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=formation_energy_per_atom&page=102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=100",
"results": [
{
"id": "mp-759020",
"created_at": "2022-09-04T14:48:14.945347Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n5.097596 -6.931621 0.000000\n5.097596 6.931621 0.000000\n-4.327899 0.000000 7.436541\nLi Fe Si O\n6 6 6 24\ndirect\n0.772993 0.944116 0.542017 Li\n0.055884 0.457983 0.227007 Li\n0.457983 0.227007 0.055884 Li\n0.542017 0.772993 0.944116 Li\n0.944116 0.542017 0.772993 Li\n0.227007 0.055884 0.457983 Li\n0.423148 0.607209 0.199004 Fe\n0.392791 0.800996 0.576852 Fe\n0.800996 0.576852 0.392791 Fe\n0.199004 0.423148 0.607209 Fe\n0.607209 0.199004 0.423148 Fe\n0.576852 0.392791 0.800996 Fe\n0.266089 0.868450 0.095116 Si\n0.904884 0.733911 0.131550 Si\n0.131550 0.904884 0.733911 Si\n0.868450 0.095116 0.266089 Si\n0.095116 0.266089 0.868450 Si\n0.733911 0.131550 0.904884 Si\n0.050586 0.738623 0.036806 O\n0.963194 0.949414 0.261377 O\n0.380814 0.750877 0.069872 O\n0.930128 0.619186 0.249123 O\n0.299850 0.355382 0.025471 O\n0.663032 0.704894 0.362544 O\n0.249123 0.930128 0.619186 O\n0.295106 0.637456 0.336968 O\n0.644618 0.974529 0.700150 O\n0.974529 0.700150 0.644618 O\n0.637456 0.336968 0.295106 O\n0.261377 0.963194 0.949414 O\n0.738623 0.036806 0.050586 O\n0.362544 0.663032 0.704894 O\n0.025471 0.299850 0.355382 O\n0.355382 0.025471 0.299850 O\n0.704894 0.362544 0.663032 O\n0.750877 0.069872 0.380814 O\n0.336968 0.295106 0.637456 O\n0.700150 0.644618 0.974529 O\n0.069872 0.380814 0.750877 O\n0.619186 0.249123 0.930128 O\n0.036806 0.050586 0.738623 O\n0.949414 0.261377 0.963194 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9360532497001746,
"density_atomic": 0.07991864205488453,
"volume": 525.5344550418698,
"volume_molar": 7.5353391964096,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -318.14006967,
"energy_per_atom": -7.5747635635714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.11606967,
"band_gap": 2.2198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0225229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.133000Z",
"spacegroup": 148
},
{
"id": "mp-1203331",
"created_at": "2022-09-04T14:48:15.298855Z",
"structure_string": "Hf8 Ni12 As12\n1.0\n3.749880 0.000000 0.000000\n0.000000 10.405342 0.000000\n0.000000 0.000000 12.724040\nHf Ni As\n8 12 12\ndirect\n0.250000 0.333215 0.994718 Hf\n0.250000 0.166785 0.494718 Hf\n0.750000 0.666785 0.005282 Hf\n0.750000 0.833215 0.505282 Hf\n0.250000 0.427381 0.709520 Hf\n0.250000 0.072619 0.209520 Hf\n0.750000 0.572619 0.290480 Hf\n0.750000 0.927381 0.790480 Hf\n0.250000 0.903324 0.984769 Ni\n0.250000 0.596676 0.484769 Ni\n0.750000 0.096676 0.015231 Ni\n0.750000 0.403324 0.515231 Ni\n0.250000 0.137662 0.717487 Ni\n0.250000 0.362338 0.217487 Ni\n0.750000 0.862338 0.282513 Ni\n0.750000 0.637662 0.782513 Ni\n0.250000 0.775289 0.166432 Ni\n0.250000 0.724711 0.666432 Ni\n0.750000 0.224711 0.833568 Ni\n0.750000 0.275289 0.333568 Ni\n0.250000 0.101521 0.898111 As\n0.250000 0.398479 0.398111 As\n0.750000 0.898479 0.101889 As\n0.750000 0.601521 0.601889 As\n0.250000 0.739468 0.857286 As\n0.250000 0.760532 0.357286 As\n0.750000 0.260532 0.142714 As\n0.750000 0.239468 0.642714 As\n0.250000 0.553581 0.125357 As\n0.250000 0.946419 0.625357 As\n0.750000 0.446419 0.874643 As\n0.750000 0.053581 0.374643 As\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"As"
