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=11541",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11539",
"results": [
{
"id": "mp-1228971",
"created_at": "2022-09-04T14:45:31.291528Z",
"structure_string": "Al2 V18 Au4\n1.0\n4.850229 0.000000 0.000000\n0.000000 4.857237 0.000000\n0.000000 0.000000 14.551542\nAl V Au\n2 18 4\ndirect\n0.500000 0.500000 0.834310 Al\n0.500000 0.500000 0.165690 Al\n0.000000 0.500000 0.917683 V\n0.000000 0.500000 0.249972 V\n0.000000 0.500000 0.579896 V\n0.500000 0.252386 0.670715 V\n0.500000 0.253929 0.000000 V\n0.500000 0.252386 0.329285 V\n0.743115 0.000000 0.833472 V\n0.743115 0.000000 0.166528 V\n0.752501 0.000000 0.500000 V\n0.000000 0.500000 0.750028 V\n0.000000 0.500000 0.082317 V\n0.000000 0.500000 0.420104 V\n0.500000 0.747614 0.670715 V\n0.500000 0.746071 0.000000 V\n0.500000 0.747614 0.329285 V\n0.256885 0.000000 0.833472 V\n0.256885 0.000000 0.166528 V\n0.247499 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.666521 Au\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.333479 Au\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"V",
"Au"
],
"chemical_system": "Al-Au-V",
"density": 8.51920677938838,
"density_atomic": 0.07000848604325338,
"volume": 342.81558360185176,
"volume_molar": 8.602015413216245,
"formula_full": "Al2 V18 Au4",
"formula_reduced": "AlV9Au2",
"formula_anonymous": "AB2C9",
"energy": -186.16986853,
"energy_per_atom": -7.757077855416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.16986853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0444587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.364000Z",
"spacegroup": 47
},
{
"id": "mp-27468",
"created_at": "2022-09-04T14:45:31.325963Z",
"structure_string": "U2 Bi1 N2\n1.0\n-1.949858 1.949858 6.297760\n1.949858 -1.949858 6.297760\n1.949858 1.949858 -6.297760\nU Bi N\n2 1 2\ndirect\n0.339856 0.339856 0.000000 U\n0.660145 0.660145 0.000000 U\n0.000000 0.000000 0.000000 Bi\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Bi",
"N"
],
"chemical_system": "Bi-N-U",
"density": 12.362832965799322,
"density_atomic": 0.05220570169810452,
"volume": 95.77497931000015,
"volume_molar": 11.535408133818171,
"formula_full": "U2 Bi1 N2",
"formula_reduced": "U2BiN2",
"formula_anonymous": "AB2C2",
"energy": -49.465,
"energy_per_atom": -9.893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0172809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.067000Z",
"spacegroup": 139
},
{
"id": "mp-1208007",
"created_at": "2022-09-04T14:45:31.338009Z",
"structure_string": "Tm2 Al20 Fe4\n1.0\n4.461360 -5.048921 0.000000\n4.461360 5.048921 0.000000\n0.000000 0.000000 8.949775\nTm Al Fe\n2 20 4\ndirect\n0.874808 0.125192 0.750000 Tm\n0.125192 0.874808 0.250000 Tm\n0.625721 0.374279 0.547472 Al\n0.374279 0.625721 0.452528 Al\n0.374279 0.625721 0.047472 Al\n0.625721 0.374279 0.952528 Al\n0.226870 0.226870 0.500000 Al\n0.773130 0.773130 0.500000 Al\n0.773130 0.773130 0.000000 Al\n0.226870 0.226870 0.000000 Al\n0.843372 0.156628 0.096323 Al\n0.156628 0.843372 0.903677 Al\n0.156628 0.843372 0.596323 Al\n0.843372 0.156628 0.403677 Al\n0.865907 0.584724 0.750000 Al\n0.134093 0.415276 0.250000 Al\n0.415276 0.134093 0.750000 Al\n0.584724 0.865907 0.250000 Al\n0.220261 0.476537 0.750000 Al\n0.779739 0.523463 0.250000 Al\n0.523463 0.779739 0.750000 Al\n0.476537 0.220261 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Tm",
