"density_atomic": 0.09301978954674171,
"volume": 365.5136199046684,
"volume_molar": 6.474042555185443,
"formula_full": "Zn2 B2 P4 H8 N2 O16",
"formula_reduced": "ZnBP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -229.65179503,
"energy_per_atom": -6.754464559705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.93779503,
"band_gap": 4.8437,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.017000Z",
"spacegroup": 2
},
{
"id": "mp-1201289",
"created_at": "2022-09-04T14:43:05.122016Z",
"structure_string": "K2 Ca1 Zr1 H16 C8 O24\n1.0\n0.000000 0.000000 -9.089330\n-5.735056 5.735056 -4.544665\n5.735056 5.735056 -4.544665\nK Ca Zr H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.000000 0.000000 K\n0.250000 0.500000 0.500000 K\n0.750000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zr\n0.750229 0.842297 0.638034 H\n0.230560 0.157703 0.361966 H\n0.611737 0.638034 0.157703 H\n0.407474 0.361966 0.842297 H\n0.871103 0.931423 0.607543 H\n0.410069 0.068577 0.392457 H\n0.521354 0.607543 0.068577 H\n0.197474 0.392457 0.931423 H\n0.230166 0.895598 0.422122 H\n0.547885 0.104402 0.577878 H\n0.347712 0.422122 0.104402 H\n0.874237 0.577878 0.895598 H\n0.134667 0.862674 0.339956 H\n0.337297 0.137326 0.660044 H\n0.525377 0.339956 0.137326 H\n0.002659 0.660044 0.862674 H\n0.417879 0.781207 0.775308 C\n0.974394 0.218793 0.224692 C\n0.806813 0.775308 0.218793 C\n0.800914 0.224692 0.781207 C\n0.306476 0.724958 0.738332 C\n0.769765 0.275042 0.261668 C\n0.955193 0.738332 0.275042 C\n0.968566 0.261668 0.724958 C\n0.315512 0.895142 0.884378 O\n0.095032 0.104858 0.115622 O\n0.800110 0.884378 0.104858 O\n0.789346 0.115622 0.895142 O\n0.125848 0.803867 0.820941 O\n0.750657 0.196133 0.179059 O\n0.053211 0.820941 0.196133 O\n0.070285 0.179059 0.803867 O\n0.592992 0.715016 0.699824 O\n0.007832 0.284984 0.300176 O\n0.707184 0.699824 0.284984 O\n0.691992 0.300176 0.715016 O\n0.393220 0.612130 0.637587 O\n0.642937 0.387870 0.362413 O\n0.969193 0.637587 0.387870 O\n0.994650 0.362413 0.612130 O\n0.740785 0.947212 0.654786 O\n0.342783 0.052788 0.345214 O\n0.604429 0.654786 0.052788 O\n0.312003 0.345214 0.947212 O\n0.144542 0.848993 0.443369 O\n0.436904 0.151007 0.556631 O\n0.412089 0.443369 0.151007 O\n0.006465 0.556631 0.848993 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Ca",
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-K-O-Zr",
"density": 1.9598826907736449,
"density_atomic": 0.08696933529308003,
"volume": 597.9118941723996,
"volume_molar": 6.924441516893104,
"formula_full": "K2 Ca1 Zr1 H16 C8 O24",
"formula_reduced": "K2CaZrH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy": -347.7964143,
"energy_per_atom": -6.688392582692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.3084143,
"band_gap": 3.0775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.157000Z",
"spacegroup": 82
},
{
"id": "mp-1101703",
