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=created_at&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=6",
"results": [
{
"id": "mp-1210462",
"created_at": "2022-09-04T14:39:05.342250Z",
"structure_string": "Na8 H8 N8\n1.0\n-5.613905 -5.555162 0.000000\n-5.613905 5.555162 0.000000\n5.613905 0.000000 -6.364209\nNa H N\n8 8 8\ndirect\n0.575991 0.753612 0.518930 Na\n0.942939 0.765319 0.518930 Na\n0.246388 0.424009 0.481070 Na\n0.674009 0.996388 0.981070 Na\n0.234681 0.057061 0.481070 Na\n0.307061 0.984681 0.981070 Na\n0.003612 0.325991 0.018930 Na\n0.015319 0.692939 0.018930 Na\n0.459516 0.627231 0.902058 H\n0.442543 0.274827 0.902058 H\n0.372769 0.540484 0.097942 H\n0.790484 0.122769 0.597942 H\n0.725173 0.557457 0.097942 H\n0.807457 0.475173 0.597942 H\n0.877231 0.209516 0.402058 H\n0.524827 0.192543 0.402058 H\n0.423743 0.705248 0.825168 N\n0.401425 0.119920 0.825168 N\n0.294752 0.576257 0.174832 N\n0.826257 0.044752 0.674832 N\n0.880080 0.598575 0.174832 N\n0.848575 0.630080 0.674832 N\n0.955248 0.173743 0.325168 N\n0.369920 0.151425 0.325168 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"H",
"N"
],
"chemical_system": "H-N-Na",
"density": 1.2718528115747523,
"density_atomic": 0.060460958123476426,
"volume": 396.9503750004422,
"volume_molar": 9.960379304114367,
"formula_full": "Na8 H8 N8",
"formula_reduced": "NaHN",
"formula_anonymous": "ABC",
"energy": -97.13516312,
"energy_per_atom": -4.047298463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.24716312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.898000Z",
"spacegroup": 70
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.860746400602591,
"density_atomic": 0.07377387903841645,
"volume": 406.64799507665884,
"volume_molar": 8.162971553744754,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -222.22477457,
"energy_per_atom": -7.407492485666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.30877457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.639000Z",
"spacegroup": 1
},
{
"id": "mp-1180162",
"created_at": "2022-09-04T14:39:05.345632Z",
"structure_string": "Ni2 Cl4 O12\n1.0\n7.696760 0.000000 0.000000\n0.000000 5.642839 0.000000\n0.000000 3.006421 7.424681\nNi Cl O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.990519 0.133943 0.222186 Cl\n0.490519 0.866057 0.277814 Cl\n0.009481 0.866057 0.777814 Cl\n0.509481 0.133943 0.722186 Cl\n0.813229 0.787704 0.057859 O\n0.313229 0.212296 0.442141 O\n0.186771 0.212296 0.942141 O\n0.686771 0.787704 0.557859 O\n0.194192 0.803511 0.065285 O\n0.694192 0.196489 0.434715 O\n0.805808 0.196489 0.934715 O\n0.305808 0.803511 0.565285 O\n0.494953 0.459603 0.081731 O\n0.994953 0.540397 0.418269 O\n0.505047 0.540397 0.918269 O\n0.005047 0.459603 0.581731 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"Cl",
"O"
],
"chemical_system": "Cl-Ni-O",
"density": 2.323414525742054,
"density_atomic": 0.05581990617916799,
"volume": 322.465608276454,
"volume_molar": 10.788518240554597,
"formula_full": "Ni2 Cl4 O12",
"formula_reduced": "Ni(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -67.94669807,
"energy_per_atom": -3.774816559444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.93269807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.538000Z",
"spacegroup": 14
},
{
"id": "mp-1217587",
"created_at": "2022-09-04T14:39:05.347626Z",
"structure_string": "Tb1 Be1 Cu4\n1.0\n2.535727 -4.392009 0.000000\n2.535727 4.392009 0.000000\n0.000000 0.000000 3.871512\nTb Be Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.000000 Be\n0.000000 0.000000 0.000000 Cu\n0.342362 0.171181 0.500000 Cu\n0.828819 0.171181 0.500000 Cu\n0.828819 0.657638 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Be",
