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=band_gap&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=43",
"results": [
{
"id": "mp-29736",
"created_at": "2022-09-04T14:45:09.310943Z",
"structure_string": "Y2 Al2 Ge2\n1.0\n2.036596 -5.236052 0.000000\n2.036596 5.236052 0.000000\n0.000000 0.000000 5.786273\nY Al Ge\n2 2 2\ndirect\n0.310256 0.689744 0.250000 Y\n0.689744 0.310256 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.394401 0.605599 0.750000 Ge\n0.605599 0.394401 0.250000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Y",
"density": 5.073594944041729,
"density_atomic": 0.04861983685717227,
"volume": 123.40641984517264,
"volume_molar": 12.386180516588116,
"formula_full": "Y2 Al2 Ge2",
"formula_reduced": "YAlGe",
"formula_anonymous": "ABC",
"energy": -33.66076413,
"energy_per_atom": -5.6101273549999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.66076413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.027000Z",
"spacegroup": 63
},
{
"id": "mp-1095938",
"created_at": "2022-09-04T14:45:09.320843Z",
"structure_string": "Be1 Nb1 Os2\n1.0\n-4.501326 5.325558 7.529105\n4.501326 -5.325558 7.529105\n4.501326 5.325558 -7.529105\nBe Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Nb\n0.000000 0.251888 0.251888 Os\n0.000000 0.748112 0.748112 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Nb",
"Os"
],
"chemical_system": "Be-Nb-Os",
"density": 1.1095021928882245,
"density_atomic": 0.005540526804265874,
"volume": 721.9530093997992,
"volume_molar": 108.69256611777983,
"formula_full": "Be1 Nb1 Os2",
"formula_reduced": "BeNbOs2",
"formula_anonymous": "ABC2",
"energy": -21.03969677,
"energy_per_atom": -5.2599241925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.03969677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3497339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.184000Z",
"spacegroup": 71
},
{
"id": "mp-1176150",
"created_at": "2022-09-04T14:45:07.712255Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.992503 0.000000 0.000000\n-0.145631 5.040987 0.000000\n-0.478347 -1.060172 19.307746\nLi Mn Co O\n9 2 5 16\ndirect\n0.002925 0.372182 0.131307 Li\n0.505764 0.622102 0.368840 Li\n0.000190 0.873106 0.625882 Li\n0.498205 0.126879 0.873620 Li\n0.496638 0.875465 0.132390 Li\n0.996095 0.132651 0.367676 Li\n0.499525 0.377447 0.625243 Li\n0.000749 0.623000 0.874804 Li\n0.499605 0.249793 0.249824 Li\n0.998793 0.000136 0.000448 Mn\n0.501346 0.999841 0.499925 Mn\n0.001155 0.500004 0.499276 Co\n0.500392 0.750059 0.750226 Co\n0.497574 0.500216 0.000257 Co\n0.999795 0.749796 0.250163 Co\n0.999535 0.250032 0.749686 Co\n0.477798 0.195589 0.057654 O\n0.993370 0.477544 0.305554 O\n0.503407 0.693769 0.558138 O\n0.996165 0.937074 0.807981 O\n0.967985 0.686113 0.055138 O\n0.515140 0.918565 0.304417 O\n0.970278 0.195183 0.558295 O\n0.496962 0.436227 0.807683 O\n0.483897 0.580466 0.195507 O\n0.030189 0.807752 0.443159 O\n0.503897 0.063206 0.692490 O\n0.031417 0.309221 0.943181 O\n0.007409 0.021233 0.194092 O\n0.496309 0.305896 0.441744 O\n0.003961 0.563795 0.692626 O\n0.523528 0.805657 0.942775 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.121986128641263,
"density_atomic": 0.10986724376177474,
"volume": 291.26060602180604,
"volume_molar": 5.481288647831937,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46014337,
