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=11554",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11552",
"results": [
{
"id": "mp-1516596",
"created_at": "2022-09-04T14:42:23.509124Z",
"structure_string": "Eu2 Nb1 Fe1 O6\n1.0\n0.000000 -4.015824 -4.015824\n4.015824 -0.000000 -4.015824\n4.015824 -4.015824 0.000000\nEu Nb Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 -0.000000 Fe\n0.749815 0.250185 0.250185 O\n0.250185 0.749815 0.749815 O\n0.749815 0.250185 0.749815 O\n0.250185 0.749815 0.250185 O\n0.749815 0.749815 0.250185 O\n0.250185 0.250185 0.749815 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Nb",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-Nb-O",
"density": 7.034137911129999,
"density_atomic": 0.07720510032485146,
"volume": 129.52512150005083,
"volume_molar": 7.800185136294084,
"formula_full": "Eu2 Nb1 Fe1 O6",
"formula_reduced": "Eu2NbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -97.70205663,
"energy_per_atom": -9.770205663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.32405663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.5562942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.443000Z",
"spacegroup": 225
},
{
"id": "mp-1335004",
"created_at": "2022-09-04T14:42:23.521894Z",
"structure_string": "Y16 Cu24 O60\n1.0\n12.704244 0.000000 0.000000\n0.000000 10.548821 0.000000\n0.000000 0.024871 10.744258\nY Cu O\n16 24 60\ndirect\n0.171634 0.454656 0.103568 Y\n0.162448 0.453151 0.767724 Y\n0.662448 0.546849 0.232276 Y\n0.671634 0.545344 0.896432 Y\n0.170154 0.955045 0.067769 Y\n0.165448 0.954075 0.729974 Y\n0.665448 0.045925 0.270026 Y\n0.670154 0.044955 0.932231 Y\n0.502793 0.300763 0.434203 Y\n0.503278 0.291249 0.771990 Y\n0.003278 0.708751 0.228010 Y\n0.002793 0.699237 0.565797 Y\n0.497127 0.791276 0.394296 Y\n0.510395 0.801604 0.731070 Y\n0.010395 0.198396 0.268930 Y\n0.997127 0.208724 0.605704 Y\n0.289193 0.237811 0.278303 Cu\n0.286466 0.233056 0.625466 Cu\n0.290487 0.243883 0.949729 Cu\n0.790487 0.756117 0.050271 Cu\n0.786466 0.766944 0.374534 Cu\n0.789193 0.762189 0.721697 Cu\n0.290775 0.736613 0.207219 Cu\n0.286632 0.736397 0.562363 Cu\n0.289063 0.740615 0.877581 Cu\n0.789063 0.259385 0.122419 Cu\n0.786632 0.263603 0.437637 Cu\n0.790775 0.263387 0.792781 Cu\n0.384863 0.013998 0.223520 Cu\n0.380650 0.006482 0.550309 Cu\n0.385677 0.016531 0.876845 Cu\n0.885677 0.983469 0.123155 Cu\n0.880650 0.993518 0.449691 Cu\n0.884863 0.986002 0.776480 Cu\n0.382030 0.513012 0.288280 Cu\n0.384263 0.510226 0.622702 Cu\n0.385855 0.514713 0.936374 Cu\n0.885855 0.485287 0.063626 Cu\n0.884263 0.489774 0.377298 Cu\n0.882030 0.486988 0.711720 Cu\n0.022036 0.038443 0.135582 O\n0.007919 0.076904 0.439145 O\n0.015004 0.051090 0.737630 O\n0.515004 0.948910 0.262370 O\n0.507919 0.923096 0.560855 O\n0.522036 0.961557 0.864418 O\n0.018079 0.548765 0.095831 O\n0.008012 0.578761 0.397079 O\n0.018758 0.539253 0.697534 O\n0.518758 0.460747 0.302466 O\n0.508012 0.421239 0.602921 O\n0.518079 0.451235 0.904169 O\n0.258313 0.092299 0.192773 O\n0.247144 0.075888 0.573836 O\n0.248490 0.079443 0.895305 O\n0.748490 0.920557 0.104695 O\n0.747144 0.924112 0.426164 O\n0.758313 0.907701 0.807227 O\n0.249486 0.576314 0.255864 O\n0.255145 0.587972 0.640506 O\n0.248286 0.579927 0.937724 O\n0.748286 0.420073 0.062276 O\n0.755145 0.412028 0.359494 O\n0.749486 0.423686 0.744136 O\n0.342240 0.381688 0.033349 O\n0.335190 0.371237 0.371345 O\n0.332158 0.374816 0.713072 O\n0.832158 0.625184 0.286928 