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=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12182",
"results": [
{
"id": "mp-762197",
"created_at": "2022-09-04T14:48:31.112652Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.979233 0.000000 0.000000\n0.000000 7.979233 0.000000\n0.000000 0.000000 5.134095\nRb Al H N\n2 2 16 8\ndirect\n0.000000 0.500000 0.624042 Rb\n0.500000 0.000000 0.375958 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.214364 0.526675 0.140581 H\n0.459719 0.329894 0.604468 H\n0.026675 0.285636 0.140581 H\n0.670106 0.459719 0.395532 H\n0.329894 0.540281 0.395532 H\n0.973325 0.714364 0.140581 H\n0.540281 0.670106 0.604468 H\n0.785636 0.473325 0.140581 H\n0.714364 0.026675 0.859419 H\n0.959719 0.829894 0.395532 H\n0.526675 0.785636 0.859419 H\n0.170106 0.959719 0.604468 H\n0.829894 0.040281 0.604468 H\n0.473325 0.214364 0.859419 H\n0.040281 0.170106 0.395532 H\n0.285636 0.973325 0.859419 H\n0.472082 0.683746 0.773127 N\n0.316254 0.472082 0.226873 N\n0.683746 0.527918 0.226873 N\n0.527918 0.316254 0.773127 N\n0.972082 0.183746 0.226873 N\n0.816254 0.972082 0.773127 N\n0.183746 0.027918 0.773127 N\n0.027918 0.816254 0.226873 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.7936395888953975,
"density_atomic": 0.08565877057313603,
"volume": 326.87837815852623,
"volume_molar": 7.030384302396981,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -145.37976733,
"energy_per_atom": -5.192134547499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.49176733,
"band_gap": 2.5643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.841000Z",
"spacegroup": 85
},
{
"id": "mp-1977728",
"created_at": "2022-09-04T14:48:31.118504Z",
"structure_string": "Na2 Nb2 O6\n1.0\n2.839647 3.944307 2.813119\n2.839647 -3.944307 -2.813119\n2.839647 3.944307 -2.813119\nNa Nb O\n2 2 6\ndirect\n0.005060 0.250000 0.744940 Na\n0.994940 0.750000 0.255060 Na\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.435678 0.750000 0.814322 O\n0.564322 0.250000 0.185678 O\n0.500000 0.716742 0.283258 O\n0.000000 0.783258 0.716742 O\n0.500000 0.283258 0.716742 O\n0.000000 0.216742 0.283258 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 4.318768370504101,
"density_atomic": 0.07934450199245886,
"volume": 126.03267710912635,
"volume_molar": 7.589865219107889,
"formula_full": "Na2 Nb2 O6",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -80.72796319,
"energy_per_atom": -8.072796319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.60596319,
"band_gap": 1.6644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.043000Z",
"spacegroup": 74
},
{
"id": "mp-1215079",
"created_at": "2022-09-04T14:48:31.118781Z",
"structure_string": "Al2 N8 F24\n1.0\n0.000000 10.530466 10.530466\n10.530466 0.000000 10.530466\n10.530466 10.530466 0.000000\nAl N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.374105 0.374105 0.374105 N\n0.374105 0.374105 0.877685 N\n0.374105 0.877685 0.374105 N\n0.875895 0.875895 0.372315 N\n0.875895 0.875895 0.875895 N\n0.877685 0.374105 0.374105 N\n0.875895 0.372315 0.875895 N\n0.372315 0.875895 0.875895 N\n0.929751 0.307630 0.307630 F\n0.307630 0.929751 0.454989 F\n0.307630 0.454989 0.929751 F\n0.307630 0.929751 0.307630 F\n0.320249 0.942370 0.795011 F\n0.320249 0.942370 0.942370 F\n0.454989 0.307630 0.307630 F\n0.454989 0.307630 0.929751 F\n0.942370 0.320249 0.942370 F\n0.942370 0.320249 0.795011 F\n0.929751 0.307630 0.454989 F\n0.942370 0.795011 0.942370 F\n0.942370 0.795011 0.320249 F\n0.307630 0.454989 0.307630 F\n0.795011 0.942370 0.320249 F\n0.795011 0.942370 0.942370 F\n0.307630 0.307630 0.929751 F\n0.454989 0.929751 0.307630 F\n0.307630 0.307630 0.454989 F\n0.929751 0.454989 0.307630 F\n0.795011 0.320249 0.942370 F\n0.942370 0.942370 0.320249 F\n0.320249 0.795011 0.942370 F\n0.942370 0.942370 0.795011 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"N",
