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=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=15",
"results": [
{
"id": "mp-1192639",
"created_at": "2022-09-04T14:46:38.794025Z",
"structure_string": "K8 Be4 F16\n1.0\n0.000000 -5.781989 0.000000\n-7.400964 0.000000 0.000000\n0.000000 0.000000 -10.053062\nK Be F\n8 4 16\ndirect\n0.748643 0.339972 0.587080 K\n0.248643 0.660028 0.412920 K\n0.248643 0.160028 0.087080 K\n0.748643 0.839972 0.912920 K\n0.260137 0.496731 0.805181 K\n0.760137 0.503269 0.194819 K\n0.760137 0.003269 0.305181 K\n0.260137 0.996731 0.694819 K\n0.750420 0.271219 0.916843 Be\n0.250420 0.728781 0.083157 Be\n0.250420 0.228781 0.416843 Be\n0.750420 0.771219 0.583157 Be\n0.536187 0.191607 0.841428 F\n0.036187 0.808393 0.158572 F\n0.036187 0.308393 0.341428 F\n0.536187 0.691607 0.658572 F\n0.978531 0.209608 0.845130 F\n0.478531 0.790392 0.154870 F\n0.478531 0.290392 0.345130 F\n0.978531 0.709608 0.654870 F\n0.729653 0.479409 0.919982 F\n0.229653 0.520591 0.080018 F\n0.229653 0.020591 0.419982 F\n0.729653 0.979409 0.580018 F\n0.252430 0.314022 0.561156 F\n0.752430 0.685978 0.438844 F\n0.752430 0.185978 0.061156 F\n0.252430 0.814022 0.938844 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Be",
"F"
],
"chemical_system": "Be-F-K",
"density": 2.5198326693819486,
"density_atomic": 0.0650869794855247,
"volume": 430.19356899527315,
"volume_molar": 9.252450809058239,
"formula_full": "K8 Be4 F16",
"formula_reduced": "K2BeF4",
"formula_anonymous": "AB2C4",
"energy": -147.50233035,
"energy_per_atom": -5.267940369642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.11033035,
"band_gap": 6.8658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.910000Z",
"spacegroup": 33
},
{
"id": "mp-726002",
"created_at": "2022-09-04T14:46:38.800994Z",
"structure_string": "K8 I12 N4 O48\n1.0\n7.126454 0.000000 0.000000\n0.000000 10.868589 0.000000\n0.000000 0.000000 15.965901\nK I N O\n8 12 4 48\ndirect\n0.837512 0.533516 0.903657 K\n0.662488 0.466484 0.403657 K\n0.337512 0.966484 0.096343 K\n0.162488 0.033516 0.596343 K\n0.859307 0.625876 0.168961 K\n0.640693 0.374124 0.668961 K\n0.359307 0.874124 0.831039 K\n0.140693 0.125876 0.331039 K\n0.992416 0.771300 0.428952 I\n0.507584 0.228700 0.928952 I\n0.492416 0.728700 0.571048 I\n0.007584 0.271300 0.071048 I\n0.843090 0.869993 0.965483 I\n0.656910 0.130007 0.465483 I\n0.343090 0.630007 0.034517 I\n0.156910 0.369993 0.534517 I\n0.480340 0.824369 0.321731 I\n0.019660 0.175631 0.821731 I\n0.980340 0.675631 0.678269 I\n0.519660 0.324369 0.178269 I\n0.827546 0.963628 0.173082 N\n0.672454 0.036372 0.673082 N\n0.327546 0.536372 0.826918 N\n0.172454 0.463628 0.326918 N\n0.467738 0.565836 0.548112 O\n0.032262 0.434164 0.048112 O\n0.967738 0.934164 0.451888 O\n0.532262 0.065836 0.951888 O\n0.744495 0.721855 0.413256 O\n0.755505 0.278145 0.913256 O\n0.244495 0.778145 0.586744 O\n0.255505 0.221855 0.086744 O\n0.012289 0.774758 0.312013 O\n0.487711 0.225242 0.812013 O\n0.512289 0.725242 0.687987 O\n0.987711 0.274758 0.187987 O\n0.959888 0.735782 0.010930 O\n0.540112 0.264218 0.510930 O\n0.459888 0.764218 0.989070 O\n0.040112 0.235782 0.489070 O\n0.759585 0.804833 0.865320 O\n0.740415 0.195167 0.365320 O\n0.259585 0.695167 0.134680 O\n0.240415 0.304833 0.634680 O\n0.460992 0.034861 0.430835 O\n0.039008 0.965139 0.930835 O\n0.960992 0.465139 0.569165 O\n0.539008 0.534861 0.069165 O\n0.788121 0.594791 0.732010 O\n0.711879 0.405209 0.232010 O\n0.288121 0.905209 0.267990 O\n0.211879 0.094791 0.767990 O\n0.004509 0.816275 0.740659 O\n0.495491 0.183725 0.240659 O\n0.504509 0.683725 0.259341 O\n0.995491 