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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=57",
"results": [
{
"id": "mp-725152",
"created_at": "2022-09-04T14:44:09.123505Z",
"structure_string": "Fe2 C4 O12\n1.0\n0.000000 -5.365913 0.000000\n4.579460 -2.682956 -3.558061\n4.973443 -2.682956 6.541797\nFe C O\n2 4 12\ndirect\n0.168375 0.250000 0.750000 Fe\n0.831625 0.750000 0.250000 Fe\n0.620722 0.250229 0.844923 C\n0.715874 0.249771 0.655077 C\n0.379278 0.749771 0.155077 C\n0.284126 0.750229 0.344923 C\n0.380553 0.241761 0.914711 O\n0.537025 0.258239 0.585289 O\n0.619447 0.758239 0.085289 O\n0.462975 0.741761 0.414711 O\n0.790841 0.259222 0.914616 O\n0.964679 0.240778 0.585384 O\n0.209159 0.740778 0.085384 O\n0.035321 0.759222 0.414616 O\n0.015215 0.556150 0.751523 O\n0.322887 0.943850 0.748477 O\n0.984785 0.443850 0.248477 O\n0.677113 0.056150 0.251523 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-O",
"density": 2.2840874132267484,
"density_atomic": 0.07039343353918116,
"volume": 255.70566876782837,
"volume_molar": 8.554975169165546,
"formula_full": "Fe2 C4 O12",
"formula_reduced": "Fe(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -130.69085209000002,
"energy_per_atom": -7.2606028938888905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.93485209,
"band_gap": 1.1199,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0018585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.195000Z",
"spacegroup": 15
},
{
"id": "mp-19777",
"created_at": "2022-09-04T14:44:06.409401Z",
"structure_string": "Yb3 In1 C1\n1.0\n5.063247 0.000000 0.000000\n0.000000 5.063247 0.000000\n0.000000 0.000000 5.063247\nYb In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"In",
"C"
],
"chemical_system": "C-In-Yb",
"density": 8.263419179438648,
"density_atomic": 0.03851967925212979,
"volume": 129.80378074470974,
"volume_molar": 15.63393277649639,
"formula_full": "Yb3 In1 C1",
"formula_reduced": "Yb3InC",
"formula_anonymous": "ABC3",
"energy": -16.52495379,
"energy_per_atom": -3.304990758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.52495379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0283669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.126000Z",
"spacegroup": 221
},
{
"id": "mp-27310",
"created_at": "2022-09-04T14:44:06.521676Z",
"structure_string": "Na8 Sn6 F20\n1.0\n9.227933 6.171759 0.000000\n-9.227933 6.171759 0.000000\n0.000000 0.157377 5.552925\nNa Sn F\n8 6 20\ndirect\n0.555826 0.097768 0.752605 Na\n0.902232 0.444174 0.747395 Na\n0.444174 0.902232 0.247395 Na\n0.097768 0.555826 0.252605 Na\n0.656905 0.343095 0.250000 Na\n0.343095 0.656905 0.750000 Na\n0.547243 0.452757 0.750000 Na\n0.452757 0.547243 0.250000 Na\n0.663874 0.826747 0.662993 Sn\n0.173253 0.336126 0.837007 Sn\n0.336126 0.173253 0.337007 Sn\n0.826747 0.663874 0.162993 Sn\n0.842194 0.157806 0.250000 Sn\n0.157806 0.842194 0.750000 Sn\n0.203327 0.721236 0.516491 F\n0.278764 0.796673 0.983509 F\n0.796673 0.278764 0.483509 F\n0.721236 0.203327 0.016491 F\n0.097266 0.437293 0.608906 F\n0.562707 0.902734 0.891094 F\n0.902734 0.562707 0.391094 F\n0.437293 0.097266 0.108906 F\n0.346948 0.443394 0.613572 F\n0.556606 0.653052 0.886428 F\n0.653052 0.556606 0.386428 F\n0.443394 0.346948 0.113572 F\n0.009511 0.653560 0.936914 F\n0.346440 0.990489 0.563086 F\n0.504146 0.256753 0.548243 F\n0.743247 0.495854 0.951757 F\n0.495854 0.743247 0.451757 F\n0.256753 0.504146 0.048243 F\n0.653560 0.009511 0.436914 F\n0.990489 0.346440 0.063086 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Sn",