"density": 4.533992560793709,
"density_atomic": 0.06448599282804299,
"volume": 403.1883337724374,
"volume_molar": 9.338680379874921,
"formula_full": "Tm2 Al20 Fe4",
"formula_reduced": "Tm(Al5Fe)2",
"formula_anonymous": "AB2C10",
"energy": -126.81313543999998,
"energy_per_atom": -4.877428286153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.81313543999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.455000Z",
"spacegroup": 63
},
{
"id": "mp-13138",
"created_at": "2022-09-04T14:45:31.373097Z",
"structure_string": "Cu6 Sn2\n1.0\n2.770230 -4.798179 0.000000\n2.770230 4.798179 0.000000\n0.000000 0.000000 4.349665\nCu Sn\n6 2\ndirect\n0.156061 0.843939 0.750000 Cu\n0.312122 0.156061 0.250000 Cu\n0.843939 0.687878 0.250000 Cu\n0.156061 0.312122 0.750000 Cu\n0.687878 0.843939 0.750000 Cu\n0.843939 0.156061 0.250000 Cu\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 8.88481370954905,
"density_atomic": 0.06918499399223207,
"volume": 115.63201119737353,
"volume_molar": 8.704403097405994,
"formula_full": "Cu6 Sn2",
"formula_reduced": "Cu3Sn",
"formula_anonymous": "AB3",
"energy": -32.61241801,
"energy_per_atom": -4.07655225125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.61241801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.342000Z",
"spacegroup": 194
},
{
"id": "mp-1198018",
"created_at": "2022-09-04T14:45:31.380199Z",
"structure_string": "Cd4 Mo30 Se38\n1.0\n19.582351 -4.896413 0.000000\n19.582351 4.896413 0.000000\n18.358041 0.000000 8.391999\nCd Mo Se\n4 30 38\ndirect\n0.885965 0.885965 0.885965 Cd\n0.385965 0.385965 0.385965 Cd\n0.114035 0.114035 0.114035 Cd\n0.614035 0.614035 0.614035 Cd\n0.811915 0.999522 0.128808 Mo\n0.128808 0.811915 0.999522 Mo\n0.999522 0.128808 0.811915 Mo\n0.628808 0.499522 0.311915 Mo\n0.311915 0.628808 0.499522 Mo\n0.499522 0.311915 0.628808 Mo\n0.188085 0.000478 0.871192 Mo\n0.871192 0.188085 0.000478 Mo\n0.000478 0.871192 0.188085 Mo\n0.371192 0.500478 0.688085 Mo\n0.688085 0.371192 0.500478 Mo\n0.500478 0.688085 0.371192 Mo\n0.638490 0.778160 0.951976 Mo\n0.951976 0.638490 0.778160 Mo\n0.778160 0.951976 0.638490 Mo\n0.451976 0.278160 0.138490 Mo\n0.138490 0.451976 0.278160 Mo\n0.278160 0.138490 0.451976 Mo\n0.361510 0.221840 0.048024 Mo\n0.048024 0.361510 0.221840 Mo\n0.221840 0.048024 0.361510 Mo\n0.548024 0.721840 0.861510 Mo\n0.861510 0.548024 0.721840 Mo\n0.721840 0.861510 0.548024 Mo\n0.590806 0.909194 0.750000 Mo\n0.750000 0.590806 0.909194 Mo\n0.909194 0.750000 0.590806 Mo\n0.250000 0.409194 0.090806 Mo\n0.090806 0.250000 0.409194 Mo\n0.409194 0.090806 0.250000 Mo\n0.943168 0.699575 0.306554 Se\n0.306554 0.943168 0.699575 Se\n0.699575 0.306554 0.943168 Se\n0.806554 0.199575 0.443168 Se\n0.443168 0.806554 0.199575 Se\n0.199575 