0.316275 0.759341 O\n0.847868 0.735837 0.587487 O\n0.652132 0.264163 0.087487 O\n0.347868 0.764163 0.412513 O\n0.152132 0.235837 0.912513 O\n0.691441 0.890604 0.160224 O\n0.808559 0.109396 0.660224 O\n0.191441 0.609396 0.839776 O\n0.308559 0.390604 0.339776 O\n0.934384 0.991147 0.110300 O\n0.565616 0.008853 0.610300 O\n0.434384 0.508853 0.889700 O\n0.065616 0.491147 0.389700 O\n0.859539 0.007357 0.242899 O\n0.640461 0.992643 0.742899 O\n0.359539 0.492643 0.757101 O\n0.140461 0.507357 0.257101 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"I",
"N",
"O"
],
"chemical_system": "I-K-N-O",
"density": 3.5713428872610584,
"density_atomic": 0.05822270949040564,
"volume": 1236.6308718742243,
"volume_molar": 10.343284970261257,
"formula_full": "K8 I12 N4 O48",
"formula_reduced": "K2I3NO12",
"formula_anonymous": "AB2C3D12",
"energy": -369.13743401,
"energy_per_atom": -5.126908805694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.16143401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0192988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.164000Z",
"spacegroup": 19
},
{
"id": "mp-1078991",
"created_at": "2022-09-04T14:46:38.997491Z",
"structure_string": "Er2 Te6\n1.0\n2.168717 -12.929850 0.000000\n2.168717 12.929850 0.000000\n0.000000 0.000000 4.340136\nEr Te\n2 6\ndirect\n0.169737 0.830263 0.750000 Er\n0.830263 0.169737 0.250000 Er\n0.925398 0.074602 0.750000 Te\n0.074602 0.925398 0.250000 Te\n0.574719 0.425281 0.750000 Te\n0.425281 0.574719 0.250000 Te\n0.293320 0.706680 0.750000 Te\n0.706680 0.293320 0.250000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Te"
],
"chemical_system": "Er-Te",
"density": 7.5051376760500474,
"density_atomic": 0.032867016464758717,
"volume": 243.40511736372267,
"volume_molar": 18.322748480858223,
"formula_full": "Er2 Te6",
"formula_reduced": "ErTe3",
"formula_anonymous": "AB3",
"energy": -37.64783658,
"energy_per_atom": -4.7059795725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.11583658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.765000Z",
"spacegroup": 63
},
{
"id": "mp-17724",
"created_at": "2022-09-04T14:46:39.030178Z",
"structure_string": "K4 Na8 Co4 O10\n1.0\n6.384509 0.000000 0.000000\n0.000000 6.384509 0.000000\n0.000000 0.000000 10.483017\nK Na Co O\n4 8 4 10\ndirect\n0.196083 0.803917 0.500000 K\n0.803917 0.196083 0.500000 K\n0.303917 0.303917 0.000000 K\n0.696083 0.696083 0.000000 K\n0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.500000 0.500000 0.279593 Na\n0.500000 0.500000 0.720407 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.000000 0.779593 Na\n0.000000 0.000000 0.220407 Na\n0.213712 0.786288 0.000000 Co\n0.713712 0.713712 0.500000 Co\n0.786288 0.213712 0.000000 Co\n0.286288 0.286288 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.213273 0.213273 0.338536 O\n0.786727 0.786727 0.661464 O\n0.213273 0.213273 0.661464 O\n0.713273 0.286727 0.161464 O\n0.286727 0.713273 0.838536 O\n0.713273 0.286727 0.838536 O\n0.286727 0.713273 0.161464 O\n0.786727 0.786727 0.338536 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Co",
"O"
],
"chemical_system": "Co-K-Na-O",
"density": 2.8602771466130616,
"density_atomic": 0.060846002489339406,
"volume": 427.3082690116801,
"volume_molar": 9.897348245770322,
"formula_full": "K4 Na8 Co4 O10",
"formula_reduced": "K2Na4Co2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -122.36586208,
"energy_per_atom": -4.706379310769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.94386208,
"band_gap": 1.2404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.629000Z",
"spacegroup": 136
},
{
"id": "mp-1189376",