"F"
],
"chemical_system": "F-Na-Sn",
"density": 3.3503049591892844,
"density_atomic": 0.05375436327278481,
"volume": 632.506794424515,
"volume_molar": 11.203073375531803,
"formula_full": "Na8 Sn6 F20",
"formula_reduced": "Na4Sn3F10",
"formula_anonymous": "A3B4C10",
"energy": -167.31142909000002,
"energy_per_atom": -4.920924385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.07142909,
"band_gap": 3.4143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 15
},
{
"id": "mp-556654",
"created_at": "2022-09-04T14:44:06.564610Z",
"structure_string": "Si24 O48\n1.0\n5.103020 0.000000 0.000000\n0.000000 14.025240 0.000000\n0.000000 4.800857 16.990132\nSi O\n24 48\ndirect\n0.637454 0.988558 0.305271 Si\n0.800929 0.189405 0.845478 Si\n0.718046 0.307044 0.164989 Si\n0.908193 0.509203 0.697086 Si\n0.300929 0.810595 0.654522 Si\n0.137454 0.011442 0.194729 Si\n0.281954 0.692956 0.835011 Si\n0.091807 0.490797 0.302914 Si\n0.683783 0.730694 0.089662 Si\n0.183783 0.269306 0.410338 Si\n0.591807 0.509203 0.197086 Si\n0.816217 0.730694 0.589662 Si\n0.781954 0.307044 0.664989 Si\n0.294474 0.232576 0.594967 Si\n0.316217 0.269306 0.910338 Si\n0.699071 0.189405 0.345478 Si\n0.705526 0.767424 0.405033 Si\n0.205526 0.232576 0.094967 Si\n0.794474 0.767424 0.905033 Si\n0.862546 0.988558 0.805271 Si\n0.218046 0.692956 0.335011 Si\n0.362546 0.011442 0.694729 Si\n0.199071 0.810595 0.154522 Si\n0.408193 0.490797 0.802914 Si\n0.143763 0.386087 0.367193 O\n0.017165 0.248757 0.634817 O\n0.216845 0.747504 0.743048 O\n0.089556 0.223941 0.865724 O\n0.709642 0.494835 0.771745 O\n0.699348 0.071690 0.351516 O\n0.209642 0.505165 0.728255 O\n0.614784 0.882134 0.370377 O\n0.735744 0.742450 0.499337 O\n0.982267 0.305725 0.113961 O\n0.856237 0.613913 0.632807 O\n0.865325 0.421629 0.654132 O\n0.017733 0.694275 0.886039 O\n0.290358 0.505165 0.228255 O\n0.634675 0.421629 0.154132 O\n0.264256 0.257550 0.500663 O\n0.982835 0.751243 0.365183 O\n0.637657 0.984265 0.741436 O\n0.790358 0.494835 0.271745 O\n0.410444 0.223941 0.365724 O\n0.199348 0.928310 0.148484 O\n0.783155 0.252496 0.256952 O\n0.517733 0.305725 0.613961 O\n0.800652 0.071690 0.851516 O\n0.482267 0.694275 0.386039 O\n0.910444 0.776059 0.134276 O\n0.764256 0.742450 0.999337 O\n0.137657 0.015735 0.758564 O\n0.356237 0.386087 0.867193 O\n0.588037 0.209333 0.907977 O\n0.365325 0.578371 0.845868 O\n0.517165 0.751243 0.865183 O\n0.114784 0.117866 0.129623 O\n0.911963 0.209333 0.407977 O\n0.482835 0.248757 0.134817 O\n0.385216 0.117866 0.629623 O\n0.300652 0.928310 0.648484 O\n0.589556 0.776059 0.634276 O\n0.885216 0.882134 0.870377 O\n0.134675 0.578371 0.345868 O\n0.088037 0.790667 0.592023 O\n0.716845 0.252496 0.756952 O\n0.235744 0.257550 0.000663 O\n0.411963 0.790667 0.092023 O\n0.643763 0.613913 0.132807 O\n0.283155 0.747504 0.243048 O\n0.362343 0.015735 0.258564 O\n0.862343 0.984265 0.241436 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9691872717588619,
