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=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=12176",
"results": [
{
"id": "mp-1101106",
"created_at": "2022-09-04T14:39:05.735696Z",
"structure_string": "Ti7 Fe9 O24\n1.0\n-7.570071 0.000000 0.000000\n-0.571518 -7.591534 0.000000\n3.493137 3.239244 7.573050\nTi Fe O\n7 9 24\ndirect\n0.714165 0.715488 0.143325 Ti\n0.532112 0.029000 0.358799 Ti\n0.968282 0.470084 0.649959 Ti\n0.776794 0.781818 0.851963 Ti\n0.219546 0.219969 0.143320 Ti\n0.030954 0.530963 0.353559 Ti\n0.280197 0.280323 0.851797 Ti\n0.283545 0.781146 0.850559 Fe\n0.218030 0.716282 0.145358 Fe\n0.469102 0.471106 0.645109 Fe\n0.778591 0.279055 0.852585 Fe\n0.716234 0.218270 0.146622 Fe\n0.473647 0.971946 0.646593 Fe\n0.033116 0.033063 0.356620 Fe\n0.970427 0.967053 0.647148 Fe\n0.528051 0.533919 0.354511 Fe\n0.271547 0.462159 0.757212 O\n0.953643 0.302240 0.411392 O\n0.810448 0.937058 0.093152 O\n0.517518 0.213174 0.258492 O\n0.789606 0.959289 0.390204 O\n0.465132 0.797004 0.107145 O\n0.778900 0.962943 0.759099 O\n0.454997 0.811812 0.406734 O\n0.032665 0.701250 0.889073 O\n0.299263 0.432083 0.082414 O\n0.719206 0.544617 0.606106 O\n0.024222 0.724238 0.261938 O\n0.974607 0.287467 0.744212 O\n0.281210 0.457961 0.393342 O\n0.700325 0.564176 0.917716 O\n0.967720 0.298967 0.106995 O\n0.551312 0.190170 0.585401 O\n0.219476 0.040553 0.250404 O\n0.533309 0.204037 0.896222 O\n0.202236 0.049194 0.596712 O\n0.482710 0.781582 0.748120 O\n0.198835 0.064238 0.915820 O\n0.048671 0.679320 0.581216 O\n0.729648 0.534985 0.243052 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.661213452099432,
"density_atomic": 0.09190934538769673,
"volume": 435.2114557150847,
"volume_molar": 6.552261616701867,
"formula_full": "Ti7 Fe9 O24",
"formula_reduced": "Ti7(Fe3O8)3",
"formula_anonymous": "A7B9C24",
"energy": -353.42653547,
"energy_per_atom": -8.83566338675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.63453547,
"band_gap": 0.3273000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.979000Z",
"spacegroup": 1
},
{
"id": "mp-696649",
"created_at": "2022-09-04T14:39:05.733028Z",
"structure_string": "K2 H4 I6 O2\n1.0\n10.179977 0.000000 0.000000\n0.000000 4.690739 0.000000\n0.000000 4.332455 8.760348\nK H I O\n2 4 6 2\ndirect\n0.763607 0.973562 0.621103 K\n0.236393 0.973562 0.121103 K\n0.796274 0.242137 0.873935 H\n0.203726 0.242137 0.373935 H\n0.646499 0.285956 0.837615 H\n0.353501 0.285956 0.337615 H\n0.454666 0.666176 0.905401 I\n0.545334 0.666176 0.405401 I\n0.243483 0.633998 0.702396 I\n0.756517 0.633998 0.202396 I\n0.031704 0.611523 0.499156 I\n0.968296 0.611523 0.999156 I\n0.732919 0.313449 0.789594 O\n0.267081 0.313449 0.289594 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"H",
"I",
"O"
],
"chemical_system": "H-I-K-O",
"density": 3.4759394234130148,
"density_atomic": 0.03346714084890517,
"volume": 418.32076612717253,
"volume_molar": 17.994189546063378,
"formula_full": "K2 H4 I6 O2",
"formula_reduced": "KH2I3O",