"Cu"
],
"chemical_system": "Be-Cu-Tb",
"density": 8.128497591319627,
"density_atomic": 0.06957847866310334,
"volume": 86.23356122877878,
"volume_molar": 8.655177399263073,
"formula_full": "Tb1 Be1 Cu4",
"formula_reduced": "TbBeCu4",
"formula_anonymous": "ABC4",
"energy": -25.68068372,
"energy_per_atom": -4.280113953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.68068372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.844000Z",
"spacegroup": 187
},
{
"id": "mp-1516598",
"created_at": "2022-09-04T14:39:05.352774Z",
"structure_string": "Ba4 Na4 Nb4 Bi4 O24\n1.0\n8.445535 0.000000 0.000000\n0.000000 8.419577 0.000000\n0.000000 0.000000 8.460215\nBa Na Nb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.013948 0.231365 0.269358 O\n0.986052 0.768635 0.269358 O\n0.986052 0.231365 0.730642 O\n0.013948 0.768635 0.730642 O\n0.265125 0.013422 0.227903 O\n0.265125 0.986578 0.772097 O\n0.734875 0.986578 0.227903 O\n0.734875 0.013422 0.772097 O\n0.230091 0.260662 0.013785 O\n0.769909 0.260662 0.986215 O\n0.230091 0.739338 0.986215 O\n0.769909 0.739338 0.013785 O\n0.486052 0.268635 0.230642 O\n0.513948 0.731365 0.230642 O\n0.513948 0.268635 0.769358 O\n0.486052 0.731365 0.769358 O\n0.234875 0.486578 0.272097 O\n0.234875 0.513422 0.727903 O\n0.765125 0.513422 0.272097 O\n0.765125 0.486578 0.727903 O\n0.269909 0.239338 0.486215 O\n0.730091 0.239338 0.513785 O\n0.269909 0.760662 0.513785 O\n0.730091 0.760662 0.486215 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-Nb-O",
"density": 6.163111749320928,
"density_atomic": 0.06649073783456984,
"volume": 601.587548923291,
"volume_molar": 9.057112247698612,
"formula_full": "Ba4 Na4 Nb4 Bi4 O24",
"formula_reduced": "BaNaNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -286.51893717,
"energy_per_atom": -7.16297342925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.03093717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.272000Z",
"spacegroup": 48
},
{
"id": "mp-625391",
"created_at": "2022-09-04T14:39:05.352887Z",
"structure_string": "Na8 H24 O16\n1.0\n11.916127 0.000000 0.000000\n0.000000 6.111912 0.000000\n0.000000 0.026014 6.152660\nNa H O\n8 24 16\ndirect\n0.552655 0.793996 0.368492 Na\n0.446817 0.709594 0.863936 Na\n0.946817 0.290406 0.636064 Na\n0.052655 0.206004 0.131508 Na\n0.447345 0.206004 0.631508 Na\n0.553183 0.290406 0.136064 Na\n0.053183 0.709594 0.363936 Na\n0.947345 0.793996 0.868492 Na\n0.865949 0.059463 0.222506 H\n0.870153 0.887404 0.435129 H\n0.129330 0.606195 0.923884 H\n0.129169 0.441826 0.706611 H\n0.629330 0.393805 0.576116 H\n0.629169 0.558174 0.793389 H\n0.370153 0.112596 0.064871 H\n0.365949 0.940537 0.277494 H\n0.129847 0.112596 0.564871 H\n0.134051 0.940537 0.777494 H\n0.870670 0.393805 0.076116 H\n0.870831 0.558174 0.293389 H\n0.370831 0.441826 0.206611 H\n0.370670 0.606195 0.423884 H\n0.634051 0.059463 0.722506 H\n0.629847 0.887404 0.935129 H\n0.703811 0.122880 0.428900 H\n0.297543 0.376551 0.917587 H\n0.797543 0.623449 0.582413 H\n0.203811 0.877120 0.071100 H\n0.296189 0.877120 0.571100 H\n0.702457 0.623449 0.082413 H\n0.202457 0.376551 0.417587 H\n0.796189 0.122880 0.928900 H\n0.876192 0.045804 0.385781 O\n0.120302 0.450410 0.871082 O\n0.620302 0.549590 0.628918 O\n0.376192 0.954196 0.114219 O\n0.123808 0.954196 0.614219 O\n0.879698 0.549590 0.128918 O\n0.379698 0.450410 0.371082 O\n0.623808 0.045804 0.885781 O\n0.624480 0.141244 0.465086 O\n0.376956 0.361302 0.953831 O\n0.876956 0.638698 0.546169 O\n0.124480 0.858756 0.034914 O\n0.375520 0.858756 0.534914 O\n0.623044 0.638698 0.046169 O\n0.123044 0.361302 0.453831 O\n0.875520 0.141244 0.965086 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"H",