"density_atomic": 0.05921042404137367,
"volume": 1216.0021004019416,
"volume_molar": 10.17074418482798,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.39081508,
"energy_per_atom": -8.366539098333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.41481508,
"band_gap": 5.6055,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.636000Z",
"spacegroup": 14
},
{
"id": "mp-1180532",
"created_at": "2022-09-04T14:44:09.032091Z",
"structure_string": "Li2 Cl2 O14\n1.0\n3.764754 -6.520745 0.000000\n3.764754 6.520745 0.000000\n0.000000 0.000000 5.523671\nLi Cl O\n2 2 14\ndirect\n0.000000 0.000000 0.747888 Li\n0.000000 0.000000 0.247888 Li\n0.666667 0.333333 0.503331 Cl\n0.333333 0.666667 0.003331 Cl\n0.666667 0.333333 0.766703 O\n0.333333 0.666667 0.266703 O\n0.561300 0.122599 0.414451 O\n0.877401 0.438700 0.414451 O\n0.561300 0.438700 0.414451 O\n0.438700 0.877401 0.914451 O\n0.122599 0.561300 0.914451 O\n0.438700 0.561300 0.914451 O\n0.893851 0.787702 0.997597 O\n0.212298 0.106149 0.997597 O\n0.893851 0.106149 0.997597 O\n0.106149 0.212298 0.497597 O\n0.787702 0.893851 0.497597 O\n0.106149 0.893851 0.497597 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O",
"density": 1.8906279690292245,
"density_atomic": 0.06637138581952555,
"volume": 271.20120783593234,
"volume_molar": 9.073399154833332,
"formula_full": "Li2 Cl2 O14",
"formula_reduced": "LiClO7",
"formula_anonymous": "ABC7",
"energy": -76.00586607999999,
"energy_per_atom": -4.222548115555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.38786608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0024078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.260000Z",
"spacegroup": 186
},
{
"id": "mp-23621",
"created_at": "2022-09-04T14:44:09.015123Z",
"structure_string": "Na4 Bi4 P16 O48\n1.0\n13.305968 0.000000 0.000000\n0.000000 7.299158 0.000000\n0.000000 7.242056 9.984092\nNa Bi P O\n4 4 16 48\ndirect\n0.778572 0.934624 0.563698 Na\n0.278572 0.065376 0.936302 Na\n0.221428 0.065376 0.436302 Na\n0.721428 0.934624 0.063698 Na\n0.780875 0.534405 0.477703 Bi\n0.280875 0.465595 0.022297 Bi\n0.219125 0.465595 0.522297 Bi\n0.719125 0.534405 0.977703 Bi\n0.614103 0.113301 0.764368 P\n0.871999 0.342124 0.803659 P\n0.628001 0.342124 0.303659 P\n0.128001 0.657876 0.196341 P\n0.601262 0.008207 0.241394 P\n0.101262 0.991793 0.258606 P\n0.398738 0.991793 0.758606 P\n0.898738 0.008207 0.741394 P\n0.371999 0.657876 0.696341 P\n0.114103 0.886699 0.735632 P\n0.910065 0.569843 0.200165 P\n0.885897 0.113301 0.264368 P\n0.589935 0.569843 0.700165 P\n0.089935 0.430157 0.799835 P\n0.410065 0.430157 0.299835 P\n0.385897 0.886699 0.235632 P\n0.477992 0.647608 0.636791 O\n0.977992 0.352392 0.863209 O\n0.522008 0.352392 0.363209 O\n0.022008 0.647608 0.136791 O\n0.660314 0.660601 0.583868 O\n0.160314 0.339399 0.916132 O\n0.339686 0.339399 0.416132 O\n0.839686 0.660601 0.083868 O\n0.290705 0.682348 0.603872 O\n0.790705 0.317652 0.896128 O\n0.709295 0.317652 0.396128 O\n0.209295 0.682348 0.103872 O\n0.664986 0.801268 0.292135 O\n0.164986 0.198732 0.207865 O\n0.335014 0.198732 0.707865 O\n0.835014 0.801268 0.792135 O\n0.365781 0.472862 0.844024 O\n0.645283 0.906821 0.899056 O\n0.865781 0.527138 0.655976 O\n0.134219 0.472862 0.344024 