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=decomposes_to&page=156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=154",
"results": [
{
"id": "mp-13001",
"created_at": "2022-09-04T14:42:07.617812Z",
"structure_string": "Ba2 Ho1 Ta1 O6\n1.0\n0.000000 4.259635 4.259635\n4.259635 0.000000 4.259635\n4.259635 4.259635 0.000000\nBa Ho Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ta\n0.736461 0.736461 0.263539 O\n0.736461 0.263539 0.736461 O\n0.263539 0.736461 0.263539 O\n0.736461 0.263539 0.263539 O\n0.263539 0.263539 0.736461 O\n0.263539 0.736461 0.736461 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Ta",
"O"
],
"chemical_system": "Ba-Ho-O-Ta",
"density": 7.697247852078008,
"density_atomic": 0.064692337536618,
"volume": 154.57781216113375,
"volume_molar": 9.308893432071871,
"formula_full": "Ba2 Ho1 Ta1 O6",
"formula_reduced": "Ba2HoTaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.88606069,
"energy_per_atom": -8.588606068999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.76406068999998,
"band_gap": 3.3782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.015000Z",
"spacegroup": 225
},
{
"id": "mp-1204192",
"created_at": "2022-09-04T14:42:07.451744Z",
"structure_string": "Ba4 V4 Te4 O22\n1.0\n7.786780 0.000000 0.000000\n0.000000 7.696560 0.000000\n0.000000 0.615928 9.690538\nBa V Te O\n4 4 4 22\ndirect\n0.750000 0.365661 0.571738 Ba\n0.250000 0.634339 0.428262 Ba\n0.750000 0.631399 0.141805 Ba\n0.250000 0.368601 0.858195 Ba\n0.250000 0.815708 0.012390 V\n0.750000 0.184292 0.987610 V\n0.750000 0.889967 0.422984 V\n0.250000 0.110033 0.577016 V\n0.536249 0.786838 0.760020 Te\n0.036249 0.213162 0.239980 Te\n0.463751 0.213162 0.239980 Te\n0.963751 0.786838 0.760020 Te\n0.750000 0.693339 0.852334 O\n0.250000 0.306661 0.147666 O\n0.480435 0.581286 0.679449 O\n0.980435 0.418714 0.320551 O\n0.519565 0.418714 0.320551 O\n0.019565 0.581286 0.679449 O\n0.750000 0.838243 0.610202 O\n0.250000 0.161757 0.389798 O\n0.433334 0.696291 0.947834 O\n0.933334 0.303709 0.052166 O\n0.566666 0.303709 0.052166 O\n0.066666 0.696291 0.947834 O\n0.250000 0.017166 0.936092 O\n0.750000 0.982834 0.063908 O\n0.250000 0.820329 0.184685 O\n0.750000 0.179671 0.815315 O\n0.574853 0.795509 0.355569 O\n0.074853 0.204491 0.644431 O\n0.425147 0.204491 0.644431 O\n0.925147 0.795509 0.355569 O\n0.750000 0.115691 0.380445 O\n0.250000 0.884309 0.619555 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"V",
"Te",
"O"
],
"chemical_system": "Ba-O-Te-V",
"density": 4.61894795279787,
"density_atomic": 0.05854320088188815,
"volume": 580.7676978338706,
"volume_molar": 10.2866612506374,
"formula_full": "Ba4 V4 Te4 O22",
"formula_reduced": "Ba2V2Te2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -247.62458442,
"energy_per_atom": -7.283076012352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.71058442,
"band_gap": 3.2676000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.893000Z",
"spacegroup": 11
},
{
"id": "mp-11259",
"created_at": "2022-09-04T14:42:07.482204Z",
"structure_string": "Ti1 Au1\n1.0\n3.278944 0.000000 0.000000\n0.000000 3.278944 0.000000\n0.000000 0.000000 3.278944\nTi Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Au"
],
"chemical_system": "Au-Ti",
"density": 11.532356578173063,
"density_atomic": 0.05673198729727327,
"volume": 35.25348036056066,
"volume_molar": 10.615071050559592,
"formula_full": "Ti1 Au1",
"formula_reduced": "TiAu",
"formula_anonymous": "AB",
