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=formation_energy&page=1739",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=1737",
"results": [
{
"id": "mp-1233544",
"created_at": "2022-09-04T14:45:59.572171Z",
"structure_string": "Sr4 Tb2 Mg1 Ru2 O12\n1.0\n6.166040 -0.158800 -0.073359\n-0.158968 5.877841 0.020030\n-0.066318 0.029384 8.316409\nSr Tb Mg Ru O\n4 2 1 2 12\ndirect\n0.000635 0.497539 0.758437 Sr\n0.480146 0.953293 0.731876 Sr\n0.586310 0.872611 0.259174 Sr\n0.041740 0.601799 0.245615 Sr\n0.522355 0.454118 0.985066 Tb\n0.977096 0.012790 0.519481 Tb\n0.248079 0.181622 0.236491 Mg\n0.990851 0.016029 0.997058 Ru\n0.485785 0.485498 0.500740 Ru\n0.729025 0.182909 0.934610 O\n0.760813 0.694151 0.512436 O\n0.277757 0.890510 0.078658 O\n0.203595 0.308028 0.465318 O\n0.797347 0.717140 0.996742 O\n0.678459 0.220633 0.542114 O\n0.162798 0.330950 0.024493 O\n0.294078 0.783971 0.462392 O\n0.423428 0.523069 0.736394 O\n0.073626 0.973952 0.770581 O\n0.504897 0.432584 0.254814 O\n0.948681 0.033470 0.245324 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Mg",
"Ru",
"O"
],
"chemical_system": "Mg-O-Ru-Sr-Tb",
"density": 5.992035784083983,
"density_atomic": 0.06972805540524946,
"volume": 301.1700222808597,
"volume_molar": 8.63661079460797,
"formula_full": "Sr4 Tb2 Mg1 Ru2 O12",
"formula_reduced": "Sr4Tb2Mg(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -152.27316123,
"energy_per_atom": -7.251102915714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.02916123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9981802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.166000Z",
"spacegroup": 1
},
{
"id": "mp-1928",
"created_at": "2022-09-04T14:45:59.575218Z",
"structure_string": "Pu2 Mn4\n1.0\n0.000000 3.440658 3.440658\n3.440658 0.000000 3.440658\n3.440658 3.440658 0.000000\nPu Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Mn"
],
"chemical_system": "Mn-Pu",
"density": 14.42699227758262,
"density_atomic": 0.07365406767300375,
"volume": 81.46189598974675,
"volume_molar": 8.176250070445574,
"formula_full": "Pu2 Mn4",
"formula_reduced": "PuMn2",
"formula_anonymous": "AB2",
"energy": -62.93243734000001,
"energy_per_atom": -10.488739556666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.93243734000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.092662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.726000Z",
"spacegroup": 227
},
{
"id": "mp-772749",
"created_at": "2022-09-04T14:45:59.577622Z",
"structure_string": "Ti17 N6 O24\n1.0\n4.836080 5.734798 0.000000\n-4.836080 5.734798 0.000000\n0.000000 3.821347 10.033494\nTi N O\n17 6 24\ndirect\n0.712974 0.497748 0.673092 Ti\n0.948368 0.170199 0.822265 Ti\n0.829801 0.051632 0.177735 Ti\n0.782314 0.888972 0.500274 Ti\n0.502252 0.287026 0.326908 Ti\n0.553929 0.446071 0.000000 Ti\n0.387854 0.171423 0.672642 Ti\n0.828576 0.612146 0.327358 Ti\n0.163326 0.385660 0.175411 Ti\n0.111028 0.217686 0.499726 Ti\n0.884199 0.779360 0.001046 Ti\n0.220640 0.115801 0.998954 Ti\n0.614340 0.836674 0.824589 Ti\n0.054283 0.823787 0.682419 Ti\n0.491804 0.713185 0.192876 Ti\n0.176213 0.945717 0.317581 Ti\n0.286815 0.508196 0.807124 Ti\n0.980808 0.019192 