"F"
],
"chemical_system": "Al-F-N",
"density": 0.44223346299307065,
"density_atomic": 0.014558148686118651,
"volume": 2335.461790716519,
"volume_molar": 41.36611659793099,
"formula_full": "Al2 N8 F24",
"formula_reduced": "Al(NF3)4",
"formula_anonymous": "AB4C12",
"energy": -138.84638216,
"energy_per_atom": -4.083717122352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.75838216,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9970947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.591000Z",
"spacegroup": 227
},
{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
"energy_per_atom": -3.3201503896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.86503896,
"band_gap": 1.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-972117",
"created_at": "2022-09-04T14:48:31.130281Z",
"structure_string": "Sr4 Te4 O12\n1.0\n7.277201 0.000000 0.000000\n0.000000 6.930232 0.000000\n0.000000 5.261549 7.064170\nSr Te O\n4 4 12\ndirect\n0.627588 0.136397 0.132004 Sr\n0.127588 0.863603 0.367996 Sr\n0.372412 0.863603 0.867996 Sr\n0.872412 0.136397 0.632004 Sr\n0.830393 0.629888 0.105505 Te\n0.330393 0.370112 0.394495 Te\n0.169607 0.370112 0.894495 Te\n0.669607 0.629888 0.605505 Te\n0.818709 0.910764 0.479815 O\n0.318709 0.089236 0.020185 O\n0.181291 0.089236 0.520185 O\n0.681291 0.910764 0.979815 O\n0.906105 0.606183 0.321887 O\n0.406105 0.393817 0.178113 O\n0.093895 0.393817 0.678113 O\n0.593895 0.606183 0.821887 O\n0.031131 0.779309 0.938402 O\n0.531131 0.220691 0.561598 O\n0.968869 0.220691 0.061598 O\n0.468869 0.779309 0.438402 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.907402927114697,
"density_atomic": 0.056137970708966235,
"volume": 356.26510448133536,
"volume_molar": 10.727393035313542,
"formula_full": "Sr4 Te4 O12",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
"energy": -126.27207128,
"energy_per_atom": -6.313603564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.02807128,
"band_gap": 3.3613000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.108000Z",
"spacegroup": 14
},
{
"id": "mp-1209495",
"created_at": "2022-09-04T14:48:31.133073Z",
"structure_string": "Re12 Se16 Br12\n1.0\n9.294621 0.000000 0.000000\n1.216807 9.354191 0.000000\n1.475547 1.289093 13.080684\nRe Se Br\n12 16 12\ndirect\n0.690954 0.474275 0.946127 Re\n0.309046 0.525725 0.053873 Re\n0.478827 0.685829 0.933259 Re\n0.521173 0.314171 0.066741 Re\n0.443088 0.423091 0.881304 Re\n0.556912 0.576909 0.118696 Re\n0.888021 0.189462 0.501515 Re\n0.111979 0.810538 0.498485 Re\n0.832541 0.917591 0.507736 Re\n0.167459 0.082409 0.492264 Re\n0.990046 0.985599 0.643266 Re\n0.009954 0.014401 0.356734 Re\n0.601880 0.583757 0.770894 Se\n0.398120 0.416243 0.229106 Se\n0.954952 0.752087 0.371523 Se\n0.045048 0.247913 0.628477 Se\n0.641939 0.221051 0.901665 Se\n0.358061 0.778949 0.098335 Se\n0.282856 0.916510 0.358367 Se\n0.717144 0.083490 0.641633 Se\n0.258069 0.886657 0.629696 Se\n0.741931 0.113343 0.370304 Se\n0.236923 0.628595 0.879346 Se\n0.763077 0.371405 0.120654 Se\n0.934771 0.728151 0.645975 Se\n0.065229 0.271849 0.354025 Se\n0.725245 0.719509 0.990577 Se\n0.274755 0.280491 0.009423 Se\n0.640271 0.679439 0.266448 Br\n0.359729 0.320561 0.733552 Br\n0.976910 0.969495 0.837218 Br\n0.023090 0.030505 0.162782 Br\n0.600482 0.796792 0.515286 Br\n0.399518 0.203208 0.484714 Br\n0.951286 0.423958 0.864543 Br\n0.048714 0.576042 0.135457 Br\n0.449217 0.940698 0.845820 Br\n0.550783 0.059302 0.154180 Br\n0.738357 0.433064 0.503861 Br\n0.261643 0.566936 0.496139 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Re",