"energy": -11.80888284,
"energy_per_atom": -5.90444142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.80888284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9841511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.918000Z",
"spacegroup": 221
},
{
"id": "mp-1187887",
"created_at": "2022-09-04T14:42:07.505048Z",
"structure_string": "Th1 In1\n1.0\n3.509276 0.000000 0.000000\n0.000000 3.509276 0.000000\n0.000000 0.000000 4.660228\nTh In\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Th",
"In"
],
"chemical_system": "In-Th",
"density": 10.03589633369135,
"density_atomic": 0.034848796007855926,
"volume": 57.390791909974226,
"volume_molar": 17.280771360486703,
"formula_full": "Th1 In1",
"formula_reduced": "ThIn",
"formula_anonymous": "AB",
"energy": -10.74404654,
"energy_per_atom": -5.37202327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.74404654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.859000Z",
"spacegroup": 123
},
{
"id": "mp-1096442",
"created_at": "2022-09-04T14:42:07.521892Z",
"structure_string": "Li2 Zn1 Ga1\n1.0\n-5.316634 5.462811 7.484779\n5.316634 -5.462811 7.484779\n5.316634 5.462811 -7.484779\nLi Zn Ga\n2 1 1\ndirect\n0.749294 0.000000 0.749294 Li\n0.250706 0.000000 0.250706 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ga"
],
"chemical_system": "Ga-Li-Zn",
"density": 0.28456681801197253,
"density_atomic": 0.004600108538219551,
"volume": 869.5447002535684,
"volume_molar": 130.9130145509749,
"formula_full": "Li2 Zn1 Ga1",
"formula_reduced": "Li2ZnGa",
"formula_anonymous": "ABC2",
"energy": -3.87591088,
"energy_per_atom": -0.96897772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.87591088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9997104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.146000Z",
"spacegroup": 71
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Co",
"Mo",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
"volume_molar": 5.316012407392084,
"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
"formula_anonymous": "ABCD6E7F24",
"energy": -885.7648146400002,
"energy_per_atom": -5.536030091500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.04881464,
"band_gap": 3.4214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
},
{
"id": "mp-1187948",
"created_at": "2022-09-04T14:42:07.552250Z",
"structure_string": "Zn6 Ni2\n1.0\n2.661743 -4.610275 0.000000\n2.661743 4.610275 0.000000\n0.000000 0.000000 4.285566\nZn Ni\n6 2\ndirect\n0.829605 0.170395 0.750000 Zn\n0.340790 0.170395 0.750000 Zn\n0.829605 0.659210 0.750000 Zn\n0.170395 0.829605 0.250000 Zn\n0.659210 0.829605 0.250000 Zn\n0.170395 0.340790 0.250000 Zn\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn",
"density": 8.04919685273091,
"density_atomic": 0.07606044313259495,
"volume": 105.17950817159621,
"volume_molar": 7.917572540961534,
"formula_full": "Zn6 Ni2",
"formula_reduced": "Zn3Ni",
"formula_anonymous": "AB3",
"energy": -20.43139101,
"energy_per_atom": -2.55392387625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43139101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.521000Z",
"spacegroup": 194
},
{
"id": "mp-1236123",
"created_at": "2022-09-04T14:42:07.564944Z",
"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.349783 0.039979 0.651242\n0.025321 -0.014620 8.675669\n1.640269 -2.920987 0.651242\nLi Er Tl O\n1 1 1 2\ndirect\n0.273341 0.242630 0.273341 Li\n0.522189 0.517552 0.522189 Er\n0.038188 0.940829 0.038188 Tl\n0.151954 0.627566 0.151954 O\n0.907185 0.356608 0.907185 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Li",