"energy_per_atom": -6.4831294803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94214337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.398048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.590000Z",
"spacegroup": 1
},
{
"id": "mp-757725",
"created_at": "2022-09-04T14:45:09.611858Z",
"structure_string": "V3 Fe1 Sb2 P6 O24\n1.0\n7.760687 -4.352627 0.000000\n7.760687 4.352627 0.000000\n5.319490 0.000000 7.132786\nV Fe Sb P O\n3 1 2 6 24\ndirect\n0.353613 0.353613 0.353613 V\n0.145674 0.145674 0.145674 V\n0.646612 0.646612 0.646612 V\n0.849703 0.849703 0.849703 Fe\n0.994703 0.994703 0.994703 Sb\n0.500413 0.500413 0.500413 Sb\n0.040867 0.458932 0.750755 P\n0.458932 0.750755 0.040867 P\n0.750755 0.040867 0.458932 P\n0.249853 0.960909 0.539856 P\n0.539856 0.249853 0.960909 P\n0.960909 0.539856 0.249853 P\n0.492035 0.698395 0.885166 O\n0.698395 0.885166 0.492035 O\n0.885166 0.492035 0.698395 O\n0.062714 0.267822 0.915070 O\n0.009542 0.616305 0.801275 O\n0.233193 0.439377 0.583673 O\n0.267822 0.915070 0.062714 O\n0.439377 0.583673 0.233193 O\n0.197916 0.992813 0.385731 O\n0.583673 0.233193 0.439377 O\n0.082694 0.939683 0.734715 O\n0.385731 0.197916 0.992813 O\n0.616305 0.801275 0.009542 O\n0.915070 0.062714 0.267822 O\n0.415146 0.767139 0.562560 O\n0.801275 0.009542 0.616305 O\n0.562560 0.415146 0.767139 O\n0.734715 0.082694 0.939683 O\n0.767139 0.562560 0.415146 O\n0.992813 0.385731 0.197916 O\n0.939683 0.734715 0.082694 O\n0.115648 0.507479 0.302020 O\n0.302020 0.115648 0.507479 O\n0.507479 0.302020 0.115648 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb-V",
"density": 3.5218162501400547,
"density_atomic": 0.07470706779275847,
"volume": 481.8821172297377,
"volume_molar": 8.06100538801195,
"formula_full": "V3 Fe1 Sb2 P6 O24",
"formula_reduced": "V3FeSb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.46342701,
"energy_per_atom": -7.87398408361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.61942701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.999444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.200000Z",
"spacegroup": 146
},
{
"id": "mp-680401",
"created_at": "2022-09-04T14:45:08.536912Z",
"structure_string": "U12 Zn102\n1.0\n4.495995 -7.787291 0.000000\n4.495995 7.787291 0.000000\n0.000000 0.000000 26.345724\nU Zn\n12 102\ndirect\n0.333333 0.666667 0.750000 U\n0.333333 0.666667 0.414795 U\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.250000 U\n0.000000 0.000000 0.918626 U\n0.000000 0.000000 0.418626 U\n0.000000 0.000000 0.081374 U\n0.666667 0.333333 0.914795 U\n0.666667 0.333333 0.750000 U\n0.666667 0.333333 0.585205 U\n0.333333 0.666667 0.085205 U\n0.000000 0.000000 0.581374 U\n0.829074 0.658148 0.659334 Zn\n0.162313 0.324625 0.492665 Zn\n0.631489 0.964981 0.583487 Zn\n0.666508 0.631489 0.416513 Zn\n0.324625 0.162313 0.992665 Zn\n0.333333 0.666667 0.866904 Zn\n0.170926 0.829074 0.340666 Zn\n0.504750 0.009499 0.674177 Zn\n0.324625 0.162313 0.507335 Zn\n0.495250 0.990501 0.174177 Zn\n0.833377 0.666754 0.333200 Zn\n0.368511 0.333492 0.416513 Zn\n0.000000 0.000000 0.699451 Zn\n0.333492 0.368511 0.916513 Zn\n0.500000 0.500000 0.000000 Zn\n0.658148 0.829074 0.159334 Zn\n0.333492 0.964981 0.583487 Zn\n0.964981 0.631489 0.083487 Zn\n0.829074 0.658148 0.840666 Zn\n0.631489 0.666508 0.916513 Zn\n0.964981 0.333492 0.416513 Zn\n0.666508 0.631489 0.083487 Zn\n0.658148 0.829074 0.340666 Zn\n0.990501 0.495250 0.674177 Zn\n0.162313 0.324625 0.007335 Zn\n0.837687 0.675375 0.992665 Zn\n0.300172 0.004125 0.750000 