"O"
],
"chemical_system": "H-Na-O",
"density": 1.719826770688544,
"density_atomic": 0.10711890023518603,
"volume": 448.10019421981644,
"volume_molar": 5.621921758698069,
"formula_full": "Na8 H24 O16",
"formula_reduced": "NaH3O2",
"formula_anonymous": "AB2C3",
"energy": -240.27159573,
"energy_per_atom": -5.005658244375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.27959573000004,
"band_gap": 4.4349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.652000Z",
"spacegroup": 14
},
{
"id": "mp-18702",
"created_at": "2022-09-04T14:39:05.355367Z",
"structure_string": "Ag8 P8 O24\n1.0\n6.053561 0.000000 0.000000\n0.000000 7.502925 0.000000\n0.000000 6.920420 12.404228\nAg P O\n8 8 24\ndirect\n0.411267 0.265254 0.466499 Ag\n0.911267 0.734746 0.033501 Ag\n0.588733 0.734746 0.533501 Ag\n0.088733 0.265254 0.966499 Ag\n0.839605 0.500917 0.375660 Ag\n0.339605 0.499083 0.124340 Ag\n0.160395 0.499083 0.624340 Ag\n0.660395 0.500917 0.875660 Ag\n0.113810 0.932659 0.388722 P\n0.613810 0.067341 0.111278 P\n0.886190 0.067341 0.611278 P\n0.386190 0.932659 0.888722 P\n0.319952 0.741045 0.275247 P\n0.819952 0.258955 0.224753 P\n0.680048 0.258955 0.724753 P\n0.180048 0.741045 0.775247 P\n0.973209 0.745377 0.454431 O\n0.473209 0.254623 0.045569 O\n0.026791 0.254623 0.545569 O\n0.526791 0.745377 0.954431 O\n0.300404 0.978479 0.443303 O\n0.800404 0.021521 0.056697 O\n0.699596 0.021521 0.556697 O\n0.199596 0.978479 0.943303 O\n0.962678 0.135126 0.333317 O\n0.462678 0.864874 0.166683 O\n0.037322 0.864874 0.666683 O\n0.537322 0.135126 0.833317 O\n0.469516 0.630085 0.372383 O\n0.969516 0.369915 0.127617 O\n0.530484 0.369915 0.627617 O\n0.030484 0.630085 0.872383 O\n0.346965 0.618169 0.752411 O\n0.846965 0.381831 0.747589 O\n0.653035 0.381831 0.247589 O\n0.153035 0.618169 0.252411 O\n0.298730 0.928671 0.781469 O\n0.798730 0.071329 0.718531 O\n0.701270 0.071329 0.218531 O\n0.201270 0.928671 0.281469 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P",
"density": 4.405528864622029,
"density_atomic": 0.07099842632914569,
"volume": 563.3927689405635,
"volume_molar": 8.482076394315575,
"formula_full": "Ag8 P8 O24",
"formula_reduced": "AgPO3",
"formula_anonymous": "ABC3",
"energy": -263.14028006,
"energy_per_atom": -6.5785070015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.65228006,
"band_gap": 1.9166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.013000Z",
"spacegroup": 14
},
{
"id": "mp-1196599",
"created_at": "2022-09-04T14:39:05.363989Z",
"structure_string": "Cu2 H16 N4 O4 F8\n1.0\n6.015381 0.000000 0.000000\n0.000000 5.872146 0.000000\n0.000000 0.654857 7.911629\nCu H N O F\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.668037 0.979435 0.260068 H\n0.168037 0.520565 0.739932 H\n0.331963 0.020565 0.739932 H\n0.831963 0.479435 0.260068 H\n0.406885 0.957402 0.167358 H\n0.906885 0.542598 0.832642 H\n0.593115 0.042598 0.832642 H\n0.093115 0.457402 0.167358 H\n0.455243 0.138938 0.322363 H\n0.955243 0.361062 0.677637 H\n0.544757 0.861062 0.677637 H\n0.044757 0.638937 0.322363 H\n0.470468 0.664474 0.352415 H\n0.970468 0.835526 0.647585 H\n0.529532 0.335526 0.647585 H\n0.029532 0.164474 0.352415 H\n0.495228 0.983208 0.278665 N\n0.995228 0.516792 0.721335 N\n0.504772 0.016792 0.721335 N\n0.004772 0.483208 0.278665 N\n0.430601 0.810138 0.405606 O\n0.930601 0.689862 0.594394 O\n0.569399 0.189862 0.594394 O\n0.069399 0.310138 0.405606 O\n0.264013 0.816426 0.027532 F\n0.764013 0.683574 0.972468 F\n0.735987 0.183574 0.972468 F\n0.235987 0.316426 0.027532 F\n0.548754 0.468865 0.247413 F\n0.048754 0.031135 0.752587 F\n0.451246 0.531135 0.752587 F\n0.951246 0.968865 0.247413 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 2.467246937622212,