"created_at": "2022-09-04T14:46:38.860422Z",
"structure_string": "Ba4 Sm2 Ga2 Se10\n1.0\n7.433161 0.000000 0.000000\n-2.672722 8.464723 0.000000\n-2.164147 -3.074201 8.852659\nBa Sm Ga Se\n4 2 2 10\ndirect\n0.634273 0.978408 0.292717 Ba\n0.365727 0.021592 0.707283 Ba\n0.340065 0.509601 0.705084 Ba\n0.659935 0.490399 0.294916 Ba\n0.997238 0.730718 0.997570 Sm\n0.002762 0.269282 0.002430 Sm\n0.804369 0.871089 0.686951 Ga\n0.195631 0.128911 0.313049 Ga\n0.988436 0.685652 0.681310 Se\n0.011564 0.314348 0.318690 Se\n0.982863 0.149542 0.685251 Se\n0.017137 0.850458 0.314749 Se\n0.707235 0.906059 0.922588 Se\n0.292765 0.093941 0.077412 Se\n0.702038 0.409666 0.945098 Se\n0.297962 0.590334 0.054902 Se\n0.488815 0.740426 0.492236 Se\n0.511185 0.259574 0.507764 Se\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se-Sm",
"density": 5.303750480629185,
"density_atomic": 0.032315618985128136,
"volume": 557.0061959290869,
"volume_molar": 18.635387311539446,
"formula_full": "Ba4 Sm2 Ga2 Se10",
"formula_reduced": "Ba2SmGaSe5",
"formula_anonymous": "ABC2D5",
"energy": -92.47140422,
"energy_per_atom": -5.137300234444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.75140421999998,
"band_gap": 1.7080000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.099000Z",
"spacegroup": 2
},
{
"id": "mp-10135",
"created_at": "2022-09-04T14:46:37.914534Z",
"structure_string": "Yb1 B1 Pd3\n1.0\n4.281950 0.000000 0.000000\n0.000000 4.281950 0.000000\n0.000000 0.000000 4.281950\nYb B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"B",
"Pd"
],
"chemical_system": "B-Pd-Yb",
"density": 10.641139460462322,
"density_atomic": 0.06368618426136587,
"volume": 78.50996347151488,
"volume_molar": 9.455961021758418,
"formula_full": "Yb1 B1 Pd3",
"formula_reduced": "YbBPd3",
"formula_anonymous": "ABC3",
"energy": -27.04785421,
"energy_per_atom": -5.409570842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.04785421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.229000Z",
"spacegroup": 221
},
{
"id": "mp-29239",
"created_at": "2022-09-04T14:46:37.271797Z",
"structure_string": "Lu4 B8 Ru4\n1.0\n5.262881 0.000000 0.000000\n0.000000 5.829858 0.000000\n0.000000 0.000000 6.288542\nLu B Ru\n4 8 4\ndirect\n0.250000 0.511273 0.665576 Lu\n0.750000 0.488727 0.334424 Lu\n0.250000 0.011273 0.834424 Lu\n0.750000 0.988727 0.165576 Lu\n0.916186 0.134714 0.535183 B\n0.416186 0.865286 0.464817 B\n0.583814 0.634714 0.964817 B\n0.083814 0.365286 0.035183 B\n0.083814 0.865286 0.464817 B\n0.916186 0.634714 0.964817 B\n0.416186 0.365286 0.035183 B\n0.583814 0.134714 0.535183 B\n0.750000 0.819395 0.681656 Ru\n0.750000 0.319395 0.818344 Ru\n0.250000 0.180605 0.318344 Ru\n0.250000 0.680605 0.181656 Ru\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"B",
"Ru"
],
"chemical_system": "B-Lu-Ru",
"density": 10.246997128776938,
"density_atomic": 0.082925574698747,
"volume": 192.9440954509509,
"volume_molar": 7.262103135103137,
"formula_full": "Lu4 B8 Ru4",
"formula_reduced": "LuB2Ru",
"formula_anonymous": "ABC2",
"energy": -119.30016105,
"energy_per_atom": -7.456260065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.30016105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.697000Z",
"spacegroup": 62
},
{
"id": "mp-555302",
"created_at": "2022-09-04T14:46:38.886376Z",