O\n0.608593 0.635162 0.793607 O\n0.108593 0.364838 0.706393 O\n0.391407 0.364838 0.206393 O\n0.891407 0.635162 0.293607 O\n0.812403 0.211120 0.151187 O\n0.312403 0.788880 0.348813 O\n0.187597 0.788880 0.848813 O\n0.687597 0.211120 0.651187 O\n0.124253 0.902632 0.169370 O\n0.624253 0.097368 0.330630 O\n0.875747 0.097368 0.830630 O\n0.375747 0.902632 0.669370 O\n0.987369 0.072589 0.211898 O\n0.487369 0.927411 0.288102 O\n0.012631 0.927411 0.788102 O\n0.512631 0.072589 0.711898 O\n0.891961 0.192858 0.592863 O\n0.391961 0.807142 0.907137 O\n0.108039 0.807142 0.407137 O\n0.608039 0.192858 0.092863 O\n0.919114 0.297660 0.289843 O\n0.419114 0.702340 0.210157 O\n0.080886 0.702340 0.710157 O\n0.580886 0.297660 0.789843 O\n0.854717 0.906821 0.399056 O\n0.354717 0.093179 0.100944 O\n0.145283 0.093179 0.600944 O\n0.634219 0.527138 0.155976 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Na-O-P",
"density": 3.752747088623466,
"density_atomic": 0.07425140620171805,
"volume": 969.6786052024163,
"volume_molar": 8.110473684013082,
"formula_full": "Na4 Bi4 P16 O48",
"formula_reduced": "NaBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -527.81234687,
"energy_per_atom": -7.330727039861112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.83634687,
"band_gap": 4.5741000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.540000Z",
"spacegroup": 14
},
{
"id": "mp-20144",
"created_at": "2022-09-04T14:44:04.969816Z",
"structure_string": "Nb4 Cr4 P4\n1.0\n3.543152 0.000000 0.000000\n0.000000 6.287151 0.000000\n0.000000 0.000000 7.406782\nNb Cr P\n4 4 4\ndirect\n0.250000 0.031241 0.827601 Nb\n0.250000 0.531241 0.672399 Nb\n0.750000 0.468759 0.327601 Nb\n0.750000 0.968759 0.172399 Nb\n0.750000 0.857365 0.559553 Cr\n0.250000 0.642635 0.059553 Cr\n0.750000 0.357365 0.940447 Cr\n0.250000 0.142635 0.440447 Cr\n0.250000 0.769994 0.368525 P\n0.250000 0.269994 0.131475 P\n0.750000 0.230006 0.631475 P\n0.750000 0.730006 0.868525 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"P"
],
"chemical_system": "Cr-Nb-P",
"density": 7.080159293721335,
"density_atomic": 0.07272906573375627,
"volume": 164.99593221682693,
"volume_molar": 8.28023940530959,
"formula_full": "Nb4 Cr4 P4",
"formula_reduced": "NbCrP",
"formula_anonymous": "ABC",
"energy": -109.24741528,
"energy_per_atom": -9.103951273333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.24741528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8518451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.438000Z",
"spacegroup": 62
},
{
"id": "mp-554739",
"created_at": "2022-09-04T14:44:09.031735Z",
"structure_string": "C12 I4 Cl4 O8 F24\n1.0\n8.014620 0.000000 0.000000\n0.000000 10.265198 0.000000\n0.000000 2.257740 11.096573\nC I Cl O F\n12 4 4 8 24\ndirect\n0.649292 0.425790 0.704638 C\n0.203600 0.655111 0.225480 C\n0.149292 0.074210 0.295362 C\n0.796400 0.344889 0.774520 C\n0.242140 0.065038 0.858332 C\n0.742140 0.434962 0.141668 C\n0.757860 0.934962 0.141668 C\n0.703600 0.844889 0.774520 C\n0.350708 0.574210 0.295362 C\n0.850708 0.925790 0.704638 C\n0.296400 0.155111 0.225480 C\n0.257860 0.565038 0.858332 C\n0.680964 0.447183 0.334669 I\n0.180964 0.052817 0.665331 I\n0.819036 0.947183 0.334669 I\n0.319036 0.552817 0.665331 I\n0.068251 