0.443168 0.806554 Se\n0.056832 0.300425 0.693446 Se\n0.693446 0.056832 0.300425 Se\n0.300425 0.693446 0.056832 Se\n0.193446 0.800425 0.556832 Se\n0.556832 0.193446 0.800425 Se\n0.800425 0.556832 0.193446 Se\n0.458950 0.077621 0.820402 Se\n0.820402 0.458950 0.077620 Se\n0.077621 0.820402 0.458950 Se\n0.320402 0.577620 0.958950 Se\n0.958950 0.320402 0.577621 Se\n0.577621 0.958950 0.320402 Se\n0.541050 0.922379 0.179598 Se\n0.179598 0.541050 0.922380 Se\n0.922380 0.179598 0.541050 Se\n0.679598 0.422380 0.041050 Se\n0.041050 0.679598 0.422380 Se\n0.422380 0.041050 0.679598 Se\n0.056410 0.443590 0.750000 Se\n0.750000 0.056410 0.443590 Se\n0.443590 0.750000 0.056410 Se\n0.250000 0.943590 0.556410 Se\n0.556410 0.250000 0.943590 Se\n0.943590 0.556410 0.250000 Se\n0.945091 0.945091 0.945091 Se\n0.445091 0.445091 0.445091 Se\n0.054909 0.054909 0.054909 Se\n0.554909 0.554909 0.554909 Se\n0.824534 0.824534 0.824534 Se\n0.324534 0.324534 0.324534 Se\n0.175466 0.175466 0.175466 Se\n0.675466 0.675466 0.675466 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"Mo",
"Se"
],
"chemical_system": "Cd-Mo-Se",
"density": 6.529794466988012,
"density_atomic": 0.044739817095198364,
"volume": 1609.304746302311,
"volume_molar": 13.460360705511953,
"formula_full": "Cd4 Mo30 Se38",
"formula_reduced": "Cd2Mo15Se19",
"formula_anonymous": "A2B15C19",
"energy": -512.60352108,
"energy_per_atom": -7.119493348333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.66752108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.239000Z",
"spacegroup": 167
},
{
"id": "mp-1216241",
"created_at": "2022-09-04T14:45:31.422672Z",
"structure_string": "V1 Re1 Mo1\n1.0\n0.000000 2.221454 6.494238\n1.543467 0.000000 6.494238\n1.543467 2.221454 0.000000\nV Re Mo\n1 1 1\ndirect\n0.668301 0.668301 0.331699 V\n0.329043 0.329043 0.670957 Re\n0.002657 0.002657 0.997343 Mo\n",
"nsites": 3,
"nelements": 3,
"elements": [
"V",
"Re",
"Mo"
],
"chemical_system": "Mo-Re-V",
"density": 12.41983616283511,
"density_atomic": 0.06736408037015257,
"volume": 44.53411942262971,
"volume_molar": 8.939691192857534,
"formula_full": "V1 Re1 Mo1",
"formula_reduced": "VReMo",
"formula_anonymous": "ABC",
"energy": -32.74784628,
"energy_per_atom": -10.91594876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.74784628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.546000Z",
"spacegroup": 42
},
{
"id": "mp-20655",
"created_at": "2022-09-04T14:45:31.685263Z",
"structure_string": "Sm4 Ge4 Ru4\n1.0\n4.531306 0.000000 0.000000\n0.000000 7.215533 0.000000\n0.000000 0.000000 7.216416\nSm Ge Ru\n4 4 4\ndirect\n0.250000 0.188258 0.979369 Sm\n0.750000 0.811742 0.020631 Sm\n0.750000 0.688258 0.520631 Sm\n0.250000 0.311742 0.479369 Sm\n0.250000 0.893981 0.302733 Ge\n0.750000 0.106019 0.697267 Ge\n0.750000 0.393981 0.197267 Ge\n0.250000 0.606019 0.802733 Ge\n0.250000 0.566903 0.151497 Ru\n0.750000 0.433097 0.848503 Ru\n0.750000 0.066903 0.348503 Ru\n0.250000 0.933097 0.651497 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Sm",
"density": 9.12293433162108,
"density_atomic": 0.05085900704314927,