O\n0.835190 0.628763 0.628655 O\n0.842240 0.618312 0.966651 O\n0.337308 0.881538 0.128979 O\n0.328311 0.869869 0.465515 O\n0.339347 0.876767 0.787178 O\n0.839347 0.123233 0.212822 O\n0.828311 0.130131 0.534485 O\n0.837308 0.118462 0.871021 O\n0.416095 0.159253 0.310352 O\n0.423286 0.170078 0.606193 O\n0.424019 0.173257 0.930938 O\n0.924019 0.826743 0.069062 O\n0.923286 0.829922 0.393807 O\n0.916095 0.840747 0.689648 O\n0.422983 0.672377 0.237998 O\n0.424666 0.670791 0.561523 O\n0.418449 0.662897 0.857384 O\n0.918449 0.337103 0.142616 O\n0.924666 0.329209 0.438477 O\n0.922983 0.327623 0.762002 O\n0.665108 0.171252 0.099534 O\n0.653664 0.201982 0.405614 O\n0.654963 0.209775 0.805421 O\n0.154963 0.790225 0.194579 O\n0.153664 0.798018 0.594386 O\n0.165108 0.828748 0.900466 O\n0.663541 0.673121 0.063875 O\n0.651540 0.710214 0.362610 O\n0.657635 0.699429 0.760363 O\n0.157635 0.300571 0.239637 O\n0.151540 0.289786 0.637390 O\n0.163541 0.326879 0.936125 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-O-Y",
"density": 4.506358646618045,
"density_atomic": 0.06944977167949254,
"volume": 1439.8895429274462,
"volume_molar": 8.671217506361144,
"formula_full": "Y16 Cu24 O60",
"formula_reduced": "Y4(Cu2O5)3",
"formula_anonymous": "A4B6C15",
"energy": -705.3869897100001,
"energy_per_atom": -7.053869897100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.16698971,
"band_gap": 0.8103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.932000Z",
"spacegroup": 4
},
{
"id": "mp-975059",
"created_at": "2022-09-04T14:42:23.542756Z",
"structure_string": "Mn2 Tl6\n1.0\n3.351516 -5.804996 0.000000\n3.351516 5.804996 0.000000\n0.000000 0.000000 5.458475\nMn Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.170885 0.341770 0.250000 Tl\n0.658230 0.829115 0.250000 Tl\n0.170885 0.829115 0.250000 Tl\n0.829115 0.658230 0.750000 Tl\n0.341770 0.170885 0.750000 Tl\n0.829115 0.170885 0.750000 Tl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Tl"
],
"chemical_system": "Mn-Tl",
"density": 10.446436902919686,
"density_atomic": 0.03766564804074178,
"volume": 212.39512436761063,
"volume_molar": 15.988416695993216,
"formula_full": "Mn2 Tl6",
"formula_reduced": "MnTl3",
"formula_anonymous": "AB3",
"energy": -29.37824716,
"energy_per_atom": -3.672280895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.37824716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2379947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.354000Z",
"spacegroup": 194
},
{
"id": "mp-554423",
"created_at": "2022-09-04T14:42:23.546129Z",
"structure_string": "Y8 P24 O72\n1.0\n7.443840 -10.723132 0.000000\n7.443840 10.723132 0.000000\n-8.003237 0.000000 10.312348\nY P O\n8 24 72\ndirect\n0.500000 0.500000 0.500000 Y\n0.537485 0.731393 0.020627 Y\n0.268607 0.979373 0.462515 Y\n0.979373 0.462515 0.268607 Y\n0.020627 0.537485 0.731393 Y\n0.000000 0.000000 0.000000 Y\n0.462515 0.268607 0.979373 Y\n0.731393 0.020627 0.537485 Y\n0.233249 0.931137 0.713637 P\n0.673073 0.624276 0.210402 P\n0.730053 0.480906 0.732247 P\n0.269947 0.519094 0.267753 P\n0.789598 0.326927 0.375724 P\n0.267753 0.269947 0.519094 P\n0.480906 0.732247 0.730053 P\n0.713637 0.233249 0.931137 P\n0.299096 0.017591 0.200291 P\n0.068863 0.286363 0.766751 P\n0.200291 0.299096 0.017591 P\n0.375724 0.789598 0.326927 P\n0.624276 0.210402 0.673073 P\n0.732247 0.730053 0.480906 P\n0.286363 0.766751 0.068863 P\n0.766751 0.068863 0.286363 P\n0.931137 0.713637 0.233249 P\n0.519094 0.267753 0.269947 P\n0.210402 0.673073 