0.000000 N\n0.349922 0.290783 0.499817 N\n0.315338 0.355131 0.999120 N\n0.709217 0.650078 0.500183 N\n0.020143 0.979857 0.500000 N\n0.644869 0.684662 0.000880 N\n0.919249 0.324065 0.631979 O\n0.639725 0.493741 0.299601 O\n0.506259 0.360275 0.700399 O\n0.955503 0.838822 0.312406 O\n0.675935 0.080751 0.368021 O\n0.655336 0.250296 0.129619 O\n0.749704 0.344664 0.870381 O\n0.587481 0.992586 0.631188 O\n0.830497 0.713833 0.687708 O\n0.286167 0.169503 0.312292 O\n0.707949 0.832510 0.187810 O\n0.826697 0.959824 0.818806 O\n0.007414 0.412519 0.368812 O\n0.161178 0.044497 0.687594 O\n0.994912 0.591206 0.130412 O\n0.408794 0.005088 0.869588 O\n0.167490 0.292051 0.812190 O\n0.340040 0.753043 0.359306 O\n0.246957 0.659960 0.640694 O\n0.324650 0.924425 0.127939 O\n0.040176 0.173303 0.181194 O\n0.501314 0.623637 0.812841 O\n0.376363 0.498686 0.187159 O\n0.075575 0.675350 0.872061 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8244029600370206,
"density_atomic": 0.0844508578285458,
"volume": 556.5366795375903,
"volume_molar": 7.13094089846464,
"formula_full": "Ti17 N6 O24",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -446.57802609,
"energy_per_atom": -9.501660129574468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.92402609,
"band_gap": 0.0051000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.720000Z",
"spacegroup": 5
},
{
"id": "mp-1184928",
"created_at": "2022-09-04T14:45:59.585986Z",
"structure_string": "I2 F14\n1.0\n3.132192 -4.148650 0.000000\n3.132192 4.148650 0.000000\n0.000000 0.000000 9.490710\nI F\n2 14\ndirect\n0.367687 0.367687 0.000000 I\n0.867687 0.867687 0.500000 I\n0.066598 0.066598 0.000000 F\n0.099398 0.484840 0.094682 F\n0.549614 0.677652 0.105528 F\n0.472634 0.210178 0.157981 F\n0.972634 0.710178 0.342019 F\n0.049614 0.177652 0.394472 F\n0.599398 0.984840 0.405318 F\n0.566598 0.566598 0.500000 F\n0.984840 0.599398 0.594682 F\n0.177652 0.049614 0.605528 F\n0.710178 0.972634 0.657981 F\n0.210178 0.472634 0.842019 F\n0.677652 0.549614 0.894472 F\n0.484840 0.099398 0.905318 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"I",
"F"
],
"chemical_system": "F-I",
"density": 3.4993734459532524,
"density_atomic": 0.0648688368245686,
"volume": 246.65156311142792,
"volume_molar": 9.283565198319016,
"formula_full": "I2 F14",
"formula_reduced": "IF7",
"formula_anonymous": "AB7",
"energy": -56.81594221,
"energy_per_atom": -3.550996388125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.34794221,
"band_gap": 1.8027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.662000Z",
"spacegroup": 41
},
{
"id": "mp-758994",
"created_at": "2022-09-04T14:45:59.590501Z",
"structure_string": "Li6 Ti3 V1 P6 O24\n1.0\n8.541619 0.000000 0.000000\n3.932062 7.637316 0.000000\n3.927490 2.420784 7.250052\nLi Ti V P O\n6 3 1 6 24\ndirect\n0.025336 0.002473 0.994201 Li\n0.754591 0.146724 0.346922 Li\n0.471926 0.506011 0.496309 Li\n0.229900 0.837965 0.658385 Li\n0.661386 0.230912 0.836241 Li\n0.835260 0.661153 0.230727 Li\n0.146117 0.145537 0.137019 Ti\n0.353734 0.361491 0.353856 Ti\n0.647453 0.649358 0.649479 Ti\n0.855859 0.854185 0.854171 V\n0.054357 0.753350 0.447448 P\n0.448734 0.056491 0.749842 