"formula_anonymous": "ABC2D3",
"energy": -49.13330103,
"energy_per_atom": -3.509521502142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.04330103,
"band_gap": 1.9079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.260000Z",
"spacegroup": 7
},
{
"id": "mp-556402",
"created_at": "2022-09-04T14:39:05.728466Z",
"structure_string": "Cu2 Ag10 As6 O22\n1.0\n5.991003 0.000000 0.000000\n-0.335941 9.143242 0.000000\n-0.225728 -1.279993 10.459717\nCu Ag As O\n2 10 6 22\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.791682 0.323306 0.655571 Ag\n0.711270 0.341112 0.310451 Ag\n0.450240 0.990941 0.831719 Ag\n0.745722 0.676210 0.168373 Ag\n0.746877 0.645627 0.869855 Ag\n0.208318 0.676694 0.344429 Ag\n0.288730 0.658888 0.689549 Ag\n0.549760 0.009059 0.168281 Ag\n0.253123 0.354373 0.130145 Ag\n0.254278 0.323790 0.831627 Ag\n0.728298 0.682641 0.522765 As\n0.255094 0.704611 0.012159 As\n0.954521 0.965857 0.690733 As\n0.045479 0.034143 0.309267 As\n0.271702 0.317359 0.477235 As\n0.744906 0.295389 0.987841 As\n0.351640 0.610006 0.133001 O\n0.504747 0.210344 0.481135 O\n0.321994 0.431015 0.363868 O\n0.495253 0.789656 0.518865 O\n0.966191 0.188227 0.929017 O\n0.717763 0.054495 0.650660 O\n0.282237 0.945505 0.349340 O\n0.031180 0.197152 0.423638 O\n0.473767 0.821263 0.975547 O\n0.033809 0.811773 0.070983 O\n0.158445 0.588433 0.879930 O\n0.526233 0.178737 0.024453 O\n0.820015 0.600253 0.381230 O\n0.204491 0.054496 0.675016 O\n0.968820 0.802848 0.576362 O\n0.841555 0.411567 0.120070 O\n0.924445 0.891533 0.832938 O\n0.179985 0.399747 0.618770 O\n0.648360 0.389994 0.866999 O\n0.678006 0.568985 0.636132 O\n0.795509 0.945504 0.324984 O\n0.075555 0.108467 0.167062 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-Cu-O",
"density": 5.817543226702207,
"density_atomic": 0.0698136437073426,
"volume": 572.9539080882128,
"volume_molar": 8.6260227087483,
"formula_full": "Cu2 Ag10 As6 O22",
"formula_reduced": "CuAg5As3O11",
"formula_anonymous": "AB3C5D11",
"energy": -218.11310943,
"energy_per_atom": -5.452827735750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.99910943,
"band_gap": 0.0093999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0041761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.043000Z",
"spacegroup": 2
},
{
"id": "mp-28987",
"created_at": "2022-09-04T14:39:05.722836Z",
"structure_string": "Na4 Pt8 Se12\n1.0\n3.762507 -6.516853 0.000000\n3.762507 6.516853 0.000000\n0.000000 0.000000 11.640483\nNa Pt Se\n4 8 12\ndirect\n0.333333 0.666667 0.313756 Na\n0.666667 0.333333 0.813756 Na\n0.000000 0.000000 0.690901 Na\n0.000000 0.000000 0.190901 Na\n0.833872 0.166128 0.006410 Pt\n0.667743 0.833872 0.506410 Pt\n0.166128 0.332257 0.506410 Pt\n0.833872 0.667743 0.006410 Pt\n0.332257 0.166128 0.006410 Pt\n0.166128 0.833872 0.506410 Pt\n0.666667 0.333333 0.499163 Pt\n0.333333 0.666667 0.999163 Pt\n0.498394 0.501606 0.609950 Se\n0.996789 0.498394 0.109950 Se\n0.501606 0.003211 0.109950 Se\n0.498394 0.996789 0.609950 Se\n0.159810 0.840190 0.897633 Se\n0.319621 0.159810 0.397633 Se\n0.840190 0.680379 0.397633 Se\n0.159810 0.319621 0.897633 Se\n0.680379 0.840190 0.897633 Se\n0.840190 0.159810 0.397633 Se\n0.501606 0.498394 0.109950 Se\n0.003211 0.501606 0.609950 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Pt",