],
"chemical_system": "As-Hf-Ni",
"density": 10.138629718884989,
"density_atomic": 0.06445420016678717,
"volume": 496.4765665727614,
"volume_molar": 9.343286774820875,
"formula_full": "Hf8 Ni12 As12",
"formula_reduced": "Hf2(NiAs)3",
"formula_anonymous": "A2B3C3",
"energy": -227.47646936,
"energy_per_atom": -7.1086396675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.47646936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.457000Z",
"spacegroup": 62
},
{
"id": "mp-646450",
"created_at": "2022-09-04T14:48:16.353942Z",
"structure_string": "Tb4 Co4 Sn4\n1.0\n4.580956 0.000000 0.000000\n0.000000 7.290480 0.000000\n0.000000 0.000000 7.394202\nTb Co Sn\n4 4 4\ndirect\n0.750000 0.300513 0.526360 Tb\n0.250000 0.800513 0.973640 Tb\n0.750000 0.199487 0.026360 Tb\n0.250000 0.699487 0.473640 Tb\n0.750000 0.939343 0.349662 Co\n0.750000 0.560657 0.849662 Co\n0.250000 0.439343 0.150338 Co\n0.250000 0.060657 0.650338 Co\n0.250000 0.392256 0.797905 Sn\n0.750000 0.892256 0.702095 Sn\n0.250000 0.107744 0.297905 Sn\n0.750000 0.607744 0.202095 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tb",
"density": 9.052719418871545,
"density_atomic": 0.04859344531444821,
"volume": 246.94688599147466,
"volume_molar": 12.392907564036104,
"formula_full": "Tb4 Co4 Sn4",
"formula_reduced": "TbCoSn",
"formula_anonymous": "ABC",
"energy": -68.85379688,
"energy_per_atom": -5.737816406666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.85379688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2374534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:53.930000Z",
"spacegroup": 62
},
{
"id": "mp-1363159",
"created_at": "2022-09-04T14:48:16.406712Z",
"structure_string": "Ca8 Sn16 O32\n1.0\n3.215464 5.876879 0.000000\n-3.215464 5.876879 0.000000\n0.000000 5.564244 23.926009\nCa Sn O\n8 16 32\ndirect\n0.655641 0.655641 0.032026 Ca\n0.125846 0.125846 0.124905 Ca\n0.900158 0.900158 0.280162 Ca\n0.368223 0.368223 0.377286 Ca\n0.624931 0.624931 0.625788 Ca\n0.498540 0.498540 0.501033 Ca\n0.881640 0.881640 0.873307 Ca\n0.753377 0.753377 0.750065 Ca\n0.623843 0.125919 0.126419 Sn\n0.243453 0.243453 0.260185 Sn\n0.125919 0.623843 0.126419 Sn\n0.152325 0.152325 0.534085 Sn\n0.866611 0.370525 0.376210 Sn\n0.594958 0.594958 0.212731 Sn\n0.405937 0.405937 0.785689 Sn\n0.370525 0.866611 0.376210 Sn\n0.124836 0.625138 0.625322 Sn\n0.842846 0.842846 0.468087 Sn\n0.625138 0.124836 0.625322 Sn\n0.880244 0.381514 0.875588 Sn\n0.381514 0.880244 0.875588 Sn\n0.098702 0.098702 0.717531 Sn\n0.000381 0.000381 0.009107 Sn\n0.350601 0.350601 0.961716 Sn\n0.273269 0.808585 0.070158 O\n0.924585 0.924585 0.175606 O\n0.808585 0.273269 0.070158 O\n0.828833 0.828833 0.074951 O\n0.437781 0.437781 0.170014 O\n0.521386 0.051155 0.319933 O\n0.461526 0.941649 