P\n0.751577 0.450514 0.053413 P\n0.253290 0.542198 0.955175 P\n0.543927 0.958838 0.253004 P\n0.953199 0.253044 0.538843 P\n0.119818 0.311724 0.488731 O\n0.321010 0.497640 0.112943 O\n0.051031 0.920219 0.265534 O\n0.518645 0.116063 0.311867 O\n0.241773 0.597478 0.415187 O\n0.036833 0.803941 0.605207 O\n0.260187 0.071989 0.906669 O\n0.433720 0.239330 0.584282 O\n0.597590 0.418609 0.245531 O\n0.193007 0.381589 0.992075 O\n0.096842 0.730552 0.940202 O\n0.374715 0.002267 0.201028 O\n0.607320 0.034185 0.804014 O\n0.905068 0.257008 0.072720 O\n0.807187 0.605552 0.032962 O\n0.409728 0.563780 0.764242 O\n0.560986 0.769371 0.411560 O\n0.729798 0.937496 0.094310 O\n0.973220 0.199735 0.379734 O\n0.765398 0.412345 0.565922 O\n0.487033 0.890002 0.694720 O\n0.941767 0.095134 0.725944 O\n0.693267 0.487808 0.890572 O\n0.887417 0.694941 0.490015 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti-V",
"density": 2.8298997121597607,
"density_atomic": 0.08457420299712576,
"volume": 472.95745726813874,
"volume_molar": 7.120540952901042,
"formula_full": "Li6 Ti3 V1 P6 O24",
"formula_reduced": "Li6Ti3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -308.35820776,
"energy_per_atom": -7.7089551940000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.17020776,
"band_gap": 0.0094000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0325841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.522000Z",
"spacegroup": 1
},
{
"id": "mp-1392223",
"created_at": "2022-09-04T14:45:59.597418Z",
"structure_string": "Ca2 Sn4 O10\n1.0\n3.617349 0.000000 0.000000\n0.000000 5.476863 0.000000\n0.000000 0.000000 12.467733\nCa Sn O\n2 4 10\ndirect\n0.000000 0.604206 0.500000 Ca\n0.500000 0.395794 0.000000 Ca\n0.500000 0.100229 0.647432 Sn\n0.000000 0.899771 0.852568 Sn\n0.000000 0.899771 0.147432 Sn\n0.500000 0.100229 0.352568 Sn\n0.000000 0.077899 0.000000 O\n0.500000 0.922101 0.500000 O\n0.000000 0.930753 0.681184 O\n0.500000 0.069247 0.818816 O\n0.000000 0.930753 0.318816 O\n0.500000 0.069247 0.181184 O\n0.500000 0.445265 0.387644 O\n0.000000 0.554735 0.112356 O\n0.000000 0.554735 0.887644 O\n0.500000 0.445265 0.612356 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 4.806614400191545,
"density_atomic": 0.06477541449698511,
"volume": 247.00729627511222,
"volume_molar": 9.296954418223434,
"formula_full": "Ca2 Sn4 O10",
"formula_reduced": "CaSn2O5",
"formula_anonymous": "AB2C5",
"energy": -105.91659889,
"energy_per_atom": -6.619787430625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.04659889,
"band_gap": 0.5842,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.658000Z",
"spacegroup": 59
},
{
"id": "mp-1223711",
"created_at": "2022-09-04T14:45:59.599292Z",
"structure_string": "La1 Ce1 Ge4 Pt4\n1.0\n4.398730 0.000000 0.000000\n0.000000 4.400183 0.000000\n0.000000 0.026236 10.035348\nLa Ce Ge Pt\n1 1 4 4\ndirect\n0.500000 0.746610 0.749167 La\n0.000000 0.247457 0.253151 Ce\n0.500000 0.261854 0.497164 Ge\n0.000000 0.760441 0.497738 Ge\n0.000000 0.234829 0.869316 Ge\n0.500000 0.731220 0.130889 Ge\n0.000000 0.259461 0.621452 Pt\n0.500000 0.762860 0.374776 Pt\n0.500000 0.230885 0.004369 Pt\n0.000000 0.732383 0.001978 Pt\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ce",