"Se",
"Br"
],
"chemical_system": "Br-Re-Se",
"density": 6.507187870835063,
"density_atomic": 0.03517155892619522,
"volume": 1137.2825436579847,
"volume_molar": 17.122188904498074,
"formula_full": "Re12 Se16 Br12",
"formula_reduced": "Re3Se4Br3",
"formula_anonymous": "A3B3C4",
"energy": -254.18060483,
"energy_per_atom": -6.3545151207499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.22060483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0291032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.084000Z",
"spacegroup": 2
},
{
"id": "mp-1175004",
"created_at": "2022-09-04T14:48:31.135110Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913098 0.000000 0.000000\n0.000000 8.282899 0.000000\n0.000000 4.049509 8.928713\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145406 0.669626 Li\n0.000000 0.519459 0.992843 Li\n0.000000 0.836048 0.337157 Li\n0.500000 0.672500 0.148846 Li\n0.500000 0.993280 0.506828 Li\n0.500000 0.332544 0.842100 Li\n0.500000 0.827964 0.835785 Li\n0.000000 0.991632 0.996970 Mn\n0.500000 0.498490 0.503749 Mn\n0.000000 0.327312 0.332447 Co\n0.000000 0.684106 0.675128 Co\n0.500000 0.174569 0.161901 Co\n0.000000 0.768348 0.001026 O\n0.000000 0.097961 0.325634 O\n0.000000 0.430090 0.646350 O\n0.500000 0.267886 0.495114 O\n0.500000 0.583411 0.820169 O\n0.500000 0.929761 0.148906 O\n0.000000 0.565451 0.355045 O\n0.000000 0.906467 0.660036 O\n0.000000 0.232235 0.007716 O\n0.500000 0.074359 0.853607 O\n0.500000 0.411869 0.177954 O\n0.500000 0.728852 0.505061 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.06390803478044,
"density_atomic": 0.11139992989364533,
"volume": 215.4399919543311,
"volume_molar": 5.405874820342706,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.08409259,
"energy_per_atom": -6.545170524583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.59009259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0066466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.269000Z",
"spacegroup": 6
},
{
"id": "mp-972984",
"created_at": "2022-09-04T14:48:31.136889Z",
"structure_string": "Ho1 Er1 Al2\n1.0\n0.000000 3.569902 3.569902\n3.569902 0.000000 3.569902\n3.569902 3.569902 0.000000\nHo Er Al\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Er",
"Al"
],
"chemical_system": "Al-Er-Ho",
"density": 7.047075990368399,
"density_atomic": 0.04396034714045871,
"volume": 90.99109220451578,
"volume_molar": 13.69902912904332,
"formula_full": "Ho1 Er1 Al2",
"formula_reduced": "HoErAl2",
"formula_anonymous": "ABC2",
"energy": -18.21001763,
"energy_per_atom": -4.5525044075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.21001763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.447000Z",
"spacegroup": 225
},
{
"id": "mp-1225189",
"created_at": "2022-09-04T14:48:31.146886Z",
"structure_string": "Fe1 Mo1 O1\n1.0\n1.452641 -2.516049 0.000000\n1.452641 2.516049 0.000000\n0.000000 0.000000 5.095117\nFe Mo O\n1 1 1\ndirect\n0.000000 0.000000 0.790765 Fe\n0.666667 0.333333 0.215252 Mo\n0.333333 0.666667 0.493984 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 7.480646410363656,
"density_atomic": 0.08054891695753622,