"Se"
],
"chemical_system": "Na-Pt-Se",
"density": 7.563650313673438,
"density_atomic": 0.0420431264305324,
"volume": 570.8424191444243,
"volume_molar": 14.323722499444342,
"formula_full": "Na4 Pt8 Se12",
"formula_reduced": "NaPt2Se3",
"formula_anonymous": "AB2C3",
"energy": -115.37950283,
"energy_per_atom": -4.807479284583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.71550283000002,
"band_gap": 0.9897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.925000Z",
"spacegroup": 186
},
{
"id": "mp-1245517",
"created_at": "2022-09-04T14:39:05.722067Z",
"structure_string": "Li16 Re16 N32\n1.0\n5.772134 0.000000 0.000000\n0.000000 10.510741 0.000000\n0.000000 0.000000 13.412448\nLi Re N\n16 16 32\ndirect\n0.104177 0.028301 0.424298 Li\n0.604177 0.471699 0.575702 Li\n0.895823 0.528301 0.075702 Li\n0.395823 0.971699 0.924298 Li\n0.895823 0.971699 0.575702 Li\n0.395823 0.528301 0.424298 Li\n0.104177 0.471699 0.924298 Li\n0.604177 0.028301 0.075702 Li\n0.282056 0.256907 0.309693 Li\n0.782056 0.243093 0.690307 Li\n0.717944 0.756907 0.190307 Li\n0.217944 0.743093 0.809693 Li\n0.717944 0.743093 0.690307 Li\n0.217944 0.756907 0.309693 Li\n0.282056 0.243093 0.809693 Li\n0.782056 0.256907 0.190307 Li\n0.606367 0.993989 0.317760 Re\n0.106367 0.506011 0.682240 Re\n0.393633 0.493989 0.182240 Re\n0.893633 0.006011 0.817760 Re\n0.393633 0.006011 0.682240 Re\n0.893633 0.493989 0.317760 Re\n0.606367 0.506011 0.817760 Re\n0.106367 0.993989 0.182240 Re\n0.804602 0.285168 0.422175 Re\n0.304602 0.214832 0.577825 Re\n0.195398 0.785168 0.077825 Re\n0.695398 0.714832 0.922175 Re\n0.195398 0.714832 0.577825 Re\n0.695398 0.785168 0.422175 Re\n0.804602 0.214832 0.922175 Re\n0.304602 0.285168 0.077825 Re\n0.084468 0.220968 0.457641 N\n0.584468 0.279032 0.542359 N\n0.915532 0.720968 0.042359 N\n0.415532 0.779032 0.957641 N\n0.915532 0.779032 0.542359 N\n0.415532 0.720968 0.457641 N\n0.084468 0.279032 0.957641 N\n0.584468 0.220968 0.042359 N\n0.736384 0.470434 0.439697 N\n0.236384 0.029566 0.560303 N\n0.263616 0.970434 0.060303 N\n0.763616 0.529566 0.939697 N\n0.263616 0.529566 0.560303 N\n0.763616 0.970434 0.439697 N\n0.736384 0.029566 0.939697 N\n0.236384 0.470434 0.060303 N\n0.638417 0.185183 0.335308 N\n0.138417 0.314817 0.664692 N\n0.361583 0.685183 0.164692 N\n0.861583 0.814817 0.835308 N\n0.361583 0.814817 0.664692 N\n0.861583 0.685183 0.335308 N\n0.638417 0.314817 0.835308 N\n0.138417 0.185183 0.164692 N\n0.712249 0.475834 0.200428 N\n0.212249 0.024166 0.799572 N\n0.287751 0.975834 0.299572 N\n0.787751 0.524166 0.700428 N\n0.287751 0.524166 0.799572 N\n0.787751 0.975834 0.200428 N\n0.712249 0.024166 0.700428 N\n0.212249 0.475834 0.299572 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re",