"volume": 235.9464074833212,
"volume_molar": 11.84085398067398,
"formula_full": "Sm4 Ge4 Ru4",
"formula_reduced": "SmGeRu",
"formula_anonymous": "ABC",
"energy": -82.49591092,
"energy_per_atom": -6.874659243333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.49591092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.308000Z",
"spacegroup": 62
},
{
"id": "mp-1204314",
"created_at": "2022-09-04T14:45:32.553544Z",
"structure_string": "Gd16 B48 O96\n1.0\n0.000000 7.481376 0.000000\n0.000000 -0.000000 12.415241\n16.171564 0.000000 0.000000\nGd B O\n16 48 96\ndirect\n0.250000 0.566988 0.671652 Gd\n0.250000 0.933012 0.171652 Gd\n0.750000 0.433012 0.328348 Gd\n0.750000 0.066988 0.828348 Gd\n0.750000 0.492686 0.620382 Gd\n0.750000 0.007314 0.120382 Gd\n0.250000 0.507314 0.379618 Gd\n0.250000 0.992686 0.879618 Gd\n0.250000 0.912407 0.548037 Gd\n0.250000 0.587593 0.048037 Gd\n0.750000 0.087593 0.451963 Gd\n0.750000 0.412407 0.951963 Gd\n0.750000 0.770621 0.627516 Gd\n0.750000 0.729379 0.127516 Gd\n0.250000 0.229379 0.372484 Gd\n0.250000 0.270621 0.872484 Gd\n0.929472 0.686250 0.782798 B\n0.570528 0.813750 0.282798 B\n0.429472 0.313750 0.217202 B\n0.070528 0.186250 0.717202 B\n0.070528 0.313750 0.217202 B\n0.429472 0.186250 0.717202 B\n0.570528 0.686250 0.782798 B\n0.929472 0.813750 0.282798 B\n0.926729 0.845509 0.441860 B\n0.573271 0.654491 0.941860 B\n0.426729 0.154491 0.558140 B\n0.073271 0.345509 0.058140 B\n0.073271 0.154491 0.558140 B\n0.426729 0.345509 0.058140 B\n0.573271 0.845509 0.441860 B\n0.926729 0.654491 0.941860 B\n0.061278 0.679185 0.530069 B\n0.438722 0.820815 0.030069 B\n0.561278 0.320815 0.469931 B\n0.938722 0.179185 0.969931 B\n0.938722 0.320815 0.469931 B\n0.561278 0.179185 0.969931 B\n0.438722 0.679185 0.530069 B\n0.061278 0.820815 0.030069 B\n0.923631 0.017545 0.653834 B\n0.576369 0.482455 0.153834 B\n0.423631 0.982455 0.346166 B\n0.076369 0.517545 0.846166 B\n0.076369 0.982455 0.346166 B\n0.423631 0.517545 0.846166 B\n0.576369 0.017545 0.653834 B\n0.923631 0.482455 0.153834 B\n0.077071 0.355496 0.610262 B\n0.422929 0.144504 0.110262 B\n0.577071 0.644504 0.389738 B\n0.922929 0.855496 0.889738 B\n0.922929 0.644504 0.389738 B\n0.577071 0.855496 0.889738 B\n0.422929 0.355496 0.610262 B\n0.077071 0.144504 0.110262 B\n0.931131 0.370668 0.757196 B\n0.568869 0.129332 0.257196 B\n0.431131 0.629332 0.242804 B\n0.068869 0.870668 0.742804 B\n0.068869 0.629332 0.242804 B\n0.431131 0.870668 0.742804 B\n0.568869 0.370668 0.757196 B\n0.931131 0.129332 0.257196 B\n0.750000 0.962224 0.660003 O\n0.750000 0.537776 0.160003 O\n0.250000 0.037776 0.339997 O\n0.250000 0.462224 0.839997 O\n0.061239 0.600791 0.781940 O\n0.438761 0.899209 0.281940 O\n0.561239 0.399209 0.218060 O\n0.938761 0.100791 0.718060 O\n0.938761 0.399209 0.218060 O\n0.561239 0.100791 0.718060 O\n0.438761 0.600791 0.781940 O\n0.061239 0.899209 0.281940 O\n0.054868 0.932631 0.428804 O\n0.445132 0.567369 0.928804 O\n0.554868 0.067369 0.571196 O\n0.945132 0.432631 0.071196 O\n0.945132 0.067369 0.571196 O\n0.554868 0.432631 0.071196 O\n0.445132 