Zn\n0.995875 0.699828 0.750000 Zn\n0.162313 0.837687 0.492665 Zn\n0.833377 0.666754 0.166800 Zn\n0.333246 0.166623 0.333200 Zn\n0.000000 0.000000 0.800549 Zn\n0.837687 0.162313 0.507335 Zn\n0.495250 0.504750 0.174177 Zn\n0.035019 0.368511 0.583487 Zn\n0.837687 0.162313 0.992665 Zn\n0.504750 0.009499 0.825823 Zn\n0.333333 0.666667 0.967580 Zn\n0.035019 0.368511 0.916513 Zn\n0.333492 0.964981 0.916513 Zn\n0.631489 0.964981 0.916513 Zn\n0.368511 0.035019 0.416513 Zn\n0.166623 0.333246 0.666800 Zn\n0.837687 0.675375 0.507335 Zn\n0.333333 0.666667 0.532420 Zn\n0.666754 0.833377 0.833200 Zn\n0.000000 0.000000 0.300549 Zn\n0.333492 0.368511 0.583487 Zn\n0.296048 0.995875 0.250000 Zn\n0.341852 0.170926 0.659334 Zn\n0.666667 0.333333 0.467580 Zn\n0.666667 0.333333 0.366904 Zn\n0.004125 0.300172 0.250000 Zn\n0.631489 0.666508 0.583487 Zn\n0.666508 0.035019 0.416513 Zn\n0.675375 0.837687 0.007335 Zn\n0.296048 0.300172 0.250000 Zn\n0.500000 0.000000 0.500000 Zn\n0.995875 0.296048 0.750000 Zn\n0.162313 0.837687 0.007335 Zn\n0.829074 0.170926 0.659334 Zn\n0.170926 0.829074 0.159334 Zn\n0.000000 0.500000 0.000000 Zn\n0.166623 0.833377 0.833200 Zn\n0.699828 0.703952 0.250000 Zn\n0.504750 0.495250 0.825823 Zn\n0.964981 0.333492 0.083487 Zn\n0.829074 0.170926 0.840666 Zn\n0.703952 0.699828 0.750000 Zn\n0.166623 0.333246 0.833200 Zn\n0.000000 0.000000 0.199451 Zn\n0.009499 0.504750 0.174177 Zn\n0.675375 0.837687 0.492665 Zn\n0.666508 0.035019 0.083487 Zn\n0.035019 0.666508 0.583487 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.009499 0.504750 0.325823 Zn\n0.990501 0.495250 0.825823 Zn\n0.964981 0.631489 0.416513 Zn\n0.035019 0.666508 0.916513 Zn\n0.495250 0.990501 0.325823 Zn\n0.495250 0.504750 0.325823 Zn\n0.170926 0.341852 0.159334 Zn\n0.368511 0.333492 0.083487 Zn\n0.300172 0.296048 0.750000 Zn\n0.833377 0.166623 0.333200 Zn\n0.333246 0.166623 0.166800 Zn\n0.333333 0.666667 0.633096 Zn\n0.341852 0.170926 0.840666 Zn\n0.004125 0.703952 0.250000 Zn\n0.170926 0.341852 0.340666 Zn\n0.166623 0.833377 0.666800 Zn\n0.703952 0.004125 0.750000 Zn\n0.833377 0.166623 0.166800 Zn\n0.500000 0.500000 0.500000 Zn\n0.666754 0.833377 0.666800 Zn\n0.368511 0.035019 0.083487 Zn\n0.504750 0.495250 0.674177 Zn\n0.699828 0.995875 0.250000 Zn\n0.666667 0.333333 0.133096 Zn\n0.666667 0.333333 0.032420 Zn\n",
"nsites": 114,
"nelements": 2,
"elements": [
"U",
"Zn"
],
"chemical_system": "U-Zn",
"density": 8.576329300287968,
"density_atomic": 0.06179488015689982,
"volume": 1844.8130283698126,
"volume_molar": 9.745371695372707,
"formula_full": "U12 Zn102",
"formula_reduced": "U2Zn17",
"formula_anonymous": "A2B17",
"energy": -271.38076011,
"energy_per_atom": -2.3805329834210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.38076011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.3275642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.088000Z",
"spacegroup": 194
},
{
"id": "mp-1173335",
"created_at": "2022-09-04T14:45:11.888614Z",
"structure_string": "Sb2 S2 I4\n1.0\n5.523541 0.000000 0.000000\n0.000000 12.343028 0.000000\n0.000000 0.000000 6.394551\nSb S I\n2 2 4\ndirect\n0.750000 0.296720 0.170951 Sb\n0.750000 0.796720 0.329049 Sb\n0.750000 0.631988 0.146889 S\n0.750000 0.131988 0.353111 S\n0.250000 0.886633 0.252244 I\n0.250000 0.386633 0.247756 I\n0.750000 0.719440 0.751561 I\n0.750000 0.219440 0.748439 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sb",
"S",
"I"
],