"Er",
"Tl",
"O"
],
"chemical_system": "Er-Li-O-Tl",
"density": 7.984172473548767,
"density_atomic": 0.05855322297835694,
"volume": 85.39239593776337,
"volume_molar": 10.284900563417263,
"formula_full": "Li1 Er1 Tl1 O2",
"formula_reduced": "LiErTlO2",
"formula_anonymous": "ABCD2",
"energy": -30.96026084,
"energy_per_atom": -6.192052168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.58626084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.530000Z",
"spacegroup": 160
},
{
"id": "mp-3507",
"created_at": "2022-09-04T14:42:07.575949Z",
"structure_string": "Lu1 Si2 Pd2\n1.0\n-2.059865 2.059865 4.981292\n2.059865 -2.059865 4.981292\n2.059865 2.059865 -4.981292\nLu Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.614939 0.614939 0.000000 Si\n0.385061 0.385061 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Pd"
],
"chemical_system": "Lu-Pd-Si",
"density": 8.72029223560403,
"density_atomic": 0.05914124948678825,
"volume": 84.54336090949458,
"volume_molar": 10.182640394409159,
"formula_full": "Lu1 Si2 Pd2",
"formula_reduced": "Lu(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.23120511,
"energy_per_atom": -6.046241022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.23120511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.539000Z",
"spacegroup": 139
},
{
"id": "mp-1200275",
"created_at": "2022-09-04T14:42:07.585748Z",
"structure_string": "Be8 As4 H20 O28\n1.0\n-6.337908 0.000000 1.767803\n-0.039953 0.000000 -8.507345\n0.000000 -11.150361 0.000000\nBe As H O\n8 4 20 28\ndirect\n0.474339 0.050031 0.804834 Be\n0.974339 0.550031 0.695166 Be\n0.525661 0.949969 0.195166 Be\n0.025661 0.449969 0.304834 Be\n0.306654 0.122621 0.576219 Be\n0.806654 0.622621 0.923781 Be\n0.693346 0.877379 0.423781 Be\n0.193346 0.377379 0.076219 Be\n0.627554 0.206492 0.382960 As\n0.127554 0.706492 0.117040 As\n0.372446 0.793508 0.617040 As\n0.872446 0.293508 0.882960 As\n0.956784 0.136263 0.537295 H\n0.456784 0.636263 0.962705 H\n0.043216 0.863737 0.462705 H\n0.543216 0.363737 0.037295 H\n0.047948 0.242300 0.655475 H\n0.547948 0.742300 0.844525 H\n0.952052 0.757700 0.344525 H\n0.452052 0.257700 0.155475 H\n0.552131 0.273619 0.688361 H\n0.052131 0.773619 0.811639 H\n0.447869 0.726381 0.311639 H\n0.947869 0.226381 0.188361 H\n0.204985 0.124364 0.915260 H\n0.704985 0.624364 0.584740 H\n0.795015 0.875636 0.084740 H\n0.295015 0.375636 0.415260 H\n0.281346 0.982309 0.981383 H\n0.781346 0.482309 0.518617 H\n0.718654 0.017691 0.018617 H\n0.218654 0.517691 0.481383 H\n0.079405 0.165895 0.593845 O\n0.579405 0.665895 0.906155 O\n0.920595 0.834105 0.406155 O\n0.420595 0.334105 0.093845 O\n0.270678 0.031781 0.900818 O\n0.770678 0.531781 0.599182 O\n0.729322 0.968219 0.099182 O\n0.229322 0.468219 0.400818 O\n0.450647 0.167472 0.695414 O\n0.950647 0.667472 0.804586 O\n0.549353 0.832528 0.304586 O\n0.049353 0.332528 0.195414 O\n0.693146 0.105940 0.882258 O\n0.193146 0.605940 0.617742 O\n0.306854 0.894060 0.117742 O\n0.806854 0.394060 0.382258 O\n0.448506 0.860296 0.759787 O\n0.948506 0.360296 0.740213 O\n0.551494 0.139704 0.240213 O\n0.051494 0.639704 0.259787 O\n0.414277 0.233103 0.460497 O\n0.914277 0.733103 0.039503 O\n0.585723 0.766897 0.539503 O\n0.085723 0.266897 0.960497 O\n0.256167 0.927827 0.547588 O\n0.756167 0.427827 0.952412 O\n0.743833 0.072173 0.452412 O\n0.243833 0.572173 0.047588 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Be",