0.932631 0.428804 O\n0.054868 0.567369 0.928804 O\n0.937209 0.376266 0.549067 O\n0.562791 0.123734 0.049067 O\n0.437209 0.623734 0.450933 O\n0.062791 0.876266 0.950933 O\n0.062791 0.623734 0.450933 O\n0.437209 0.876266 0.950933 O\n0.562791 0.376266 0.549067 O\n0.937209 0.123734 0.049067 O\n0.926813 0.734171 0.870631 O\n0.573187 0.765829 0.370631 O\n0.426813 0.265829 0.129369 O\n0.073187 0.234171 0.629369 O\n0.073187 0.265829 0.129369 O\n0.426813 0.234171 0.629369 O\n0.573187 0.734171 0.870631 O\n0.926813 0.765829 0.370631 O\n0.033726 0.420473 0.684967 O\n0.466274 0.079527 0.184967 O\n0.533726 0.579527 0.315033 O\n0.966274 0.920473 0.815033 O\n0.966274 0.579527 0.315033 O\n0.533726 0.920473 0.815033 O\n0.466274 0.420473 0.684967 O\n0.033726 0.079527 0.184967 O\n0.250000 0.697547 0.562667 O\n0.250000 0.802453 0.062667 O\n0.750000 0.302453 0.437333 O\n0.750000 0.197547 0.937333 O\n0.750000 0.361802 0.725038 O\n0.750000 0.138198 0.225038 O\n0.250000 0.638198 0.274962 O\n0.250000 0.861802 0.774962 O\n0.961070 0.624646 0.594616 O\n0.538930 0.875354 0.094616 O\n0.461070 0.375354 0.405384 O\n0.038930 0.124646 0.905384 O\n0.038930 0.375354 0.405384 O\n0.461070 0.124646 0.905384 O\n0.538930 0.624646 0.594616 O\n0.961070 0.875354 0.094616 O\n0.062416 0.934201 0.665641 O\n0.437584 0.565799 0.165641 O\n0.562416 0.065799 0.334359 O\n0.937584 0.434201 0.834359 O\n0.937584 0.065799 0.334359 O\n0.562416 0.434201 0.834359 O\n0.437584 0.934201 0.665641 O\n0.062416 0.565799 0.165641 O\n0.250000 0.392083 0.579336 O\n0.250000 0.107917 0.079336 O\n0.750000 0.607917 0.420664 O\n0.750000 0.892083 0.920664 O\n0.750000 0.646926 0.755069 O\n0.750000 0.853074 0.255069 O\n0.250000 0.353074 0.244931 O\n0.250000 0.146926 0.744931 O\n0.250000 0.104519 0.548339 O\n0.250000 0.395481 0.048339 O\n0.750000 0.895481 0.451661 O\n0.750000 0.604519 0.951661 O\n0.980491 0.791259 0.519473 O\n0.519509 0.708741 0.019473 O\n0.480491 0.208741 0.480527 O\n0.019509 0.291259 0.980527 O\n0.019509 0.208741 0.480527 O\n0.480491 0.291259 0.980527 O\n0.519509 0.791259 0.519473 O\n0.980491 0.708741 0.019473 O\n0.982610 0.768767 0.724364 O\n0.517390 0.731233 0.224364 O\n0.482610 0.231233 0.275636 O\n0.017390 0.268767 0.775636 O\n0.017390 0.231233 0.275636 O\n0.482610 0.268767 0.775636 O\n0.517390 0.768767 0.724364 O\n0.982610 0.731233 0.224364 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.053116893572809,
"density_atomic": 0.10652004036813839,
"volume": 1502.0647706012155,
"volume_molar": 5.653528424498519,
"formula_full": "Gd16 B48 O96",
"formula_reduced": "Gd(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1528.8931459700002,
"energy_per_atom": -9.5555821623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1462.94114597,
"band_gap": 2.5524,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 112.0000548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.888000Z",
"spacegroup": 62
},
{
"id": "mp-1198495",
"created_at": "2022-09-04T14:45:31.279445Z",