0.624276 P\n0.982409 0.799709 0.700904 P\n0.326927 0.375724 0.789598 P\n0.017591 0.200291 0.299096 P\n0.799709 0.700904 0.982409 P\n0.700904 0.982409 0.799709 P\n0.728119 0.560996 0.855795 O\n0.625129 0.337871 0.686734 O\n0.912893 0.120002 0.322527 O\n0.060884 0.396652 0.763004 O\n0.178077 0.602142 0.688528 O\n0.144205 0.271881 0.439004 O\n0.380329 0.513297 0.888145 O\n0.287358 0.998749 0.303328 O\n0.087107 0.879998 0.677473 O\n0.939116 0.603348 0.236996 O\n0.619671 0.486703 0.111855 O\n0.140586 0.503194 0.230503 O\n0.368652 0.327297 0.491887 O\n0.662129 0.313266 0.374871 O\n0.677473 0.087107 0.879998 O\n0.805724 0.978351 0.891280 O\n0.672703 0.508113 0.631348 O\n0.688528 0.178077 0.602142 O\n0.846610 0.323503 0.051346 O\n0.120002 0.322527 0.912893 O\n0.821219 0.720886 0.258348 O\n0.279114 0.741652 0.178781 O\n0.001251 0.696672 0.712642 O\n0.021649 0.108720 0.194276 O\n0.108720 0.194276 0.021649 O\n0.560996 0.855795 0.728119 O\n0.631348 0.672703 0.508113 O\n0.153390 0.676497 0.948654 O\n0.486703 0.111855 0.619671 O\n0.676497 0.948654 0.153390 O\n0.998749 0.303328 0.287358 O\n0.323503 0.051346 0.846610 O\n0.602142 0.688528 0.178077 O\n0.236996 0.939116 0.603348 O\n0.859414 0.496806 0.769497 O\n0.603348 0.236996 0.939116 O\n0.439004 0.144205 0.271881 O\n0.271881 0.439004 0.144205 O\n0.769497 0.859414 0.496806 O\n0.513297 0.888145 0.380329 O\n0.311472 0.821923 0.397858 O\n0.396652 0.763004 0.060884 O\n0.397858 0.311472 0.821923 O\n0.491887 0.368652 0.327297 O\n0.978351 0.891280 0.805724 O\n0.763004 0.060884 0.396652 O\n0.051346 0.846610 0.323503 O\n0.303328 0.287358 0.998749 O\n0.313266 0.374871 0.662129 O\n0.712642 0.001251 0.696672 O\n0.720886 0.258348 0.821219 O\n0.741652 0.178781 0.279114 O\n0.322527 0.912893 0.120002 O\n0.258348 0.821219 0.720886 O\n0.194276 0.021649 0.108720 O\n0.374871 0.662129 0.313266 O\n0.686734 0.625129 0.337871 O\n0.337871 0.686734 0.625129 O\n0.696672 0.712642 0.001251 O\n0.496806 0.769497 0.859414 O\n0.178781 0.279114 0.741652 O\n0.879998 0.677473 0.087107 O\n0.855795 0.728119 0.560996 O\n0.230503 0.140586 0.503194 O\n0.888145 0.380329 0.513297 O\n0.508113 0.631348 0.672703 O\n0.327297 0.491887 0.368652 O\n0.111855 0.619671 0.486703 O\n0.948654 0.153390 0.676497 O\n0.821923 0.397858 0.311472 O\n0.503194 0.230503 0.140586 O\n0.891280 0.805724 0.978351 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Y",
"P",
"O"
],
"chemical_system": "O-P-Y",
"density": 2.629135080497068,
"density_atomic": 0.06317235998786304,
"volume": 1646.2896117856124,
"volume_molar": 9.532872859517992,
"formula_full": "Y8 P24 O72",
"formula_reduced": "Y(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -851.5116342700001,
"energy_per_atom": -8.18761186798077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.04763427,
"band_gap": 5.688899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0408253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.970000Z",
"spacegroup": 148
},
{
"id": "mp-761608",
"created_at": "2022-09-04T14:42:23.548484Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-1.536198 2.456234 2.896774\n-1.531740 2.449140 -2.888505\n-7.107807 -4.445326 0.000026\nLi Co Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.249206 Li\n0.499999 0.999999 0.750007 Li\n0.499997 0.500000 0.998658 Li\n0.999997 0.999999 0.499015 Li\n0.999990 0.500000 0.749616 Co\n0.499999 0.999999 0.250505 Co\n0.499999 0.500003 0.500774 Ni\n0.000007 0.000005 0.999295 Ni\n0.500000 0.999996 0.467321 O\n0.000018 0.499999 0.973305 O\n0.500004 0.000000 0.033196 O\n0.999984 0.500001 0.529075 O\n0.999999 0.000001 0.241041 O\n0.500004 0.500001 0.736988 O\n0.500000 0.499999 0.263220 O\n0.000002 0.999998 0.758777 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.62769515149825,