"density_atomic": 0.12166145852401479,
"volume": 279.46401771345467,
"volume_molar": 4.949916623604581,
"formula_full": "Cu2 H16 N4 O4 F8",
"formula_reduced": "CuH8N2(OF2)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -169.78267238,
"energy_per_atom": -4.9936080111764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.89467237999995,
"band_gap": 0.5771000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0102473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.111000Z",
"spacegroup": 14
},
{
"id": "mp-1178178",
"created_at": "2022-09-04T14:39:05.370154Z",
"structure_string": "Ho4 Tm4 O12\n1.0\n5.606803 0.000000 0.000000\n0.000000 5.877711 0.000000\n0.000000 0.000000 8.333221\nHo Tm O\n4 4 12\ndirect\n0.018147 0.946314 0.750000 Ho\n0.481853 0.446314 0.750000 Ho\n0.518147 0.553686 0.250000 Ho\n0.981853 0.053686 0.250000 Ho\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.148732 0.422418 0.250000 O\n0.182511 0.185835 0.578259 O\n0.182511 0.185835 0.921741 O\n0.317489 0.685835 0.921741 O\n0.317489 0.685835 0.578259 O\n0.351268 0.922419 0.250000 O\n0.648732 0.077582 0.750000 O\n0.682511 0.314165 0.078259 O\n0.682511 0.314165 0.421741 O\n0.817489 0.814165 0.078259 O\n0.817489 0.814165 0.421741 O\n0.851268 0.577581 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Tm",
"O"
],
"chemical_system": "Ho-O-Tm",
"density": 9.235915198087328,
"density_atomic": 0.07282719288882455,
"volume": 274.6226952689403,
"volume_molar": 8.269082634000721,
"formula_full": "Ho4 Tm4 O12",
"formula_reduced": "HoTmO3",
"formula_anonymous": "ABC3",
"energy": -174.9524275,
"energy_per_atom": -8.747621375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.70842749999997,
"band_gap": 4.5366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.165000Z",
"spacegroup": 62
},
{
"id": "mp-5944",
"created_at": "2022-09-04T14:39:05.372480Z",
"structure_string": "Mn1 Sb1 Au1\n1.0\n0.000000 3.230127 3.230127\n3.230127 0.000000 3.230127\n3.230127 3.230127 0.000000\nMn Sb Au\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Au\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"Au"
],
"chemical_system": "Au-Mn-Sb",
"density": 9.205391850104395,
"density_atomic": 0.044507424637840895,
"volume": 67.40448418238412,
"volume_molar": 13.53064305338369,
"formula_full": "Mn1 Sb1 Au1",
"formula_reduced": "MnSbAu",
"formula_anonymous": "ABC",
"energy": -16.60439964,
"energy_per_atom": -5.5347998800000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.41239964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7036619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.179000Z",
"spacegroup": 216
},
{
"id": "mp-29825",
"created_at": "2022-09-04T14:39:05.382463Z",