0.676415 0.594288 Cl\n0.568251 0.823585 0.405712 Cl\n0.431749 0.176415 0.594288 Cl\n0.931749 0.323585 0.405712 Cl\n0.971658 0.941842 0.776303 O\n0.655520 0.465045 0.594521 O\n0.028342 0.058158 0.223697 O\n0.528342 0.441842 0.776303 O\n0.155520 0.034955 0.405479 O\n0.344480 0.534955 0.405479 O\n0.471658 0.558158 0.223697 O\n0.844480 0.965045 0.594521 O\n0.652116 0.899511 0.868407 F\n0.237841 0.441701 0.922560 F\n0.117842 0.634821 0.859951 F\n0.384165 0.625465 0.903101 F\n0.347884 0.100489 0.131593 F\n0.152116 0.600489 0.131593 F\n0.429747 0.159526 0.298035 F\n0.884165 0.874535 0.096899 F\n0.882158 0.365179 0.140049 F\n0.617842 0.865179 0.140049 F\n0.252021 0.782392 0.180453 F\n0.247979 0.282392 0.180453 F\n0.115835 0.125465 0.903101 F\n0.752021 0.717608 0.819547 F\n0.070253 0.659526 0.298035 F\n0.847884 0.399511 0.868407 F\n0.570253 0.840474 0.701965 F\n0.762159 0.558299 0.077440 F\n0.615835 0.374535 0.096899 F\n0.262159 0.941701 0.922560 F\n0.929747 0.340474 0.701965 F\n0.747979 0.217608 0.819547 F\n0.737841 0.058299 0.077440 F\n0.382158 0.134821 0.859951 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"C",
"I",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-I-O",
"density": 2.5055688580105566,
"density_atomic": 0.05695924218562282,
"volume": 912.9334942789216,
"volume_molar": 10.572719244358309,
"formula_full": "C12 I4 Cl4 O8 F24",
"formula_reduced": "C3ICl(OF3)2",
"formula_anonymous": "ABC2D3E6",
"energy": -289.90532690000003,
"energy_per_atom": -5.575102440384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.8653269,
"band_gap": 2.9994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.339000Z",
"spacegroup": 14
},
{
"id": "mp-1202083",
"created_at": "2022-09-04T14:44:06.562756Z",
"structure_string": "Sr1 Zr4 As6 O24\n1.0\n-4.587310 -7.945454 0.000000\n4.587310 -7.945454 0.000000\n0.000000 -5.296970 8.116928\nSr Zr As O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.144585 0.144585 0.566244 Zr\n0.855415 0.855415 0.433756 Zr\n0.646466 0.646466 0.060603 Zr\n0.353534 0.353534 0.939397 Zr\n0.962480 0.252458 0.253783 As\n0.252458 0.531279 0.253783 As\n0.531279 0.962480 0.253783 As\n0.037520 0.747542 0.746217 As\n0.747542 0.468721 0.746217 As\n0.468721 0.037520 0.746217 As\n0.983580 0.268105 0.411786 O\n0.268105 0.336529 0.411786 O\n0.336529 0.983580 0.411786 O\n0.016420 0.731895 0.588214 O\n0.731895 0.663471 0.588214 O\n0.663471 0.016420 0.588214 O\n0.496376 0.876366 0.927614 O\n0.876366 0.699645 0.927614 O\n0.699645 0.496376 0.927614 O\n0.503624 0.123634 0.072386 O\n0.123634 0.300355 0.072386 O\n0.300355 0.503624 0.072386 O\n0.028423 0.951889 0.709279 O\n0.951889 0.310409 0.709279 O\n0.310409 0.028423 0.709279 O\n0.971577 0.048111 0.290721 O\n0.048111 0.689591 0.290721 O\n0.689591 0.971577 0.290721 O\n0.594191 0.755979 0.242082 O\n0.755979 0.407748 0.242082 O\n0.407748 0.594191 0.242082 O\n0.405809 0.244021 0.757918 O\n0.244021 0.592252 0.757918 O\n0.592252 0.405809 0.757918 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"As",
"O"
],
"chemical_system": "As-O-Sr-Zr",
"density": 3.6091265114388227,
"density_atomic": 0.05915201558107752,
"volume": 591.6958138480804,
"volume_molar": 10.180787080273994,
"formula_full": "Sr1 Zr4 As6 O24",