"chemical_system": "I-S-Sb",
"density": 3.1052750800566176,
"density_atomic": 0.01835019295702775,
"volume": 435.96271814330777,
"volume_molar": 32.81786068464007,
"formula_full": "Sb2 S2 I4",
"formula_reduced": "SbSI2",
"formula_anonymous": "ABC2",
"energy": -25.373684410000003,
"energy_per_atom": -3.1717105512500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.85168441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.089000Z",
"spacegroup": 26
},
{
"id": "mp-1102017",
"created_at": "2022-09-04T14:45:09.258559Z",
"structure_string": "Cd4 Br4 O4\n1.0\n7.512552 0.000000 0.000000\n0.000000 5.515130 0.000000\n0.000000 2.768349 6.159925\nCd Br O\n4 4 4\ndirect\n0.871565 0.007032 0.213843 Cd\n0.371565 0.992968 0.286157 Cd\n0.128435 0.992968 0.786157 Cd\n0.628435 0.007032 0.713843 Cd\n0.605909 0.633706 0.188874 Br\n0.105909 0.366294 0.311126 Br\n0.394091 0.366294 0.811126 Br\n0.894091 0.633706 0.688874 Br\n0.638445 0.137994 0.344294 O\n0.138445 0.862006 0.155706 O\n0.361555 0.862006 0.655706 O\n0.861555 0.137994 0.844294 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"Br",
"O"
],
"chemical_system": "Br-Cd-O",
"density": 5.421378280078148,
"density_atomic": 0.04701782948339605,
"volume": 255.22233016387324,
"volume_molar": 12.808206644516988,
"formula_full": "Cd4 Br4 O4",
"formula_reduced": "CdBrO",
"formula_anonymous": "ABC",
"energy": -40.6375176,
"energy_per_atom": -3.3864598000000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.7535176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8141588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.964000Z",
"spacegroup": 14
},
{
"id": "mp-568376",
"created_at": "2022-09-04T14:45:08.538743Z",
"structure_string": "Ta10 Ga6\n1.0\n-5.137252 5.137252 2.568276\n5.137252 -5.137252 2.568276\n5.137252 5.137252 -2.568276\nTa Ga\n10 6\ndirect\n0.425095 0.722286 0.147381 Ta\n0.250000 0.750000 0.500000 Ta\n0.925095 0.777714 0.702810 Ta\n0.074905 0.222286 0.297190 Ta\n0.750000 0.250000 0.500000 Ta\n0.277714 0.425095 0.702810 Ta\n0.574905 0.277714 0.852619 Ta\n0.222286 0.925095 0.147381 Ta\n0.722286 0.574905 0.297190 Ta\n0.777714 0.074905 0.852619 Ta\n0.833816 0.333816 0.167632 Ga\n0.250000 0.250000 0.000000 Ga\n0.333816 0.166184 0.500000 Ga\n0.166184 0.666184 0.832368 Ga\n0.750000 0.750000 0.000000 Ga\n0.666184 0.833816 0.500000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Ga"
],
"chemical_system": "Ga-Ta",
"density": 13.644736323183151,
"density_atomic": 0.05901420461480688,
"volume": 271.1211665807242,
"volume_molar": 10.204561426028308,
"formula_full": "Ta10 Ga6",
"formula_reduced": "Ta5Ga3",
"formula_anonymous": "A3B5",
"energy": -140.83473698,
"energy_per_atom": -8.80217106125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.83473698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.190000Z",
"spacegroup": 140
},
{
"id": "mp-21382",
"created_at": "2022-09-04T14:45:08.574194Z",
"structure_string": "Dy4 Al2 Ge4\n1.0\n7.018764 0.000000 0.000000\n0.000000 7.018764 0.000000\n0.000000 0.000000 4.314245\nDy Al Ge\n4 2 4\ndirect\n0.323728 0.823728 0.500000 Dy\n0.823728 0.676272 0.500000 Dy\n0.176272 0.323728 0.500000 Dy\n0.676272 0.176272 0.500000 Dy\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.870606 0.370606 0.000000 Ge\n0.370606 0.129394 0.000000 Ge\n0.129394 0.629394 0.000000 Ge\n0.629394 0.870606 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Ge"
],
"chemical_system": "Al-Dy-Ge",