"volume": 37.2444486321466,
"volume_molar": 7.476377073045877,
"formula_full": "Fe1 Mo1 O1",
"formula_reduced": "FeMoO",
"formula_anonymous": "ABC",
"energy": -23.70245142,
"energy_per_atom": -7.90081714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.55745142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.207000Z",
"spacegroup": 156
},
{
"id": "mp-1104241",
"created_at": "2022-09-04T14:48:31.148386Z",
"structure_string": "Li4 Mg2 H8\n1.0\n0.000000 0.000000 2.924929\n4.923627 0.000000 0.000000\n0.000000 9.300540 0.000000\nLi Mg H\n4 2 8\ndirect\n0.500000 0.982448 0.289465 Li\n0.500000 0.017552 0.710535 Li\n0.500000 0.482448 0.210535 Li\n0.500000 0.517552 0.789465 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.705988 0.587110 H\n0.500000 0.294012 0.412890 H\n0.500000 0.205988 0.912890 H\n0.500000 0.794012 0.087110 H\n0.000000 0.717857 0.322984 H\n0.000000 0.282143 0.677016 H\n0.000000 0.217857 0.177016 H\n0.000000 0.782143 0.822984 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mg",
"H"
],
"chemical_system": "H-Li-Mg",
"density": 1.0468294422607662,
"density_atomic": 0.10452481263375916,
"volume": 133.93948907666652,
"volume_molar": 5.761446118158345,
"formula_full": "Li4 Mg2 H8",
"formula_reduced": "Li2MgH4",
"formula_anonymous": "AB2C4",
"energy": -43.44244692,
"energy_per_atom": -3.103031922857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.01044692,
"band_gap": 3.8467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.687000Z",
"spacegroup": 55
},
{
"id": "mp-256",
"created_at": "2022-09-04T14:48:31.151858Z",
"structure_string": "La1 N1\n1.0\n0.000000 2.654574 2.654574\n2.654574 0.000000 2.654574\n2.654574 2.654574 0.000000\nLa N\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"La",
"N"
],
"chemical_system": "La-N",
"density": 6.786981166317754,
"density_atomic": 0.053458342698503365,
"volume": 37.412308332858075,
"volume_molar": 11.265109346849613,
"formula_full": "La1 N1",
"formula_reduced": "LaN",
"formula_anonymous": "AB",
"energy": -16.24841847,
"energy_per_atom": -8.124209235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.88741847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.827000Z",
"spacegroup": 225
},
{
"id": "mp-757129",
"created_at": "2022-09-04T14:48:31.154138Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.000000 5.446146 8.260205\n2.701006 0.000000 8.260205\n2.701006 5.446146 0.000000\nLi Fe C O\n4 2 4 12\ndirect\n0.792753 0.565553 0.122877 Li\n0.127123 0.731183 0.457247 Li\n0.684447 0.457247 0.731183 Li\n0.518817 0.122877 0.565553 Li\n0.328193 0.171807 0.171807 Fe\n0.078193 0.921807 0.921807 Fe\n0.311933 0.981934 0.620883 C\n0.629117 0.164750 0.938067 C\n0.268066 0.938067 0.164750 C\n0.085250 0.620883 0.981934 C\n0.459831 0.728425 0.536918 O\n0.055356 0.190095 0.864935 O\n0.427017 0.014702 0.454375 O\n0.795625 0.146095 0.822983 O\n0.385065 0.360386 0.194644 O\n0.713082 0.975175 0.790169 O\n0.521575 0.790169 0.975175 O\n0.059905 0.194644 0.360386 O\n0.235298 0.822983 0.146095 O\n0.103905 0.454375 0.014702 O\n0.889614 0.864935 0.190095 O\n0.274825 0.536918 0.728425 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.593064538079948,
"density_atomic": 0.0905288556989501,
"volume": 243.01643746785086,
"volume_molar": 6.652178151932436,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.33523125,
"energy_per_atom": -7.469783238636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.57923125,
"band_gap": 3.515000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.041000Z",
"spacegroup": 43
}
]
}