"formula_reduced": "SrZr4(AsO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -272.77255376,
"energy_per_atom": -7.793501536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.28455376,
"band_gap": 4.0082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.728000Z",
"spacegroup": 148
},
{
"id": "mp-5434",
"created_at": "2022-09-04T14:44:04.213804Z",
"structure_string": "Y8 Fe56 B4\n1.0\n8.736038 0.000000 0.000000\n0.000000 8.736038 0.000000\n0.000000 0.000000 11.919578\nY Fe B\n8 56 4\ndirect\n0.733187 0.266813 0.000000 Y\n0.233187 0.233187 0.500000 Y\n0.766813 0.766813 0.500000 Y\n0.266813 0.733187 0.000000 Y\n0.856682 0.856682 0.000000 Y\n0.643318 0.356682 0.500000 Y\n0.356682 0.643318 0.500000 Y\n0.143318 0.143318 0.000000 Y\n0.140966 0.463177 0.325119 Fe\n0.859034 0.536823 0.325119 Fe\n0.463177 0.140966 0.674881 Fe\n0.963177 0.359034 0.825119 Fe\n0.036823 0.640966 0.825119 Fe\n0.359034 0.963177 0.174881 Fe\n0.640966 0.036823 0.174881 Fe\n0.536823 0.859034 0.674881 Fe\n0.859034 0.536823 0.674881 Fe\n0.140966 0.463177 0.674881 Fe\n0.536823 0.859034 0.325119 Fe\n0.036823 0.640966 0.174881 Fe\n0.963177 0.359034 0.174881 Fe\n0.640966 0.036823 0.825119 Fe\n0.359034 0.963177 0.825119 Fe\n0.463177 0.140966 0.325119 Fe\n0.066162 0.724589 0.373656 Fe\n0.933838 0.275411 0.373656 Fe\n0.724589 0.066162 0.626344 Fe\n0.224589 0.433838 0.873656 Fe\n0.775411 0.566162 0.873656 Fe\n0.433838 0.224589 0.126344 Fe\n0.566162 0.775411 0.126344 Fe\n0.275411 0.933838 0.626344 Fe\n0.933838 0.275411 0.626344 Fe\n0.066162 0.724589 0.626344 Fe\n0.275411 0.933838 0.373656 Fe\n0.775411 0.566162 0.126344 Fe\n0.224589 0.433838 0.126344 Fe\n0.566162 0.775411 0.873656 Fe\n0.433838 0.224589 0.873656 Fe\n0.724589 0.066162 0.373656 Fe\n0.597385 0.597385 0.700970 Fe\n0.402615 0.402615 0.700970 Fe\n0.597385 0.597385 0.299030 Fe\n0.097385 0.902615 0.200970 Fe\n0.902615 0.097385 0.200970 Fe\n0.902615 0.097385 0.799030 Fe\n0.097385 0.902615 0.799030 Fe\n0.402615 0.402615 0.299030 Fe\n0.817057 0.817057 0.745880 Fe\n0.182943 0.182943 0.745880 Fe\n0.817057 0.817057 0.254120 Fe\n0.317057 0.682943 0.245880 Fe\n0.682943 0.317057 0.245880 Fe\n0.682943 0.317057 0.754120 Fe\n0.317057 0.682943 0.754120 Fe\n0.182943 0.182943 0.254120 Fe\n0.000000 0.000000 0.615752 Fe\n0.500000 0.500000 0.115752 Fe\n0.500000 0.500000 0.884248 Fe\n0.000000 0.000000 0.384248 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.624567 0.624567 0.000000 B\n0.875433 0.124567 0.500000 B\n0.124567 0.875433 0.500000 B\n0.375433 0.375433 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Y",
"density": 7.085876073717402,
"density_atomic": 0.07475134371371335,
"volume": 909.682644106439,
"volume_molar": 8.056230779026412,
"formula_full": "Y8 Fe56 B4",
"formula_reduced": "Y2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -560.15126595,
"energy_per_atom": -8.237518616911766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.15126595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.4719334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.150000Z",
"spacegroup": 136
},
{
"id": "mp-542027",
"created_at": "2022-09-04T14:44:06.656466Z",