"As",
"H",
"O"
],
"chemical_system": "As-Be-H-O",
"density": 2.316821779631045,
"density_atomic": 0.0996675607347426,
"volume": 602.0012886608642,
"volume_molar": 6.042227496695194,
"formula_full": "Be8 As4 H20 O28",
"formula_reduced": "Be2AsH5O7",
"formula_anonymous": "AB2C5D7",
"energy": -367.93940691,
"energy_per_atom": -6.1323234485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.70340691,
"band_gap": 4.3533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.367000Z",
"spacegroup": 14
},
{
"id": "mp-1341277",
"created_at": "2022-09-04T14:42:07.790308Z",
"structure_string": "Zn4 Cr4 O12\n1.0\n5.105534 0.000058 -0.000423\n0.000059 5.127049 -0.000361\n-0.000618 -0.000519 7.646973\nZn Cr O\n4 4 12\ndirect\n0.014314 0.030381 0.250011 Zn\n0.514086 0.469486 0.749966 Zn\n0.485718 0.530653 0.250013 Zn\n0.985980 0.969219 0.749984 Zn\n0.500109 0.000037 0.000081 Cr\n0.999779 0.499869 0.000215 Cr\n0.999825 0.499964 0.499866 Cr\n0.500104 0.000121 0.499855 Cr\n0.894514 0.578507 0.750034 O\n0.394578 0.921384 0.249967 O\n0.605579 0.078686 0.749972 O\n0.105470 0.421236 0.250035 O\n0.667976 0.320945 0.439449 O\n0.167966 0.179270 0.560192 O\n0.832039 0.820811 0.060496 O\n0.332053 0.679248 0.939847 O\n0.667943 0.320813 0.060582 O\n0.167974 0.179213 0.939771 O\n0.331993 0.679301 0.560132 O\n0.831999 0.820859 0.439530 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.48851766439863,
"density_atomic": 0.09991525547004586,
"volume": 200.16963281443952,
"volume_molar": 6.027248523430349,
"formula_full": "Zn4 Cr4 O12",
"formula_reduced": "ZnCrO3",
"formula_anonymous": "ABC3",
"energy": -139.81198755,
"energy_per_atom": -6.9905993775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.57198755,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.618000Z",
"spacegroup": 62
},
{
"id": "mp-1232105",
"created_at": "2022-09-04T14:42:07.811315Z",
"structure_string": "Er8 Mg4 S16\n1.0\n13.431215 0.000000 0.000000\n0.000000 7.830497 0.000000\n0.000000 0.000000 6.491225\nEr Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.232385 0.750000 0.000707 Er\n0.767615 0.250000 0.999293 Er\n0.267615 0.250000 0.500707 Er\n0.732385 0.750000 0.499293 Er\n0.092524 0.250000 0.925583 Mg\n0.907476 0.750000 0.074417 Mg\n0.407476 0.750000 0.425583 Mg\n0.592524 0.250000 0.574417 Mg\n0.168186 0.007937 0.742819 S\n0.831814 0.992063 0.257181 S\n0.331814 0.992063 0.242819 S\n0.668186 0.007937 0.757181 S\n0.668186 0.492063 0.757181 S\n0.331814 0.507937 0.242819 S\n0.831814 0.507937 0.257181 S\n0.168186 0.492063 0.742819 S\n0.071509 0.750000 0.248368 S\n0.928491 0.250000 0.751632 S\n0.428491 0.250000 0.748368 S\n0.571509 0.750000 0.251632 S\n0.092146 0.250000 0.293672 S\n0.907854 0.750000 0.706328 S\n0.407854 0.750000 0.793672 S\n0.592146 0.250000 0.206328 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Er",
"Mg",
"S"
],
"chemical_system": "Er-Mg-S",
"density": 4.738935191276744,
"density_atomic": 0.04101349123039373,
"volume": 682.7021831111547,
"volume_molar": 14.683316585195243,
"formula_full": "Er8 Mg4 S16",
"formula_reduced": "Er2MgS4",
"formula_anonymous": "AB2C4",
"energy": -169.49163106,
"energy_per_atom": -6.053272537857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.44363106,
"band_gap": 2.5431000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.854000Z",
"spacegroup": 62
}
]
}