0.173128 O\n0.169427 0.169427 0.418538 O\n0.051155 0.521386 0.319933 O\n0.322487 0.322487 0.084293 O\n0.066345 0.066345 0.325239 O\n0.941649 0.461526 0.173128 O\n0.788007 0.300384 0.568909 O\n0.670144 0.670144 0.423582 O\n0.695678 0.207085 0.431989 O\n0.428230 0.428230 0.668426 O\n0.300384 0.788007 0.568909 O\n0.564491 0.564491 0.333678 O\n0.327463 0.327463 0.576564 O\n0.207085 0.695678 0.431989 O\n0.923795 0.923795 0.672750 O\n0.039597 0.557576 0.818443 O\n0.950619 0.462616 0.680743 O\n0.682349 0.682349 0.925669 O\n0.557576 0.039597 0.818443 O\n0.822259 0.822259 0.581248 O\n0.590324 0.590324 0.826903 O\n0.462616 0.950619 0.680743 O\n0.192966 0.192966 0.918469 O\n0.213932 0.699595 0.922468 O\n0.079619 0.079619 0.831742 O\n0.699595 0.213932 0.922468 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.016877985177718,
"density_atomic": 0.06192947080152221,
"volume": 904.2544571303447,
"volume_molar": 9.724192185172004,
"formula_full": "Ca8 Sn16 O32",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -366.16423446,
"energy_per_atom": -6.538647043928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.18023446,
"band_gap": 1.4426000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.464000Z",
"spacegroup": 8
},
{
"id": "mp-1221694",
"created_at": "2022-09-04T14:48:16.532386Z",
"structure_string": "Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 0.585309 Sr\n0.582933 0.935649 0.914388 Sr\n0.325499 0.367159 0.834566 H\n0.824602 0.133059 0.665171 H\n0.674501 0.132841 0.334566 H\n0.175398 0.366941 0.165171 H\n0.674501 0.632841 0.165434 H\n0.175398 0.866941 0.334829 H\n0.325499 0.867159 0.665434 H\n0.824602 0.633059 0.834829 H\n0.363353 0.148849 0.822524 H\n0.863248 0.350538 0.677833 H\n0.636647 0.351151 0.322524 H\n0.136752 0.149462 0.177833 H\n0.636647 0.851151 0.177476 H\n0.136752 0.649462 0.322167 H\n0.363353 0.648849 0.677476 H\n0.863248 0.850538 0.822167 H\n0.374361 0.251093 0.571316 H\n0.869452 0.245697 0.926814 H\n0.625639 0.248907 0.071316 H\n0.130548 0.254303 0.426814 H\n0.625639 0.748907 0.428684 H\n0.130548 0.754303 0.073186 H\n0.374361 0.751093 0.928684 H\n0.869452 0.745697 0.573186 H\n0.522492 0.369403 0.944927 H\n0.024463 0.133102 0.556654 H\n0.477508 0.130597 0.444927 H\n0.975537 0.366898 0.056654 H\n0.477508 0.630597 0.055073 H\n0.975537 0.866898 0.443346 H\n0.522492 0.869403 0.555073 H\n0.024463 0.633102 0.943346 H\n0.020599 0.229624 0.633189 H\n0.520001 0.270985 0.867336 H\n0.979401 0.270376 0.133189 H\n0.479999 0.229015 0.367336 H\n0.979401 0.770376 0.366811 H\n0.479999 0.729015 0.132664 H\n0.020599 0.729624 0.866811 H\n0.520001 0.770985 0.632664 H\n0.184817 0.125641 0.664508 H\n0.683388 0.376331 0.836132 H\n0.815183 0.374359 0.164508 H\n0.316612 0.123669 0.336132 H\n0.815183 0.874359 0.335492 H\n0.316612 0.623669 0.163868 H\n0.184817 0.625641 0.835492 H\n0.683388 0.876331 0.663868 H\n0.494843 0.137940 0.929444 H\n0.995457 0.361665 0.570383 H\n0.505157 0.362060 0.429444 H\n0.004543 0.138335 0.070383 H\n0.505157 0.862060 0.070556 H\n0.004543 0.638335 0.429617 H\n0.494843 0.637940 0.570556 H\n0.995457 0.861665 0.929617 