"structure_string": "Sr2 H20 Pb4 Br12 O10\n1.0\n6.252638 7.767884 0.000000\n-6.252638 7.767884 0.000000\n0.000000 3.933345 8.578831\nSr H Pb Br O\n2 20 4 12 10\ndirect\n0.979462 0.020538 0.250000 Sr\n0.020538 0.979462 0.750000 Sr\n0.090929 0.333674 0.094277 H\n0.666326 0.909071 0.405723 H\n0.909071 0.666326 0.905723 H\n0.333674 0.090929 0.594277 H\n0.060744 0.298339 0.276083 H\n0.701661 0.939256 0.223917 H\n0.939256 0.701661 0.723917 H\n0.298339 0.060744 0.776083 H\n0.225967 0.895742 0.433388 H\n0.104258 0.774033 0.066612 H\n0.774033 0.104258 0.566612 H\n0.895742 0.225967 0.933388 H\n0.227356 0.059031 0.382369 H\n0.940969 0.772644 0.117631 H\n0.772644 0.940969 0.617631 H\n0.059031 0.227356 0.882369 H\n0.785027 0.324343 0.226614 H\n0.675657 0.214973 0.273386 H\n0.214973 0.675657 0.773386 H\n0.324343 0.785027 0.726614 H\n0.451289 0.266268 0.967244 Pb\n0.733732 0.548711 0.532756 Pb\n0.548711 0.733732 0.032756 Pb\n0.266268 0.451289 0.467244 Pb\n0.432770 0.183753 0.318637 Br\n0.816247 0.567230 0.181363 Br\n0.567230 0.816247 0.681363 Br\n0.183753 0.432770 0.818637 Br\n0.696218 0.435618 0.888064 Br\n0.564382 0.303782 0.611936 Br\n0.303782 0.564382 0.111936 Br\n0.435618 0.696218 0.388064 Br\n0.687641 0.015388 0.969381 Br\n0.984612 0.312359 0.530619 Br\n0.312359 0.984612 0.030619 Br\n0.015388 0.687641 0.469381 Br\n0.090658 0.254238 0.189045 O\n0.745762 0.909342 0.310955 O\n0.909342 0.745762 0.810955 O\n0.254238 0.090658 0.689045 O\n0.160706 0.985690 0.432690 O\n0.014310 0.839294 0.067310 O\n0.839294 0.014310 0.567310 O\n0.985690 0.160706 0.932690 O\n0.777837 0.222163 0.250000 O\n0.222163 0.777837 0.750000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"H",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-H-O-Pb-Sr",
"density": 4.270270748543467,
"density_atomic": 0.05759928760649176,
"volume": 833.3436400798495,
"volume_molar": 10.455234795857564,
"formula_full": "Sr2 H20 Pb4 Br12 O10",
"formula_reduced": "SrH10Pb2Br6O5",
"formula_anonymous": "AB2C5D6E10",
"energy": -223.69348962,
"energy_per_atom": -4.6602810337500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.41548962,
"band_gap": 3.5798,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.180000Z",
"spacegroup": 15
},
{
"id": "mp-684820",
"created_at": "2022-09-04T14:45:31.288708Z",
"structure_string": "Ba6 La4 Ti6 Cr4 O30\n1.0\n-0.000003 0.000413 5.675130\n7.985224 -0.000004 -0.000004\n-0.000008 14.040744 2.838590\nBa La Ti Cr O\n6 4 6 4 30\ndirect\n0.400000 0.000002 0.200000 Ba\n0.399996 0.500000 0.200000 Ba\n0.001695 0.999999 0.996500 Ba\n0.001694 0.500005 0.996503 Ba\n0.798303 0.000011 0.403509 Ba\n0.798305 0.499998 0.403508 Ba\n0.196809 0.499985 0.606388 La\n0.196843 0.999997 0.606385 La\n0.603162 0.999993 0.793622 La\n0.603149 0.500010 0.793619 La\n0.899994 0.250003 0.200001 Ti\n0.899995 0.750004 0.200003 Ti\n0.502521 0.250001 0.994861 Ti\n0.502520 0.750000 0.994863 Ti\n0.297485 0.250001 0.405144 Ti\n0.297488 0.750000 0.405141 Ti\n0.699064 0.749995 0.601903 Cr\n0.100953 0.249998 0.798083 Cr\n0.699055 0.250003 0.601926 Cr\n0.100949 0.750001 0.798079 Cr\n0.899983 0.499999 0.200001 O\n0.899981 0.999999 0.200001 O\n0.105744 0.999998 0.788538 O\n0.105749 