"density": 7.770301641335357,
"density_atomic": 0.04705154794365943,
"volume": 212.53285889710202,
"volume_molar": 12.799027924035666,
"formula_full": "Dy4 Al2 Ge4",
"formula_reduced": "Dy2AlGe2",
"formula_anonymous": "AB2C2",
"energy": -51.65402911,
"energy_per_atom": -5.165402911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.65402911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.198000Z",
"spacegroup": 127
},
{
"id": "mp-1522571",
"created_at": "2022-09-04T14:45:09.273554Z",
"structure_string": "Ba1 Sr1 Pr1 Sn1 O6\n1.0\n0.000000 -4.382555 -4.382555\n4.382555 0.000000 -4.382555\n4.382555 -4.382555 -0.000000\nBa Sr Pr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sn\n0.735797 0.264203 0.264203 O\n0.264203 0.735797 0.735797 O\n0.735797 0.264203 0.735797 O\n0.264203 0.735797 0.264203 O\n0.735797 0.735797 0.264203 O\n0.264203 0.264203 0.735797 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Pr-Sn-Sr",
"density": 5.726442075441538,
"density_atomic": 0.05940019614511327,
"volume": 168.3496124418552,
"volume_molar": 10.138250630162993,
"formula_full": "Ba1 Sr1 Pr1 Sn1 O6",
"formula_reduced": "BaSrPrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.61719739,
"energy_per_atom": -6.961719739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.49519739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.921000Z",
"spacegroup": 216
},
{
"id": "mp-27179",
"created_at": "2022-09-04T14:45:10.048348Z",
"structure_string": "Cs2 Cr2 Br6\n1.0\n3.879954 -6.720277 0.000000\n3.879954 6.720277 0.000000\n0.000000 0.000000 6.492639\nCs Cr Br\n2 2 6\ndirect\n0.666667 0.333333 0.255874 Cs\n0.333333 0.666667 0.755874 Cs\n0.000000 0.000000 0.513926 Cr\n0.000000 0.000000 0.013926 Cr\n0.684911 0.842455 0.263367 Br\n0.842455 0.157545 0.763367 Br\n0.157545 0.842455 0.263367 Br\n0.315089 0.157545 0.763367 Br\n0.842455 0.684911 0.763367 Br\n0.157545 0.315089 0.263367 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Cr",
"Br"
],
"chemical_system": "Br-Cr-Cs",
"density": 4.164932248951431,
"density_atomic": 0.029534865474128334,
"volume": 338.5828863435895,
"volume_molar": 20.389938004881774,
"formula_full": "Cs2 Cr2 Br6",
"formula_reduced": "CsCrBr3",
"formula_anonymous": "ABC3",
"energy": -45.44500072,
"energy_per_atom": -4.544500072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.24100072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9899598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.831000Z",
"spacegroup": 186
},
{
"id": "mp-1018699",
"created_at": "2022-09-04T14:45:11.015870Z",
"structure_string": "Eu2 Zn2 Ge2\n1.0\n4.312046 0.000000 0.000000\n0.000000 4.343709 0.000000\n0.000000 0.000000 7.506307\nEu Zn Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.333502 Zn\n0.000000 0.500000 0.666498 Zn\n0.500000 0.500000 0.168163 Ge\n0.500000 0.500000 0.831837 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Ge"
],
"chemical_system": "Eu-Ge-Zn",
"density": 6.850560853252752,
"density_atomic": 0.042675716354946824,
"volume": 140.59517947153336,
"volume_molar": 14.111399349250606,
"formula_full": "Eu2 Zn2 Ge2",
"formula_reduced": "EuZnGe",
"formula_anonymous": "ABC",
"energy": -35.39549831,
"energy_per_atom": -5.8992497183333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.39549831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1240786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.452000Z",
"spacegroup": 47
}
]
}