H\n0.188132 0.372173 0.655205 H\n0.688699 0.128032 0.844645 H\n0.811868 0.127827 0.155205 H\n0.311301 0.371968 0.344645 H\n0.811868 0.627827 0.344795 H\n0.311301 0.871968 0.155355 H\n0.188132 0.872173 0.844795 H\n0.688699 0.628032 0.655355 H\n0.230415 0.633746 0.011542 H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 O\n0.507206 0.746547 0.915048 O\n0.002863 0.756607 0.583804 O\n0.266096 0.066773 0.661361 O\n0.763007 0.435193 0.839505 O\n0.733904 0.433227 0.161361 O\n0.236993 0.064807 0.339505 O\n0.733904 0.933227 0.338639 O\n0.236993 0.564807 0.160495 O\n0.266096 0.566773 0.838639 O\n0.763007 0.935193 0.660495 O\n0.241796 0.366214 0.794227 O\n0.743268 0.134797 0.706264 O\n0.758204 0.133786 0.294227 O\n0.256732 0.365203 0.206264 O\n0.758204 0.633786 0.205773 O\n0.256732 0.865203 0.293736 O\n0.241796 0.866214 0.705773 O\n0.743268 0.634797 0.793736 O\n0.392619 0.376619 0.928568 O\n0.896125 0.126752 0.574630 O\n0.607381 0.123381 0.428568 O\n0.103875 0.373248 0.074630 O\n0.607381 0.623381 0.071432 O\n0.103875 0.873248 0.425370 O\n0.392619 0.876619 0.571432 O\n0.896125 0.626752 0.925370 O\n0.248702 0.565088 0.000432 O\n0.751298 0.934912 0.500432 O\n0.751298 0.434912 0.999568 O\n0.248702 0.065088 0.499568 O\n0.095724 0.264321 0.667386 O\n0.596164 0.236870 0.833054 O\n0.904276 0.235679 0.167386 O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Na",
"Sr",
"H",
"Pd",
"O"
],
"chemical_system": "H-Na-O-Pd-Sr",
"density": 3.6694013964604086,
"density_atomic": 0.09043704586732366,
"volume": 1901.875479793246,
"volume_molar": 6.6589313065741065,
"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
"formula_anonymous": "AB2C6D17E17",
"energy": -969.43053964,
"energy_per_atom": -5.636224067674418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.71453964,
"band_gap": 1.5143999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
},
{
"id": "mp-1226773",
"created_at": "2022-09-04T14:48:16.565666Z",
"structure_string": "Cd1 Ag2 Sn1 S4\n1.0\n4.142784 0.000000 0.000000\n0.000000 6.828983 0.000000\n0.000000 0.015098 7.245203\nCd Ag Sn S\n1 2 1 4\ndirect\n0.000000 0.118697 0.169264 Cd\n0.500000 0.123759 0.658033 Ag\n0.500000 0.642640 0.328746 Ag\n0.000000 0.637483 0.848645 Sn\n0.500000 0.506710 0.677457 S\n0.000000 0.503776 0.157476 S\n0.500000 0.011414 0.331267 S\n0.000000 0.990720 0.829111 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Ag",
"Sn",
"S"
],
"chemical_system": "Ag-Cd-S-Sn",
"density": 4.659150342317154,
"density_atomic": 0.039029330975737964,
"volume": 204.97404900363492,
"volume_molar": 15.429782190587842,
"formula_full": "Cd1 Ag2 Sn1 S4",
"formula_reduced": "CdAg2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -31.47121023,
"energy_per_atom": -3.93390127875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.45921023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.002000Z",
"spacegroup": 6
},
{
"id": "mp-1105662",
"created_at": "2022-09-04T14:48:14.816977Z",