"Ge",
"Pt"
],
"chemical_system": "Ce-Ge-La-Pt",
"density": 11.540532116832196,
"density_atomic": 0.05148367246249619,
"volume": 194.2363378852704,
"volume_molar": 11.69718567452019,
"formula_full": "La1 Ce1 Ge4 Pt4",
"formula_reduced": "LaCe(GePt)4",
"formula_anonymous": "ABC4D4",
"energy": -63.20610904,
"energy_per_atom": -6.3206109040000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.20610904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0097881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.764000Z",
"spacegroup": 6
},
{
"id": "mp-1186293",
"created_at": "2022-09-04T14:46:00.016964Z",
"structure_string": "Nd5 Mg1\n1.0\n6.041230 -3.184060 0.000000\n6.041230 3.184060 0.000000\n4.363055 0.000000 5.253421\nNd Mg\n5 1\ndirect\n0.647475 0.352525 0.000000 Nd\n0.000000 0.647475 0.352525 Nd\n0.352525 0.000000 0.647475 Nd\n0.164945 0.164945 0.164945 Nd\n0.835055 0.835055 0.835055 Nd\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 6.125290192468966,
"density_atomic": 0.029687418561109912,
"volume": 202.1058175755272,
"volume_molar": 20.285161364245116,
"formula_full": "Nd5 Mg1",
"formula_reduced": "Nd5Mg",
"formula_anonymous": "AB5",
"energy": -25.39395547,
"energy_per_atom": -4.232325911666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.39395547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1164357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.068000Z",
"spacegroup": 155
},
{
"id": "mp-1202947",
"created_at": "2022-09-04T14:45:59.591639Z",
"structure_string": "Fe4 Re10 As24\n1.0\n0.000000 0.000000 -3.118138\n0.000000 -12.853607 0.000000\n-15.843794 0.000000 0.000000\nFe Re As\n4 10 24\ndirect\n0.500000 0.126949 0.345031 Fe\n0.500000 0.873051 0.654969 Fe\n0.000000 0.373051 0.845031 Fe\n0.000000 0.626949 0.154969 Fe\n0.500000 0.317140 0.104124 Re\n0.500000 0.682860 0.895876 Re\n0.000000 0.182860 0.604124 Re\n0.000000 0.817140 0.395876 Re\n0.500000 0.916263 0.261430 Re\n0.500000 0.083737 0.738570 Re\n0.000000 0.583737 0.761430 Re\n0.000000 0.416263 0.238570 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.904536 0.097489 As\n0.500000 0.095464 0.902511 As\n0.000000 0.595464 0.597489 As\n0.000000 0.404536 0.402511 As\n0.500000 0.570188 0.259648 As\n0.500000 0.429812 0.740352 As\n0.000000 0.929812 0.759648 As\n0.000000 0.070188 0.240352 As\n0.500000 0.655529 0.406008 As\n0.500000 0.344471 0.593992 As\n0.000000 0.844471 0.906008 As\n0.000000 0.155529 0.093992 As\n0.500000 0.970035 0.420748 As\n0.500000 0.029965 0.579252 As\n0.000000 0.529965 0.920748 As\n0.000000 0.470035 0.079252 As\n0.500000 0.708063 0.059289 As\n0.500000 0.291937 0.940711 As\n0.000000 0.791937 0.559289 As\n0.000000 0.208063 0.440711 As\n0.500000 0.729216 0.740826 As\n0.500000 0.270784 0.259174 As\n0.000000 0.770784 0.240826 As\n0.000000 0.229216 0.759174 As\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Fe",
"Re",
"As"
],
"chemical_system": "As-Fe-Re",
"density": 10.155481512488663,
"density_atomic": 0.059841718988313204,
"volume": 635.0084964541412,
"volume_molar": 10.063448814323158,
"formula_full": "Fe4 Re10 As24",
"formula_reduced": "Fe2Re5As12",