"density_atomic": 0.11403682264420431,
"volume": 140.30555770498896,
"volume_molar": 5.280873861935913,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -97.83305963,
"energy_per_atom": -6.114566226875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.97905963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.450163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.995000Z",
"spacegroup": 119
},
{
"id": "mp-1224938",
"created_at": "2022-09-04T14:42:23.564902Z",
"structure_string": "Fe6 Mo12 Pd2 N4\n1.0\n6.691839 0.000000 0.000000\n0.000000 6.689512 0.000000\n0.000000 0.037980 6.732088\nFe Mo Pd N\n6 12 2 4\ndirect\n0.819232 0.677874 0.566293 Fe\n0.319232 0.322126 0.433707 Fe\n0.067929 0.561078 0.331387 Fe\n0.428495 0.080389 0.200045 Fe\n0.567929 0.438922 0.668613 Fe\n0.928495 0.919611 0.799955 Fe\n0.623336 0.045411 0.544278 Mo\n0.123336 0.954589 0.455722 Mo\n0.878623 0.554978 0.954598 Mo\n0.378623 0.445022 0.045402 Mo\n0.202507 0.619501 0.695695 Mo\n0.292459 0.126357 0.793795 Mo\n0.792459 0.873643 0.206205 Mo\n0.702507 0.380499 0.304305 Mo\n0.054165 0.211505 0.133368 Mo\n0.950790 0.298984 0.623268 Mo\n0.554165 0.788495 0.866632 Mo\n0.450790 0.701016 0.376732 Mo\n0.686257 0.184768 0.935073 Pd\n0.186257 0.815232 0.064927 Pd\n0.373248 0.873712 0.626542 N\n0.873248 0.126288 0.373458 N\n0.122958 0.375164 0.876872 N\n0.622958 0.624836 0.123128 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Mo",
"Pd",
"N"
],
"chemical_system": "Fe-Mo-N-Pd",
"density": 9.671418122003109,
"density_atomic": 0.0796382185489268,
"volume": 301.3628435856495,
"volume_molar": 7.561872766277685,
"formula_full": "Fe6 Mo12 Pd2 N4",
"formula_reduced": "Fe3Mo6PdN2",
"formula_anonymous": "AB2C3D6",
"energy": -229.88116438,
"energy_per_atom": -9.578381849166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.43716438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5654589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.778000Z",
"spacegroup": 4
},
{
"id": "mp-776240",
"created_at": "2022-09-04T14:42:23.592453Z",
"structure_string": "Li4 Co3 Sn3 Sb2 O16\n1.0\n3.088889 5.361337 0.000000\n-3.088889 5.361337 0.000000\n0.000000 0.095814 9.865198\nLi Co Sn Sb O\n4 3 3 2 16\ndirect\n0.666718 0.666718 0.102822 Li\n0.982685 0.982685 0.021563 Li\n0.990257 0.990257 0.501688 Li\n0.331360 0.331360 0.588948 Li\n0.829443 0.829443 0.786347 Co\n0.176046 0.658593 0.287992 Co\n0.658593 0.176046 0.287992 Co\n0.339541 0.832103 0.786593 Sn\n0.832103 0.339541 0.786593 Sn\n0.171429 0.171429 0.287207 Sn\n0.673540 0.673540 0.506901 Sb\n0.342167 0.342167 0.021316 Sb\n0.341916 0.833554 0.411898 O\n0.518467 0.518467 0.653155 O\n0.663710 0.663710 0.896961 O\n0.000871 0.000871 0.691984 O\n0.002741 0.002741 0.203959 O\n0.833554 0.341916 0.411898 O\n0.516358 0.959747 0.652622 O\n0.959747 0.516358 0.652622 O\n0.167889 0.167889 0.904225 O\n0.832867 0.832867 0.409369 O\n0.038240 0.477641 0.143772 O\n0.477641 0.038240 0.143772 O\n0.331055 0.331055 0.391842 O\n0.170558 0.665380 0.905192 O\n0.484550 0.484550 0.147754 O\n0.665380 0.170558 0.905192 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sn",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb-Sn",
"density": 5.387996675024994,
"density_atomic": 0.0856932907372081,