"density": 7.221054455409046,
"density_atomic": 0.0786506259792646,
"volume": 813.7252463428952,
"volume_molar": 7.656824958504046,
"formula_full": "Li16 Re16 N32",
"formula_reduced": "LiReN2",
"formula_anonymous": "ABC2",
"energy": -521.85877122,
"energy_per_atom": -8.1540433003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.30677122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.253000Z",
"spacegroup": 61
},
{
"id": "mp-759945",
"created_at": "2022-09-04T14:39:05.721028Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n5.463000 0.000000 0.000000\n0.000000 9.456439 0.000000\n0.000000 0.000000 14.594568\nLi Mn O F\n8 16 4 32\ndirect\n0.752467 0.004137 0.898022 Li\n0.752467 0.995863 0.101978 Li\n0.247533 0.495863 0.398022 Li\n0.247533 0.504137 0.601978 Li\n0.266841 0.524186 0.097494 Li\n0.266841 0.475814 0.902506 Li\n0.733159 0.024186 0.402506 Li\n0.733159 0.975814 0.597494 Li\n0.771155 0.330584 0.058834 Mn\n0.771155 0.669416 0.941166 Mn\n0.769212 0.666143 0.238208 Mn\n0.769212 0.333857 0.761792 Mn\n0.230788 0.166143 0.261792 Mn\n0.230788 0.833857 0.738208 Mn\n0.228845 0.830584 0.441166 Mn\n0.228845 0.169416 0.558834 Mn\n0.238082 0.839890 0.936985 Mn\n0.238082 0.160110 0.063015 Mn\n0.234546 0.174042 0.759166 Mn\n0.234546 0.825958 0.240834 Mn\n0.765454 0.674042 0.740834 Mn\n0.765454 0.325958 0.259166 Mn\n0.761918 0.660110 0.436985 Mn\n0.761918 0.339890 0.563015 Mn\n0.952877 0.194156 0.159107 O\n0.952877 0.805844 0.840893 O\n0.047123 0.305844 0.659107 O\n0.047123 0.694156 0.340893 O\n0.880875 0.149081 0.496742 F\n0.880875 0.850919 0.503258 F\n0.907972 0.838855 0.164579 F\n0.907972 0.161145 0.835421 F\n0.912301 0.495737 0.160453 F\n0.912301 0.504263 0.839547 F\n0.968646 0.500000 0.500000 F\n0.031354 0.000000 0.000000 F\n0.087699 0.995737 0.339547 F\n0.087699 0.004263 0.660453 F\n0.092028 0.338855 0.335421 F\n0.092028 0.661145 0.664579 F\n0.119125 0.350919 0.996742 F\n0.119125 0.649081 0.003258 F\n0.412942 0.649314 0.495072 F\n0.412942 0.350686 0.504928 F\n0.426629 0.665542 0.172938 F\n0.426629 0.334458 0.827062 F\n0.394702 0.004711 0.166872 F\n0.394702 0.995289 0.833128 F\n0.453674 0.325995 0.158461 F\n0.453674 0.674005 0.841539 F\n0.430606 0.000000 0.500000 F\n0.569394 0.500000 0.000000 F\n0.546326 0.174005 0.658461 F\n0.546326 0.825995 0.341539 F\n0.605298 0.495289 0.666872 F\n0.605298 0.504711 0.333128 F\n0.573371 0.165542 0.327062 F\n0.573371 0.834458 0.672938 F\n0.587058 0.149314 0.004928 F\n0.587058 0.850686 0.995072 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5381416944969164,
"density_atomic": 0.07957949522292623,
"volume": 753.963063373572,
"volume_molar": 7.567452825794086,
"formula_full": "Li8 Mn16 O4 F32",
"formula_reduced": "Li2Mn4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -410.92688389,
"energy_per_atom": -6.8487813981666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.70688389,
"band_gap": 2.1718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0654302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.757000Z",