"structure_string": "Cs6 Fe6 F18\n1.0\n3.150437 -5.456716 0.000000\n3.150437 5.456716 0.000000\n0.000000 0.000000 14.847482\nCs Fe F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.095355 Cs\n0.666667 0.333333 0.595355 Cs\n0.666667 0.333333 0.904645 Cs\n0.333333 0.666667 0.404645 Cs\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.652964 Fe\n0.666667 0.333333 0.152964 Fe\n0.666667 0.333333 0.347036 Fe\n0.333333 0.666667 0.847036 Fe\n0.000000 0.000000 0.500000 Fe\n0.331916 0.165958 0.078928 F\n0.834042 0.165958 0.421072 F\n0.834042 0.668084 0.421072 F\n0.331916 0.165958 0.421072 F\n0.668084 0.834042 0.921072 F\n0.165958 0.331916 0.578928 F\n0.522088 0.044176 0.250000 F\n0.477912 0.522088 0.750000 F\n0.044176 0.522088 0.750000 F\n0.955824 0.477912 0.250000 F\n0.522088 0.477912 0.250000 F\n0.477912 0.955824 0.750000 F\n0.834042 0.668084 0.078928 F\n0.165958 0.834042 0.578928 F\n0.668084 0.834042 0.578928 F\n0.165958 0.331916 0.921072 F\n0.834042 0.165958 0.078928 F\n0.165958 0.834042 0.921072 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.796243831305913,
"density_atomic": 0.05876737620734654,
"volume": 510.4873134739285,
"volume_molar": 10.247421526447473,
"formula_full": "Cs6 Fe6 F18",
"formula_reduced": "CsFeF3",
"formula_anonymous": "ABC3",
"energy": -172.95909113,
"energy_per_atom": -5.7653030376666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.10709113,
"band_gap": 3.4247,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0012438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.958000Z",
"spacegroup": 194
},
{
"id": "mp-1189122",
"created_at": "2022-09-04T14:46:38.017257Z",
"structure_string": "K6 Yb2 N12\n1.0\n5.359931 3.094558 4.871230\n-5.359931 3.094558 4.871230\n0.000000 -6.189116 4.871230\nK Yb N\n6 2 12\ndirect\n0.662679 0.000000 0.337321 K\n0.337321 0.662679 0.000000 K\n0.000000 0.337321 0.662679 K\n0.843606 0.500000 0.156394 K\n0.156394 0.843606 0.500000 K\n0.500000 0.156394 0.843606 K\n0.746994 0.746994 0.746994 Yb\n0.253006 0.253006 0.253006 Yb\n0.679803 0.461381 0.846783 N\n0.846783 0.679803 0.461381 N\n0.461381 0.846783 0.679803 N\n0.153217 0.538619 0.320197 N\n0.538619 0.320197 0.153217 N\n0.320197 0.153217 0.538619 N\n0.640330 0.835537 0.021115 N\n0.021115 0.640330 0.835537 N\n0.835537 0.021115 0.640330 N\n0.978885 0.164463 0.359670 N\n0.164463 0.359670 0.978885 N\n0.359670 0.978885 0.164463 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Yb",
"N"
],
"chemical_system": "K-N-Yb",
"density": 2.564710424000536,
"density_atomic": 0.04125554073256472,
"volume": 484.7833683637351,
"volume_molar": 14.597168411966722,
"formula_full": "K6 Yb2 N12",
"formula_reduced": "K3YbN6",
"formula_anonymous": "AB3C6",
"energy": -80.17351036999999,
"energy_per_atom": -4.0086755185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.84151037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9982623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.806000Z",
"spacegroup": 155
},
{
"id": "mp-759866",
"created_at": "2022-09-04T14:46:38.910954Z",
"structure_string": "Te4 H12 C4 Cl12\n1.0\n6.687362 0.000000 0.000000\n0.000000 10.559015 0.000000\n0.000000 5.368231 9.508353\nTe H C Cl\n4 12 4 12\ndirect\n0.397082 0.322681 0.764045 Te\n0.897082 0.677319 0.735955 Te\n0.102918 0.322681 0.264045 Te\n0.602918 0.677319 0.235955 Te\n0.692775 0.180873 0.944339 H\n0.600862 0.324108 0.974899 H\n0.100862 0.675892 0.525101 H\n0.962088 0.843968 0.458503 H\n0.192775 0.819127 0.555661 H\n0.462088 0.156032 0.041497 H\n0.537912 0.843968 0.958503 H\n0.807225 0.180873 0.444339 H\n0.037912 0.156032 0.541497 H\n0.899138 0.324108 0.474899 H\n0.399138 0.675892 0.025101 H\n0.307225 0.819127 0.055661 H\n0.560283 0.233705 0.957919 C\n0.060283 0.766295 0.542081 C\n0.939717 0.233705 0.457919 C\n0.439717 0.766295 0.042081 C\n0.117222 0.161470 0.865782 Cl\n0.736511 0.497433 0.640280 Cl\n0.236511 0.502567 0.859720 Cl\n0.453470 0.846461 0.296734 Cl\n0.617222 0.838530 0.634218 Cl\n0.953470 0.153539 0.203266 Cl\n0.046530 0.846461 0.796734 Cl\n0.382778 0.161470 0.365782 Cl\n0.546530 0.153539 0.703266 Cl\n0.763489 0.497433 0.140280 Cl\n0.263489 0.502567 0.359720 Cl\n0.882778 0.838530 0.134218 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Te",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Te",