"structure_string": "Sm4 Ge8 Ir4\n1.0\n-2.174565 4.496688 8.124273\n2.174565 -4.496688 8.124273\n2.174565 4.496688 -8.124273\nSm Ge Ir\n4 8 4\ndirect\n0.260319 0.000000 0.260319 Sm\n0.739681 0.000000 0.739681 Sm\n0.293709 0.793709 0.500000 Sm\n0.706291 0.206291 0.500000 Sm\n0.921561 0.421561 0.500000 Ge\n0.078439 0.578439 0.500000 Ge\n0.422654 0.422654 0.000000 Ge\n0.577346 0.577346 0.000000 Ge\n0.046216 0.199686 0.846530 Ge\n0.953784 0.800314 0.153470 Ge\n0.353155 0.199686 0.153470 Ge\n0.646845 0.800314 0.846530 Ge\n0.102435 0.353669 0.748766 Ir\n0.897565 0.646330 0.251234 Ir\n0.604904 0.353669 0.251234 Ir\n0.395096 0.646331 0.748766 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Sm",
"density": 10.197459300424171,
"density_atomic": 0.05035125893263613,
"volume": 317.7676256596892,
"volume_molar": 11.960258566835225,
"formula_full": "Sm4 Ge8 Ir4",
"formula_reduced": "SmGe2Ir",
"formula_anonymous": "ABC2",
"energy": -104.13984242,
"energy_per_atom": -6.50874015125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.13984242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.479000Z",
"spacegroup": 71
},
{
"id": "mp-775491",
"created_at": "2022-09-04T14:48:14.817487Z",
"structure_string": "Li9 Mn15 Co6 O36\n1.0\n4.470268 2.607909 0.000000\n-4.470268 2.607909 0.000000\n0.000000 0.335742 29.149393\nLi Mn Co O\n9 15 6 36\ndirect\n0.842246 0.159206 0.751303 Li\n0.840794 0.157754 0.248697 Li\n0.510692 0.828923 0.417581 Li\n0.831184 0.503557 0.914398 Li\n0.171077 0.489308 0.582419 Li\n0.496443 0.168816 0.085602 Li\n0.486023 0.835382 0.166621 Li\n0.164618 0.513977 0.833379 Li\n0.819917 0.180083 0.500000 Li\n0.174750 0.825250 0.000000 Mn\n0.844456 0.486756 0.666709 Mn\n0.513244 0.155544 0.333291 Mn\n0.835645 0.164355 0.000000 Mn\n0.499944 0.831164 0.666750 Mn\n0.835188 0.508605 0.166449 Mn\n0.168836 0.500056 0.333250 Mn\n0.491395 0.164812 0.833551 Mn\n0.837325 0.842032 0.084924 Mn\n0.160973 0.839027 0.500000 Mn\n0.503310 0.517520 0.247984 Mn\n0.482480 0.496690 0.752016 Mn\n0.157968 0.162675 0.915076 Mn\n0.153781 0.168182 0.418556 Mn\n0.831818 0.846219 0.581444 Mn\n0.155943 0.178852 0.166413 Co\n0.821148 0.844057 0.833587 Co\n0.492513 0.507487 0.500000 Co\n0.501553 0.498447 0.000000 Co\n0.174494 0.155996 0.666668 Co\n0.844004 0.825506 0.333332 Co\n0.150924 0.129275 0.042293 O\n0.142330 0.459595 0.960430 O\n0.870725 0.849076 0.957707 O\n0.140515 0.472273 0.201996 O\n0.783164 0.796209 0.707452 O\n0.868552 0.163690 0.624525 O\n0.535437 0.547327 0.626038 O\n0.818141 0.156720 0.868045 O\n0.843280 0.181859 0.131955 O\n0.452673 0.464563 0.373962 O\n0.137865 0.859196 0.130239 O\n0.537965 0.833856 0.291302 O\n0.203791 0.216836 0.292548 O\n0.540405 0.857670 0.039570 O\n0.850401 0.518805 0.036023 O\n0.468312 0.798375 0.535828 O\n0.527727 0.859485 0.798004 O\n0.779427 0.500358 0.796556 O\n0.166144 0.462035 0.708698 O\n0.481195 0.149599 0.963977 O\n0.805902 0.801870 0.206580 O\n0.528940 0.173445 0.701770 O\n0.499642 0.220573 0.203444 O\n0.201625 0.531688 0.464172 O\n0.454467 0.170475 0.463269 O\n0.550523 0.518500 0.124908 O\n0.836310 0.131448 0.375475 O\n0.157249 0.801611 0.631509 O\n0.481500 0.449477 0.875092 O\n0.198389 0.842751 0.368491 O\n0.140804 0.862135 0.869761 O\n0.198130 0.194098 0.793420 O\n0.826555 0.471060 0.298230 O\n0.134666 0.130498 0.540208 O\n0.829525 0.545533 0.536731 O\n0.869502 0.865334 0.459792 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.4371843734169305,