"spacegroup": 18
},
{
"id": "mp-1228912",
"created_at": "2022-09-04T14:39:05.719877Z",
"structure_string": "Al1 Cu1 Pd2\n1.0\n3.107711 0.000000 0.000000\n0.000000 3.107711 0.000000\n0.000000 0.000000 5.785956\nAl Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.245002 Pd\n0.500000 0.500000 0.754998 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Pd"
],
"chemical_system": "Al-Cu-Pd",
"density": 9.014918994937128,
"density_atomic": 0.0715819647636753,
"volume": 55.87999733181149,
"volume_molar": 8.41293024001483,
"formula_full": "Al1 Cu1 Pd2",
"formula_reduced": "AlCuPd2",
"formula_anonymous": "ABC2",
"energy": -20.6158417,
"energy_per_atom": -5.153960425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.6158417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.435000Z",
"spacegroup": 123
},
{
"id": "mp-1210738",
"created_at": "2022-09-04T14:39:05.708317Z",
"structure_string": "Mn6 Zn2 O14\n1.0\n6.409361 -3.886455 0.000000\n6.409361 3.886455 0.000000\n4.052724 0.000000 6.305543\nMn Zn O\n6 2 14\ndirect\n0.857453 0.718650 0.428277 Mn\n0.142547 0.281350 0.571723 Mn\n0.718650 0.428277 0.857453 Mn\n0.281350 0.571723 0.142547 Mn\n0.428277 0.857453 0.718650 Mn\n0.571723 0.142547 0.281350 Mn\n0.919570 0.919570 0.919570 Zn\n0.080430 0.080430 0.080430 Zn\n0.852134 0.423532 0.569619 O\n0.147866 0.576468 0.430381 O\n0.004295 0.328435 0.849975 O\n0.995705 0.671565 0.150025 O\n0.671565 0.150025 0.995705 O\n0.328435 0.849975 0.004295 O\n0.423532 0.569619 0.852134 O\n0.576468 0.430381 0.147866 O\n0.150025 0.995705 0.671565 O\n0.849975 0.004295 0.328435 O\n0.569619 0.852134 0.423532 O\n0.430381 0.147866 0.576468 O\n0.721490 0.721490 0.721490 O\n0.278510 0.278510 0.278510 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 3.617947531315077,
"density_atomic": 0.07003285260572628,
"volume": 314.13828198397783,
"volume_molar": 8.599022510054938,
"formula_full": "Mn6 Zn2 O14",
"formula_reduced": "Mn3ZnO7",
"formula_anonymous": "AB3C7",
"energy": -165.22473662000002,
"energy_per_atom": -7.510215300909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.59873662,
"band_gap": 1.8874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0019608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.710000Z",
"spacegroup": 148
},
{
"id": "mp-1191296",
"created_at": "2022-09-04T14:39:05.704318Z",
"structure_string": "Zn5 N2 O16\n1.0\n3.072580 9.591436 0.000000\n-3.072580 9.591436 0.000000\n0.000000 0.388594 5.323611\nZn N O\n5 2 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.756950 0.243050 0.500000 Zn\n0.243050 0.756950 0.500000 Zn\n0.093723 0.093723 0.983095 Zn\n0.906277 0.906277 0.016905 Zn\n0.722018 0.722018 0.499184 N\n0.277982 0.277982 0.500816 N\n0.803627 0.304967 0.821691 O\n0.304967 0.803627 0.821691 O\n0.196373 0.695033 0.178309 O\n0.695033 0.196373 0.178309 O\n0.944209 0.944209 0.665952 O\n0.055791 0.055791 0.334048 O\n0.451690 0.451690 0.677364 O\n0.548310 0.548310 0.322636 O\n0.787672 0.787672 0.500803 O\n0.212328 0.212328 0.499197 O\n0.684103 0.684103 0.700188 O\n0.315897 0.315897 0.299812 O\n0.305843 0.305843 0.707453 O\n0.694157 0.694157 0.292547 O\n0.808617 0.808617 0.995332 O\n0.191383 0.191383 0.004668 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Zn",