"formula_anonymous": "A2B5C12",
"energy": -275.07057845,
"energy_per_atom": -7.238699432894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.07057845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7900469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.833000Z",
"spacegroup": 58
},
{
"id": "mp-1111245",
"created_at": "2022-09-04T14:45:59.607768Z",
"structure_string": "K2 Li1 Ta1 I6\n1.0\n0.000000 5.809688 5.809688\n5.809688 0.000000 5.809688\n5.809688 5.809688 0.000000\nK Li Ta I\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.244288 0.244288 0.755712 I\n0.244288 0.755712 0.755712 I\n0.755712 0.755712 0.244288 I\n0.244288 0.755712 0.244288 I\n0.755712 0.244288 0.755712 I\n0.755712 0.244288 0.244288 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ta",
"I"
],
"chemical_system": "I-K-Li-Ta",
"density": 4.350585433212606,
"density_atomic": 0.025498320434963154,
"volume": 392.18269397415116,
"volume_molar": 23.61779386748342,
"formula_full": "K2 Li1 Ta1 I6",
"formula_reduced": "K2LiTaI6",
"formula_anonymous": "ABC2D6",
"energy": -35.91200125,
"energy_per_atom": -3.5912001250000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.63800125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.658000Z",
"spacegroup": 225
},
{
"id": "mp-740732",
"created_at": "2022-09-04T14:45:59.614823Z",
"structure_string": "U4 P12 H40 Br4 O32\n1.0\n7.598041 0.000000 0.000000\n0.000000 10.377203 0.000000\n0.000000 0.000000 15.109873\nU P H Br O\n4 12 40 4 32\ndirect\n0.698233 0.928989 0.750000 U\n0.301767 0.071011 0.250000 U\n0.698233 0.571011 0.250000 U\n0.301767 0.428989 0.750000 U\n0.374555 0.126473 0.614348 P\n0.625445 0.873527 0.114348 P\n0.374555 0.373527 0.385652 P\n0.625445 0.626473 0.885652 P\n0.625445 0.873527 0.385652 P\n0.374555 0.126473 0.885652 P\n0.625445 0.626473 0.614348 P\n0.374555 0.373527 0.114348 P\n0.155020 0.778939 0.750000 P\n0.844980 0.221061 0.250000 P\n0.155020 0.721061 0.250000 P\n0.844980 0.278939 0.750000 P\n0.855427 0.046971 0.571262 H\n0.144573 0.953029 0.071262 H\n0.855427 0.453029 0.428738 H\n0.144573 0.546971 0.928738 H\n0.144573 0.953029 0.428738 H\n0.855427 0.046971 0.928738 H\n0.144573 0.546971 0.571262 H\n0.855427 0.453029 0.071262 H\n0.925858 0.901112 0.573535 H\n0.074142 0.098888 0.073535 H\n0.925858 0.598888 0.426465 H\n0.074142 0.401112 0.926465 H\n0.074142 0.098888 0.426465 H\n0.925858 0.901112 0.926465 H\n0.074142 0.401112 0.573535 H\n0.925858 0.598888 0.073535 H\n0.237232 0.834258 0.675269 H\n0.762768 0.165742 0.175269 H\n0.237232 0.665742 0.324731 H\n0.762768 0.334258 0.824731 H\n0.762768 0.165742 0.324731 H\n0.237232 0.834258 0.824731 H\n0.762768 0.334258 0.675269 H\n0.237232 0.665742 0.175269 H\n0.196733 0.084945 0.617201 H\n0.803267 0.915055 0.117201 H\n0.196733 0.415055 0.382799 H\n0.803267 0.584945 0.882799 H\n0.803267 0.915055 0.382799 H\n0.196733 0.084945 0.882799 H\n0.803267 0.584945 0.617201 H\n0.196733 0.415055 0.117201 H\n0.414194 0.135489 0.522632 H\n0.585806 0.864511 0.022632 H\n0.414194 0.364511 0.477368 H\n0.585806 0.635489 0.977368 H\n0.585806 0.864511 0.477368 H\n0.414194 0.135489 0.977368 H\n0.585806 0.635489 0.522632 H\n0.414194 0.364511 