"density_atomic": 0.09710876493249475,
"volume": 679.6502874470699,
"volume_molar": 6.201438937243509,
"formula_full": "Li9 Mn15 Co6 O36",
"formula_reduced": "Li3Mn5(CoO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -498.09256064,
"energy_per_atom": -7.546856979393939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.51256064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 77.9951616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.778000Z",
"spacegroup": 5
},
{
"id": "mp-1066581",
"created_at": "2022-09-04T14:48:14.819606Z",
"structure_string": "V1 Ga1 Fe1 Co1\n1.0\n0.000000 2.868984 2.868984\n2.868984 0.000000 2.868984\n2.868984 2.868984 0.000000\nV Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"V",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-V",
"density": 8.277895572126218,
"density_atomic": 0.08469262951505399,
"volume": 47.229611630950785,
"volume_molar": 7.110584232042971,
"formula_full": "V1 Ga1 Fe1 Co1",
"formula_reduced": "VGaFeCo",
"formula_anonymous": "ABCD",
"energy": -28.79978646,
"energy_per_atom": -7.199946615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.79978646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9927187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.523000Z",
"spacegroup": 216
},
{
"id": "mp-864961",
"created_at": "2022-09-04T14:48:14.826121Z",
"structure_string": "Be2 Pd1 Pt1\n1.0\n0.000000 2.840496 2.840496\n2.840496 0.000000 2.840496\n2.840496 2.840496 0.000000\nBe Pd Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Pd",
"Pt"
],
"chemical_system": "Be-Pd-Pt",
"density": 11.575665578068064,
"density_atomic": 0.08726647819710057,
"volume": 45.83661541795668,
"volume_molar": 6.900863750223034,
"formula_full": "Be2 Pd1 Pt1",
"formula_reduced": "Be2PdPt",
"formula_anonymous": "ABC2",
"energy": -21.46595324,
"energy_per_atom": -5.36648831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.46595324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.685000Z",
"spacegroup": 225
},
{
"id": "mp-759483",
"created_at": "2022-09-04T14:48:14.826127Z",
"structure_string": "Mn4 Ni2 P6 O24\n1.0\n7.275481 -4.276815 0.000000\n7.275481 4.276815 0.000000\n4.761400 0.000000 6.967987\nMn Ni P O\n4 2 6 24\ndirect\n0.141954 0.141954 0.141954 Mn\n0.358046 0.358046 0.358046 Mn\n0.641954 0.641954 0.641954 Mn\n0.858046 0.858046 0.858046 Mn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.042741 0.457259 P\n0.042741 0.457259 0.750000 P\n0.457259 0.750000 0.042741 P\n0.542741 0.250000 0.957259 P\n0.957259 0.542741 0.250000 P\n0.250000 0.957259 0.542741 P\n0.313868 0.114926 0.508712 O\n0.508712 0.313868 0.114926 O\n0.911198 0.057378 0.256872 O\n0.114926 0.508712 0.313868 O\n0.813868 0.008712 0.614926 O\n0.588802 0.243128 0.442622 O\n0.057378 0.256872 0.911198 O\n0.243128 0.442622 0.588802 O\n0.385074 0.186132 0.991288 O\n0.442622 0.588802 0.243128 O\n0.743128 0.088802 0.942622 O\n0.991288 0.385074 0.186132 O\n0.008712 0.614926 0.813868 O\n0.256872 0.911198 0.057378 O\n0.557378 0.411198 0.756872 O\n0.614926 0.813868 0.008712 O\n0.756872 0.557378 0.411198 O\n0.942622 0.743128 0.088802 O\n0.411198 0.756872 0.557378 O\n0.186132 0.991288 0.385074 O\n0.885074 0.491288 0.686132 O\n0.088802 0.942622 0.743128 O\n0.491288 0.686132 0.885074 O\n0.686132 0.885074 0.491288 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Mn-Ni-O-P",