"N",
"O"
],
"chemical_system": "N-O-Zn",
"density": 3.233715817809638,
"density_atomic": 0.0733001214152801,
"volume": 313.7784707025797,
"volume_molar": 8.215730947949874,
"formula_full": "Zn5 N2 O16",
"formula_reduced": "Zn5(NO8)2",
"formula_anonymous": "A2B5C16",
"energy": -116.10374553,
"energy_per_atom": -5.0479889360869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.11174553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.390000Z",
"spacegroup": 12
},
{
"id": "mp-14429",
"created_at": "2022-09-04T14:39:05.700819Z",
"structure_string": "Cs8 K32 Ga8 O32\n1.0\n6.778276 0.000000 0.000000\n0.000000 11.745136 0.000000\n0.000000 0.000000 21.157045\nCs K Ga O\n8 32 8 32\ndirect\n0.421964 0.154660 0.498141 Cs\n0.921964 0.845340 0.001859 Cs\n0.078036 0.654660 0.501859 Cs\n0.578036 0.345340 0.998141 Cs\n0.578036 0.845340 0.501859 Cs\n0.078036 0.154660 0.998141 Cs\n0.921964 0.345340 0.498141 Cs\n0.421964 0.654660 0.001859 Cs\n0.586935 0.923474 0.251991 K\n0.086935 0.076526 0.248009 K\n0.913065 0.423474 0.748009 K\n0.413065 0.576526 0.751991 K\n0.413065 0.076526 0.748009 K\n0.913065 0.923474 0.751991 K\n0.086935 0.576526 0.251991 K\n0.586935 0.423474 0.248009 K\n0.407627 0.942068 0.067332 K\n0.592373 0.557932 0.567332 K\n0.092373 0.442068 0.932668 K\n0.092373 0.942068 0.567332 K\n0.592373 0.057932 0.932668 K\n0.407627 0.442068 0.432668 K\n0.907627 0.557932 0.067332 K\n0.088142 0.325560 0.322411 K\n0.588142 0.674440 0.177589 K\n0.411858 0.825560 0.677589 K\n0.911858 0.674440 0.677589 K\n0.411858 0.325560 0.822411 K\n0.588142 0.174440 0.322411 K\n0.088142 0.825560 0.177589 K\n0.410180 0.702765 0.360220 K\n0.910180 0.297235 0.139780 K\n0.089820 0.202765 0.639780 K\n0.589820 0.797235 0.860220 K\n0.589820 0.297235 0.639780 K\n0.089820 0.702765 0.860220 K\n0.910180 0.797235 0.360220 K\n0.410180 0.202765 0.139780 K\n0.907627 0.057932 0.432668 K\n0.911858 0.174440 0.822411 K\n0.803922 0.533932 0.371619 Ga\n0.303922 0.466068 0.128381 Ga\n0.696078 0.033932 0.628381 Ga\n0.196078 0.966068 0.871619 Ga\n0.196078 0.466068 0.628381 Ga\n0.696078 0.533932 0.871619 Ga\n0.303922 0.966068 0.371619 Ga\n0.803922 0.033932 0.128381 Ga\n0.276421 0.882699 0.797185 O\n0.776421 0.117301 0.702815 O\n0.223579 0.382699 0.202815 O\n0.723579 0.617301 0.297185 O\n0.723579 0.117301 0.202815 O\n0.223579 0.882699 0.297185 O\n0.776421 0.617301 0.797185 O\n0.276421 0.382699 0.702815 O\n0.315524 0.395688 0.556274 O\n0.815524 0.604312 0.943726 O\n0.815524 0.104312 0.556274 O\n0.315524 0.895688 0.943726 O\n0.684476 0.604312 0.443726 O\n0.184476 0.395688 0.056274 O\n0.085550 0.537829 0.378761 O\n0.585550 0.462171 0.121239 O\n0.414450 0.037829 0.621239 O\n0.914450 0.962171 0.878761 O\n0.914450 0.462171 0.621239 O\n0.414450 0.537829 0.878761 O\n0.184476 0.895688 0.443726 O\n0.585550 0.962171 0.378761 O\n0.085550 0.037829 0.121239 O\n0.721337 0.377939 0.364082 O\n0.221337 0.622061 0.135918 O\n0.778663 0.877939 0.635918 O\n0.278663 0.122061 0.864082 O\n0.278663 0.622061 0.635918 O\n0.778663 0.377939 0.864082 O\n0.221337 0.122061 0.364082 O\n0.721337 0.877939 0.135918 O\n0.684476 0.104312 0.056274 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ga",