"volume": 326.74670046067416,
"volume_molar": 7.027552225141918,
"formula_full": "Li4 Co3 Sn3 Sb2 O16",
"formula_reduced": "Li4Co3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.0741322,
"energy_per_atom": -6.538361864285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.1681322,
"band_gap": 0.375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9977961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.678000Z",
"spacegroup": 8
},
{
"id": "mp-735132",
"created_at": "2022-09-04T14:42:23.604180Z",
"structure_string": "Na8 P8 O28\n1.0\n13.664229 0.000000 0.000000\n0.000000 7.042397 0.000000\n0.000000 0.979860 7.090250\nNa P O\n8 8 28\ndirect\n0.898187 0.542926 0.848937 Na\n0.398187 0.957074 0.151063 Na\n0.101813 0.457074 0.151063 Na\n0.601813 0.042926 0.848937 Na\n0.870722 0.159634 0.225847 Na\n0.370722 0.340366 0.774153 Na\n0.129278 0.840366 0.774153 Na\n0.629278 0.659634 0.225847 Na\n0.894883 0.658941 0.312507 P\n0.394883 0.841059 0.687493 P\n0.105117 0.341059 0.687493 P\n0.605117 0.158941 0.312507 P\n0.923343 0.078707 0.750537 P\n0.423343 0.421293 0.249463 P\n0.076657 0.921293 0.249463 P\n0.576657 0.578707 0.750537 P\n0.791693 0.739571 0.273145 O\n0.291693 0.760429 0.726855 O\n0.208307 0.260429 0.726855 O\n0.708307 0.239571 0.273145 O\n0.898328 0.582123 0.521707 O\n0.398328 0.917877 0.478293 O\n0.101672 0.417877 0.478293 O\n0.601672 0.082123 0.521707 O\n0.926846 0.516601 0.183094 O\n0.426846 0.983399 0.816906 O\n0.073154 0.483399 0.816906 O\n0.573154 0.016601 0.183094 O\n0.963233 0.848580 0.273824 O\n0.463233 0.651420 0.726176 O\n0.036767 0.151420 0.726176 O\n0.536767 0.348580 0.273824 O\n0.936581 0.866535 0.823912 O\n0.436581 0.633465 0.176088 O\n0.063419 0.133465 0.176088 O\n0.563419 0.366535 0.823912 O\n0.870942 0.196394 0.882148 O\n0.370942 0.303606 0.117852 O\n0.129058 0.803606 0.117852 O\n0.629058 0.696394 0.882148 O\n0.876023 0.092920 0.556268 O\n0.376023 0.407080 0.443732 O\n0.123977 0.907080 0.443732 O\n0.623977 0.592920 0.556268 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.1409783929700237,
"density_atomic": 0.06448897768541163,
"volume": 682.2871377282424,
"volume_molar": 9.338248141220415,
"formula_full": "Na8 P8 O28",
"formula_reduced": "Na2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -292.84871028,
"energy_per_atom": -6.655652506363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.61271028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0078488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.227000Z",
"spacegroup": 14
},
{
"id": "mp-1516822",
"created_at": "2022-09-04T14:42:23.522751Z",
"structure_string": "Sr1 Zn1 Se4 O12\n1.0\n0.000000 -3.723973 -4.254314\n0.000000 -3.723973 4.254314\n-7.519404 0.000000 0.000000\nSr Zn Se O\n1 1 4 12\ndirect\n0.553632 0.446368 0.500000 Sr\n0.989887 0.010113 -0.000000 Zn\n0.518095 0.959783 0.244189 Se\n0.518095 0.959783 0.755811 Se\n0.040217 0.481905 0.755811 Se\n0.040217 0.481905 0.244189 Se\n0.279534 0.340904 0.242568 O\n0.659096 0.720466 0.242568 O\n0.659096 0.720466 0.757432 O\n0.279534 0.340904 0.757432 O\n0.178390 0.821610 0.183155 O\n0.795606 0.204394 0.294914 O\n0.795606 0.204394 0.705086 O\n0.178390 0.821610 0.816845 O\n0.600693 0.044757 -0.000000 O\n0.444817 0.981949 0.500000 O\n0.955243 0.399307 0.000000 O\n0.018051 0.555183 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-Zn",
"density": 4.605855060155944,
"density_atomic": 0.07554800943798673,
"volume": 238.2590902646512,
"volume_molar": 7.971276549573752,