0.022632 H\n0.091577 0.750000 0.500000 Br\n0.908423 0.250000 0.000000 Br\n0.908423 0.250000 0.500000 Br\n0.091577 0.750000 0.000000 Br\n0.385605 0.260605 0.655388 O\n0.614395 0.739395 0.155388 O\n0.385605 0.239395 0.344612 O\n0.614395 0.760605 0.844612 O\n0.614395 0.739395 0.344612 O\n0.385605 0.260605 0.844612 O\n0.614395 0.760605 0.655388 O\n0.385605 0.239395 0.155388 O\n0.489112 0.021583 0.655044 O\n0.510888 0.978417 0.155044 O\n0.489112 0.478417 0.344956 O\n0.510888 0.521583 0.844956 O\n0.510888 0.978417 0.344956 O\n0.489112 0.021583 0.844956 O\n0.510888 0.521583 0.655044 O\n0.489112 0.478417 0.155044 O\n0.959582 0.815365 0.750000 O\n0.040418 0.184635 0.250000 O\n0.959582 0.684635 0.250000 O\n0.040418 0.315365 0.750000 O\n0.194118 0.634503 0.750000 O\n0.805882 0.365497 0.250000 O\n0.194118 0.865497 0.250000 O\n0.805882 0.134503 0.750000 O\n0.853810 0.966156 0.605198 O\n0.146190 0.033844 0.105198 O\n0.853810 0.533844 0.394802 O\n0.146190 0.466156 0.894802 O\n0.146190 0.033844 0.394802 O\n0.853810 0.966156 0.894802 O\n0.146190 0.466156 0.605198 O\n0.853810 0.533844 0.105198 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"U",
"P",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-P-U",
"density": 3.0604292444808388,
"density_atomic": 0.07722271526834301,
"volume": 1191.3592999198106,
"volume_molar": 7.798405869404518,
"formula_full": "U4 P12 H40 Br4 O32",
"formula_reduced": "UP3H10BrO8",
"formula_anonymous": "ABC3D8E10",
"energy": -551.10730983,
"energy_per_atom": -5.990296845978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.98730983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0030651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.210000Z",
"spacegroup": 57
},
{
"id": "mp-756241",
"created_at": "2022-09-04T14:45:59.626898Z",
"structure_string": "Pr4 Bi4 O16\n1.0\n5.724648 0.000000 0.000000\n0.000000 8.017637 0.000000\n0.000000 1.155897 7.957559\nPr Bi O\n4 4 16\ndirect\n0.269837 0.861110 0.892702 Pr\n0.230163 0.861110 0.392702 Pr\n0.769837 0.138890 0.607298 Pr\n0.730163 0.138890 0.107298 Pr\n0.770039 0.661478 0.690041 Bi\n0.729961 0.661478 0.190041 Bi\n0.270039 0.338522 0.809959 Bi\n0.229961 0.338522 0.309959 Bi\n0.102186 0.575675 0.809981 O\n0.611917 0.672523 0.934548 O\n0.397814 0.575675 0.309981 O\n0.500921 0.838026 0.623619 O\n0.888083 0.672523 0.434548 O\n0.999079 0.838026 0.123619 O\n0.988048 0.885645 0.669389 O\n0.488048 0.114355 0.830611 O\n0.511952 0.885645 0.169389 O\n0.011952 0.114355 0.330611 O\n0.000921 0.161974 0.876381 O\n0.111917 0.327477 0.565452 O\n0.499079 0.161974 0.376381 O\n0.602186 0.424325 0.690019 O\n0.388083 0.327477 0.065452 O\n0.897814 0.424325 0.190019 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Pr",
"density": 7.526869965795359,
"density_atomic": 0.06571071565090558,
"volume": 365.2372335663224,
"volume_molar": 9.164625130539127,
"formula_full": "Pr4 Bi4 O16",
"formula_reduced": "PrBiO4",
"formula_anonymous": "ABC4",
"energy": -171.59121986,
"energy_per_atom": -7.149634160833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.59921986,
"band_gap": 0.9408999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.094000Z",
"spacegroup": 14
}
]
}