"structure_string": "V8 Ni4 H16 O32\n1.0\n5.649738 0.000000 0.000000\n0.000000 10.788964 0.000000\n0.000000 0.000000 11.960455\nV Ni H O\n8 4 16 32\ndirect\n0.197778 0.531690 0.325553 V\n0.697778 0.968310 0.174447 V\n0.802222 0.031690 0.674447 V\n0.302222 0.468310 0.825553 V\n0.802222 0.468310 0.674447 V\n0.302222 0.031690 0.825553 V\n0.197778 0.968310 0.325553 V\n0.697778 0.531690 0.174447 V\n0.020290 0.250000 0.458968 Ni\n0.520290 0.250000 0.041032 Ni\n0.979710 0.750000 0.541032 Ni\n0.479710 0.750000 0.958968 Ni\n0.370676 0.322270 0.592262 H\n0.870676 0.177730 0.907738 H\n0.629324 0.822270 0.407738 H\n0.129324 0.677730 0.092262 H\n0.629324 0.677730 0.407738 H\n0.129324 0.822270 0.092262 H\n0.370676 0.177730 0.592262 H\n0.870676 0.322270 0.907738 H\n0.559574 0.250000 0.414301 H\n0.059574 0.250000 0.085699 H\n0.440426 0.750000 0.585700 H\n0.940426 0.750000 0.914300 H\n0.689356 0.250000 0.293783 H\n0.189356 0.250000 0.206217 H\n0.310644 0.750000 0.706217 H\n0.810644 0.750000 0.793783 H\n0.115463 0.614872 0.436233 O\n0.615463 0.885128 0.063767 O\n0.884537 0.114872 0.563767 O\n0.384537 0.385128 0.936233 O\n0.884537 0.385128 0.563767 O\n0.384537 0.114872 0.936233 O\n0.115463 0.885128 0.436233 O\n0.615463 0.614872 0.063767 O\n0.167971 0.379461 0.352899 O\n0.667971 0.120539 0.147101 O\n0.832029 0.879461 0.647101 O\n0.332029 0.620539 0.852899 O\n0.832029 0.620539 0.647101 O\n0.332029 0.879461 0.852899 O\n0.167971 0.120539 0.352899 O\n0.667971 0.379461 0.147101 O\n0.006172 0.572423 0.207541 O\n0.506172 0.927577 0.292459 O\n0.993828 0.072423 0.792459 O\n0.493828 0.427577 0.707541 O\n0.993828 0.427577 0.792459 O\n0.493828 0.072423 0.707541 O\n0.006172 0.927577 0.207541 O\n0.506172 0.572423 0.292459 O\n0.340343 0.250000 0.543760 O\n0.840343 0.250000 0.956240 O\n0.659657 0.750000 0.456240 O\n0.159657 0.750000 0.043760 O\n0.711217 0.250000 0.375026 O\n0.211217 0.250000 0.124974 O\n0.288783 0.750000 0.624974 O\n0.788783 0.750000 0.875026 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"V",
"Ni",
"H",
"O"
],
"chemical_system": "H-Ni-O-V",
"density": 2.6658311840790234,
"density_atomic": 0.08229917782797817,
"volume": 729.0473803445773,
"volume_molar": 7.317376575240503,
"formula_full": "V8 Ni4 H16 O32",
"formula_reduced": "V2Ni(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -414.68877856,
"energy_per_atom": -6.9114796426666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.94077856,
"band_gap": 0.8917999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.866000Z",
"spacegroup": 62
},
{
"id": "mp-1007760",
"created_at": "2022-09-04T14:44:12.756311Z",
"structure_string": "Ge4\n1.0\n2.024987 -3.507380 0.000000\n2.024987 3.507380 0.000000\n0.000000 0.000000 6.683957\nGe\n4\ndirect\n0.666667 0.333333 0.062942 Ge\n0.333333 0.666667 0.562942 Ge\n0.666667 0.333333 0.437058 Ge\n0.333333 0.666667 0.937058 Ge\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Ge"
],
"chemical_system": "Ge",
"density": 5.081784224344132,
"density_atomic": 0.04212998337214152,
"volume": 94.94425774316832,
"volume_molar": 14.294192112076988,
"formula_full": "Ge4",
"formula_reduced": "Ge",
"formula_anonymous": "A",
"energy": -18.40512385,
"energy_per_atom": -4.6012809625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.40512385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.730000Z",
"spacegroup": 194
}
]
}