"O"
],
"chemical_system": "Cs-Ga-K-O",
"density": 3.336313931708577,
"density_atomic": 0.04749607029230662,
"volume": 1684.3498737401512,
"volume_molar": 12.679240035939273,
"formula_full": "Cs8 K32 Ga8 O32",
"formula_reduced": "CsK4GaO4",
"formula_anonymous": "ABC4D4",
"energy": -362.38699129,
"energy_per_atom": -4.5298373911250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.40299129,
"band_gap": 2.2621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0421005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.600000Z",
"spacegroup": 61
},
{
"id": "mp-1215252",
"created_at": "2022-09-04T14:39:05.700302Z",
"structure_string": "Zr1 Al1 W4\n1.0\n0.000000 3.780628 3.780628\n3.780628 0.000000 3.780628\n3.780628 3.780628 0.000000\nZr Al W\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Al\n0.624499 0.624499 0.126504 W\n0.624499 0.126504 0.624499 W\n0.126504 0.624499 0.624499 W\n0.624499 0.624499 0.624499 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Al",
"W"
],
"chemical_system": "Al-W-Zr",
"density": 13.114874382898966,
"density_atomic": 0.05551743788089434,
"volume": 108.07415163632449,
"volume_molar": 10.847295894525509,
"formula_full": "Zr1 Al1 W4",
"formula_reduced": "ZrAlW4",
"formula_anonymous": "ABC4",
"energy": -63.44883745,
"energy_per_atom": -10.574806241666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.44883745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.974000Z",
"spacegroup": 216
},
{
"id": "mp-1030869",
"created_at": "2022-09-04T14:39:05.697279Z",
"structure_string": "Mg6 Si1 B1 O8\n1.0\n8.891661 0.000000 0.000000\n-0.000000 4.195364 0.000000\n0.000000 0.000000 4.195364\nMg Si B O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266491 0.000000 0.500000 Mg\n0.733509 -0.000000 0.500000 Mg\n0.266491 0.500000 -0.000000 Mg\n0.733509 0.500000 0.000000 Mg\n-0.000000 -0.000000 0.000000 Si\n0.500000 -0.000000 0.000000 B\n0.193384 0.000000 0.000000 O\n0.806616 -0.000000 -0.000000 O\n0.251960 0.500000 0.500000 O\n0.748040 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.318065268972023,
"density_atomic": 0.1022345739743527,
"volume": 156.50282852466205,
"volume_molar": 5.890512891960363,
"formula_full": "Mg6 Si1 B1 O8",
"formula_reduced": "Mg6SiBO8",
"formula_anonymous": "ABC6D8",
"energy": -98.90270457,
"energy_per_atom": -6.181419035625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.40670457,
"band_gap": 0.9062,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2223883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.086000Z",
"spacegroup": 123
}
]
}