"created_at": "2022-09-04T14:43:05.393120Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.669728 0.000000 0.000000\n-0.022585 8.627030 0.000000\n-0.015907 -0.352481 10.084579\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.241945 0.916015 0.377585 Na\n0.997056 0.747204 0.626894 Na\n0.502042 0.743541 0.124724 Na\n0.501912 0.254914 0.375649 Na\n0.255317 0.913155 0.874788 Li\n0.475333 0.724780 0.616546 Li\n0.023074 0.723892 0.108954 Li\n0.517298 0.267282 0.884237 Li\n0.984378 0.267705 0.883703 Li\n0.974166 0.276135 0.390060 Li\n0.743480 0.094087 0.630194 Li\n0.771138 0.095770 0.123194 Li\n0.752579 0.651093 0.886512 Fe\n0.746291 0.643983 0.389859 Fe\n0.243434 0.349812 0.615091 Fe\n0.250275 0.345406 0.107422 Fe\n0.256446 0.591185 0.851606 P\n0.237584 0.581850 0.353021 P\n0.742378 0.406842 0.649773 P\n0.761583 0.407870 0.140595 P\n0.749126 0.960459 0.866947 C\n0.760801 0.954558 0.364436 C\n0.257070 0.053433 0.645914 C\n0.239965 0.043076 0.127527 C\n0.280956 0.906395 0.663452 O\n0.216719 0.897102 0.146467 O\n0.750131 0.919351 0.989343 O\n0.752771 0.920417 0.488736 O\n0.750913 0.853722 0.772095 O\n0.745712 0.843876 0.273547 O\n0.071450 0.690699 0.895043 O\n0.440190 0.688998 0.898178 O\n0.057592 0.682650 0.400530 O\n0.428773 0.672655 0.400816 O\n0.262080 0.572744 0.696397 O\n0.724366 0.571039 0.591987 O\n0.234870 0.567334 0.197750 O\n0.774180 0.572626 0.084342 O\n0.253716 0.426225 0.908444 O\n0.757098 0.425278 0.804596 O\n0.228439 0.417174 0.409234 O\n0.771539 0.424170 0.295455 O\n0.560111 0.302210 0.612488 O\n0.925982 0.314737 0.594298 O\n0.568862 0.317031 0.096940 O\n0.935940 0.302144 0.088760 O\n0.237794 0.148997 0.747518 O\n0.251347 0.141612 0.228805 O\n0.250483 0.109662 0.527924 O\n0.253673 0.095334 0.008600 O\n0.747183 0.105393 0.835535 O\n0.782459 0.096379 0.327491 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.835323949549845,
"density_atomic": 0.0896140571191736,
"volume": 580.2661063637327,
"volume_molar": 6.720084943806788,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.66601238,
"energy_per_atom": -7.147423314999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.40601238,
"band_gap": 2.0243999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.892000Z",
"spacegroup": 1
},
{
"id": "mp-1208597",
"created_at": "2022-09-04T14:40:17.577635Z",
"structure_string": "Sr2 Yb2 Al6 Si2 N8 O6\n1.0\n3.069932 -5.317279 0.000000\n3.069932 5.317279 0.000000\n0.000000 0.000000 10.174349\nSr Yb Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.557382 Sr\n0.333333 0.666667 0.057382 Sr\n0.666667 0.333333 0.925355 Yb\n0.333333 0.666667 0.425355 Yb\n0.165410 0.330820 0.740741 Al\n0.165410 0.834590 0.740741 Al\n0.834590 0.669180 0.240741 Al\n0.669180 0.834590 0.740741 Al\n0.834590 0.165410 0.240741 Al\n0.330820 0.165410 0.240741 Al\n0.000000 0.000000 0.000537 Si\n0.000000 0.000000 0.500537 Si\n0.150983 0.301965 0.559717 N\n0.150983 0.849017 0.559717 N\n0.849017 0.698035 0.059717 N\n0.698035 0.849017 0.559717 N\n0.849017 0.150983 0.059717 N\n0.301965 0.150983 0.059717 N\n0.000000 0.000000 0.821639 N\n0.000000 0.000000 0.321639 N\n0.488770 0.977540 0.791051 O\n0.488770 0.511230 0.791051 O\n0.511230 0.022460 0.291051 O\n0.022460 0.511230 0.791051 O\n0.511230 0.488770 0.291051 O\n0.977540 0.488770 0.291051 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.736325107613298,
"density_atomic": 0.07827417830717698,
"volume": 332.16573539700835,
"volume_molar": 7.693649285421919,
"formula_full": "Sr2 Yb2 Al6 Si2 N8 O6",
"formula_reduced": "SrYbAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
"energy": -192.66027027,
"energy_per_atom": -7.4100103950000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.65027027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.789000Z",
"spacegroup": 186
}
]
}