"density": 2.4632789585076202,
"density_atomic": 0.047661361225482424,
"volume": 671.4034005157833,
"volume_molar": 12.6352680770272,
"formula_full": "Te4 H12 C4 Cl12",
"formula_reduced": "TeH3CCl3",
"formula_anonymous": "ABC3D3",
"energy": -131.95627536,
"energy_per_atom": -4.123633605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.58827536,
"band_gap": 2.8558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.065000Z",
"spacegroup": 14
},
{
"id": "mp-1102205",
"created_at": "2022-09-04T14:46:38.020418Z",
"structure_string": "Tm2 Fe8 B2\n1.0\n-2.516620 -4.358913 0.000000\n-2.514146 4.357485 0.000000\n0.000000 0.000000 -7.023875\nTm Fe B\n2 8 2\ndirect\n0.999976 0.000000 0.000000 Tm\n0.999988 0.000000 0.500000 Tm\n0.333247 0.666538 0.000000 Fe\n0.666709 0.333462 0.000000 Fe\n0.499985 0.000000 0.286073 Fe\n0.499985 0.500001 0.286022 Fe\n0.999984 0.499999 0.286022 Fe\n0.499985 0.000000 0.713927 Fe\n0.499985 0.500001 0.713978 Fe\n0.999984 0.499999 0.713978 Fe\n0.333426 0.666878 0.500000 B\n0.666547 0.333122 0.500000 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"B"
],
"chemical_system": "B-Fe-Tm",
"density": 8.693629714199464,
"density_atomic": 0.07792258172936431,
"volume": 153.99900431530395,
"volume_molar": 7.728364007388398,
"formula_full": "Tm2 Fe8 B2",
"formula_reduced": "TmFe4B",
"formula_anonymous": "ABC4",
"energy": -93.17475458,
"energy_per_atom": -7.7645628816666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.17475458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.274169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.904000Z",
"spacegroup": 191
},
{
"id": "mp-1193829",
"created_at": "2022-09-04T14:46:39.754541Z",
"structure_string": "Sb4 Xe2 F24\n1.0\n7.432890 0.000000 0.000000\n0.000000 9.700974 0.000000\n-2.338917 0.000000 8.060223\nSb Xe F\n4 2 24\ndirect\n0.046061 0.947078 0.142301 Sb\n0.953939 0.447078 0.857699 Sb\n0.691452 0.714132 0.303689 Sb\n0.308548 0.214132 0.696311 Sb\n0.686022 0.214815 0.289994 Xe\n0.313978 0.714815 0.710006 Xe\n0.866691 0.794234 0.163942 F\n0.133309 0.294234 0.836058 F\n0.207200 0.096556 0.138413 F\n0.792800 0.596556 0.861587 F\n0.201029 0.878201 0.344101 F\n0.798971 0.378201 0.655899 F\n0.146312 0.825924 0.012829 F\n0.853688 0.325924 0.987171 F\n0.489376 0.349617 0.299757 F\n0.510624 0.849617 0.700243 F\n0.855724 0.006436 0.955640 F\n0.144276 0.506436 0.044360 F\n0.535276 0.646186 0.429299 F\n0.464724 0.146186 0.570701 F\n0.837865 0.551195 0.322619 F\n0.162135 0.051195 0.677381 F\n0.871568 0.789161 0.490031 F\n0.128432 0.289161 0.509969 F\n0.539861 0.650298 0.095889 F\n0.460139 0.150298 0.904111 F\n0.919434 0.059238 0.281996 F\n0.080566 0.559238 0.718004 F\n0.573435 0.889458 0.259820 F\n0.426565 0.389458 0.740180 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Sb-Xe",
"density": 3.4445127271463956,
"density_atomic": 0.05161799734395442,
"volume": 581.1926371357692,
"volume_molar": 11.666746231690684,
"formula_full": "Sb4 Xe2 F24",
"formula_reduced": "Sb2XeF12",
"formula_anonymous": "AB2C12",
"energy": -130.18922113,
"energy_per_atom": -4.339640704333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.10122113,
"band_gap": 2.7297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.294000Z",
"spacegroup": 4
}
]
}