"density": 3.473130907927363,
"density_atomic": 0.08302005138728938,
"volume": 433.6301820876939,
"volume_molar": 7.253838873101455,
"formula_full": "Mn4 Ni2 P6 O24",
"formula_reduced": "Mn2Ni(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -281.19481191,
"energy_per_atom": -7.8109669975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.95281191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9959232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.421000Z",
"spacegroup": 167
},
{
"id": "mp-1043461",
"created_at": "2022-09-04T14:48:10.952624Z",
"structure_string": "Ni4 Sb4 P8 O36\n1.0\n6.398521 0.000000 0.000000\n0.000000 7.881027 0.000000\n0.000000 0.000000 14.069832\nNi Sb P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.652136 0.876697 Sb\n0.250000 0.347864 0.123303 Sb\n0.250000 0.152136 0.623303 Sb\n0.750000 0.847864 0.376697 Sb\n0.250000 0.655032 0.940421 P\n0.750000 0.344968 0.059579 P\n0.750000 0.155032 0.559579 P\n0.250000 0.844968 0.440421 P\n0.750000 0.606984 0.685567 P\n0.250000 0.393016 0.314433 P\n0.250000 0.106984 0.814433 P\n0.750000 0.893016 0.185567 P\n0.449761 0.406195 0.374025 O\n0.949761 0.593805 0.625975 O\n0.550239 0.906195 0.125975 O\n0.050239 0.093805 0.874025 O\n0.550239 0.593805 0.625975 O\n0.050239 0.406195 0.374025 O\n0.449761 0.093805 0.874025 O\n0.949761 0.906195 0.125975 O\n0.250000 0.665060 0.482119 O\n0.750000 0.334940 0.517881 O\n0.750000 0.165060 0.017881 O\n0.250000 0.834940 0.982119 O\n0.750000 0.854730 0.953551 O\n0.250000 0.145270 0.046449 O\n0.250000 0.354730 0.546449 O\n0.750000 0.645270 0.453551 O\n0.750000 0.775168 0.747630 O\n0.250000 0.224832 0.252370 O\n0.250000 0.275168 0.752370 O\n0.750000 0.724832 0.247630 O\n0.060093 0.869270 0.373336 O\n0.560093 0.130730 0.626664 O\n0.939907 0.369270 0.126664 O\n0.439907 0.630730 0.873336 O\n0.939907 0.130730 0.626664 O\n0.439907 0.869270 0.373336 O\n0.060093 0.630730 0.873336 O\n0.560093 0.369270 0.126664 O\n0.750000 0.025840 0.272105 O\n0.250000 0.974160 0.727895 O\n0.250000 0.525840 0.227895 O\n0.750000 0.474160 0.772105 O\n0.750000 0.019823 0.481148 O\n0.250000 0.980177 0.518852 O\n0.250000 0.519823 0.018852 O\n0.750000 0.480177 0.981148 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sb",
"density": 3.617344315526351,
"density_atomic": 0.07329123110887222,
"volume": 709.4982471061968,
"volume_molar": 8.216727525089961,
"formula_full": "Ni4 Sb4 P8 O36",
"formula_reduced": "NiSbP2O9",
"formula_anonymous": "ABC2D9",
"energy": -368.96442542,
"energy_per_atom": -7.095469719615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06842542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.959000Z",
"spacegroup": 62
}
]
}