"formula_full": "Sr1 Zn1 Se4 O12",
"formula_reduced": "SrZn(SeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -97.01991606,
"energy_per_atom": -5.389995336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.77591606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.489000Z",
"spacegroup": 38
},
{
"id": "mp-1185504",
"created_at": "2022-09-04T14:42:23.548846Z",
"structure_string": "Lu1 Te1\n1.0\n2.015686 -3.491270 0.000000\n2.015686 3.491270 0.000000\n0.000000 0.000000 3.978724\nLu Te\n1 1\ndirect\n0.333333 0.666667 0.500000 Lu\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Lu",
"Te"
],
"chemical_system": "Lu-Te",
"density": 8.972026162786815,
"density_atomic": 0.03571493551734113,
"volume": 55.99898112734697,
"volume_molar": 16.86168733827335,
"formula_full": "Lu1 Te1",
"formula_reduced": "LuTe",
"formula_anonymous": "AB",
"energy": -10.34561647,
"energy_per_atom": -5.172808235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.92361647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7764289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.161000Z",
"spacegroup": 187
},
{
"id": "mp-1210747",
"created_at": "2022-09-04T14:42:23.554908Z",
"structure_string": "Li2 In1 Pb1\n1.0\n0.000000 3.607540 3.607540\n3.607540 0.000000 3.607540\n3.607540 3.607540 0.000000\nLi In Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Pb"
],
"chemical_system": "In-Li-Pb",
"density": 5.940125765417531,
"density_atomic": 0.0425987180753906,
"volume": 93.89953925188213,
"volume_molar": 14.136906066849484,
"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
"energy": -10.9315722,
"energy_per_atom": -2.73289305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.9315722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.039000Z",
"spacegroup": 216
},
{
"id": "mp-1100647",
"created_at": "2022-09-04T14:42:23.706910Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.446168 7.638479 0.000000\n-1.446168 7.638479 0.000000\n0.000000 0.751876 13.109646\nLi Mn Co O\n9 2 5 16\ndirect\n0.436316 0.436316 0.194022 Li\n0.314152 0.314152 0.569993 Li\n0.186139 0.186139 0.927372 Li\n0.064116 0.064116 0.315497 Li\n0.931756 0.931756 0.687587 Li\n0.811294 0.811294 0.061583 Li\n0.686598 0.686598 0.440725 Li\n0.565068 0.565068 0.805415 Li\n0.750797 0.750797 0.747202 Li\n0.000355 0.000355 0.997181 Mn\n0.370188 0.370188 0.864924 Mn\n0.875890 0.875890 0.378309 Co\n0.625576 0.625576 0.128764 Co\n0.503002 0.503002 0.500333 Co\n0.250768 0.250768 0.253717 Co\n0.130670 0.130670 0.636860 Co\n0.412028 0.412028 0.018337 O\n0.287856 0.287856 0.402485 O\n0.152046 0.152046 0.771592 O\n0.041388 0.041388 0.153571 O\n0.911197 0.911197 0.528293 O\n0.789845 0.789845 0.904093 O\n0.664274 0.664274 0.280697 O\n0.543015 0.543015 0.648404 O\n0.463740 0.463740 0.349457 O\n0.345513 0.345513 0.730037 O\n0.209276 0.209276 0.101317 O\n0.087040 0.087040 0.472812 O\n0.956278 0.956278 0.842701 O\n0.839800 0.839800 0.222626 O\n0.708590 0.708590 0.595442 O\n0.585427 0.585427 0.968651 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.145163621237207,
"density_atomic": 0.11048501566816993,
"volume": 289.6320356790157,
"volume_molar": 5.450640273326171,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.90812239,
"energy_per_atom": -6.4971288246875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.39012239,
"band_gap": 0.0651000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0007174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.098000Z",
"spacegroup": 8
}
]
}