"structure_string": "K12 Si12 O30\n1.0\n5.710772 8.337630 0.000000\n-5.710772 8.337630 0.000000\n0.000000 4.463709 9.061214\nK Si O\n12 12 30\ndirect\n0.615235 0.099185 0.929918 K\n0.099185 0.615235 0.429918 K\n0.286227 0.834609 0.623912 K\n0.834609 0.286227 0.123912 K\n0.231052 0.202634 0.021207 K\n0.202634 0.231052 0.521207 K\n0.435129 0.961246 0.783306 K\n0.961246 0.435129 0.283306 K\n0.637935 0.683730 0.966439 K\n0.683730 0.637935 0.466439 K\n0.675997 0.144106 0.520560 K\n0.144106 0.675997 0.020560 K\n0.514000 0.486798 0.325960 Si\n0.845773 0.384894 0.736909 Si\n0.384894 0.845773 0.236909 Si\n0.993970 0.045261 0.874851 Si\n0.045261 0.993970 0.374851 Si\n0.874304 0.909824 0.221074 Si\n0.909824 0.874304 0.721074 Si\n0.026028 0.522072 0.824169 Si\n0.522072 0.026028 0.324169 Si\n0.396850 0.360736 0.167067 Si\n0.360736 0.396850 0.667067 Si\n0.486798 0.514000 0.825960 Si\n0.883556 0.474547 0.823748 O\n0.030280 0.481776 0.989792 O\n0.481776 0.030280 0.489792 O\n0.436080 0.176863 0.217180 O\n0.176863 0.436080 0.717180 O\n0.938414 0.923432 0.847093 O\n0.923432 0.938414 0.347093 O\n0.234116 0.439621 0.242749 O\n0.439621 0.234116 0.742749 O\n0.929762 0.415942 0.566901 O\n0.415942 0.929762 0.066901 O\n0.904718 0.738306 0.246360 O\n0.209479 0.872550 0.339163 O\n0.872550 0.209479 0.839163 O\n0.998755 0.965582 0.557748 O\n0.965582 0.998755 0.057748 O\n0.393653 0.432614 0.484613 O\n0.432614 0.393653 0.984613 O\n0.407285 0.521062 0.702600 O\n0.521062 0.407285 0.202600 O\n0.041365 0.159679 0.286207 O\n0.159679 0.041365 0.786207 O\n0.676928 0.444667 0.339169 O\n0.444667 0.676928 0.839169 O\n0.442080 0.664760 0.263280 O\n0.664760 0.442080 0.763280 O\n0.474547 0.883556 0.323748 O\n0.699470 0.007881 0.233357 O\n0.007881 0.699470 0.733357 O\n0.738306 0.904718 0.746360 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"K",
"Si",
"O"
],
"chemical_system": "K-O-Si",
"density": 2.475138997234225,
"density_atomic": 0.06258063086141434,
"volume": 862.8867951105149,
"volume_molar": 9.623010629816298,
"formula_full": "K12 Si12 O30",
"formula_reduced": "K2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -383.75660736,
"energy_per_atom": -7.106603839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.14660736,
"band_gap": 4.4044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.255000Z",
"spacegroup": 9
},
{
"id": "mp-761124",
"created_at": "2022-09-04T14:39:05.383059Z",
"structure_string": "K2 Li2 Mn2 P2 C2 O14\n1.0\n0.141714 0.000243 5.394190\n0.000908 6.317385 0.000260\n-9.992684 -0.001432 -0.021475\nK Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.234752 0.424288 0.757125 K\n0.765265 0.924329 0.242881 K\n0.230035 0.913996 0.883761 Li\n0.770071 0.413965 0.116257 Li\n0.773746 0.783020 0.637818 Mn\n0.225635 0.282796 0.362230 Mn\n0.706231 0.277602 0.558443 P\n0.293704 0.777505 0.441565 P\n0.733750 0.733915 0.902810 C\n0.266372 0.233857 0.097202 C\n0.229091 0.177191 0.976115 O\n0.927946 0.768677 0.825935 O\n0.519208 0.758443 0.845108 O\n0.767093 0.088616 0.654530 O\n0.763083 0.472375 0.650950 O\n0.148052 0.773472 0.570016 O\n0.419775 0.278542 0.526551 O\n0.580240 0.778649 0.473398 O\n0.851964 0.273373 0.430003 O\n0.236959 0.972251 0.348967 O\n0.233127 0.588456 0.345502 O\n0.480868 0.258376 0.154894 O\n0.072040 0.268409 0.174072 O\n0.770991 0.677081 0.023847 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-K-Li-Mn-O-P",
"density": 2.4964675565641525,
"density_atomic": 0.07048391744152246,
"volume": 340.50320798232855,
"volume_molar": 8.543992698754742,
"formula_full": "K2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "KLiMnPCO7",
"formula_anonymous": "ABCDEF7",
"energy": -179.19248712,
"energy_per_atom": -7.46635363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.23848712,
"band_gap": 0.4788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.337000Z",
"spacegroup": 4
}
]
}