0.500000 0.788538 O\n0.694268 0.000000 0.611482 O\n0.694274 0.499998 0.611483 O\n0.900004 0.250002 0.699998 O\n0.899992 0.750000 0.699997 O\n0.399987 0.249995 0.699994 O\n0.399994 0.749996 0.699992 O\n0.504067 0.999999 0.991956 O\n0.504063 0.500001 0.991955 O\n0.295945 0.000003 0.408079 O\n0.295942 0.499999 0.408080 O\n0.701863 0.250001 0.097972 O\n0.701861 0.749999 0.097970 O\n0.098131 0.249999 0.302019 O\n0.098131 0.750000 0.302016 O\n0.599726 0.250002 0.302007 O\n0.599729 0.750000 0.302005 O\n0.200263 0.250000 0.097981 O\n0.200264 0.750001 0.097980 O\n0.482309 0.250004 0.506177 O\n0.482311 0.750000 0.506170 O\n0.317729 0.249996 0.893805 O\n0.317727 0.749999 0.893803 O\n0.011499 0.250002 0.506170 O\n0.011505 0.750003 0.506164 O\n0.788488 0.250000 0.893818 O\n0.788491 0.750000 0.893817 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.145364882585441,
"density_atomic": 0.07858205016215052,
"volume": 636.2776218847339,
"volume_molar": 7.6635068028558475,
"formula_full": "Ba6 La4 Ti6 Cr4 O30",
"formula_reduced": "Ba3La2Ti3Cr2O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -432.99065366,
"energy_per_atom": -8.6598130732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.38465366,
"band_gap": 1.5316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.002702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.605000Z",
"spacegroup": 65
},
{
"id": "mp-1100403",
"created_at": "2022-09-04T14:45:31.293886Z",
"structure_string": "K1 Ba1 Sb1\n1.0\n4.858465 0.000000 2.805036\n1.619488 4.580604 2.805036\n0.000000 0.000000 5.610072\nK Ba Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"Ba",
"Sb"
],
"chemical_system": "Ba-K-Sb",
"density": 3.9659301933515327,
"density_atomic": 0.02402873972353822,
"volume": 124.85049297284792,
"volume_molar": 25.062241421262698,
"formula_full": "K1 Ba1 Sb1",
"formula_reduced": "KBaSb",
"formula_anonymous": "ABC",
"energy": -8.66649572,
"energy_per_atom": -2.888831906666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.47449572,
"band_gap": 0.985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.575000Z",
"spacegroup": 216
},
{
"id": "mp-611153",
"created_at": "2022-09-04T14:45:31.301703Z",
"structure_string": "Ca4 Mn4 Bi8\n1.0\n-4.554482 4.556655 -0.000204\n-4.531694 -4.533860 0.000660\n-4.543737 0.010256 10.886017\nCa Mn Bi\n4 4 8\ndirect\n0.369286 0.119333 0.261428 Ca\n0.869301 0.619273 0.261419 Ca\n0.130748 0.380692 0.738571 Ca\n0.630732 0.880625 0.738575 Ca\n0.249777 0.999941 0.000086 Mn\n0.750031 0.000158 0.999976 Mn\n0.749900 0.499923 0.000051 Mn\n0.250136 0.500088 0.999918 Mn\n0.999724 0.749789 0.500460 Bi\n0.499724 0.249791 0.500460 Bi\n0.500311 0.750178 0.499527 Bi\n0.000304 0.250174 0.499538 Bi\n0.079251 0.829100 0.841743 Bi\n0.578987 0.329142 0.841670 Bi\n0.420729 0.670858 0.158276 Bi\n0.921060 0.170936 0.158301 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Bi"
],
"chemical_system": "Bi-Ca-Mn",
"density": 7.578967395624415,
"density_atomic": 0.03558960520931396,
"volume": 449.5694713638669,
"volume_molar": 16.921066487199973,
"formula_full": "Ca4 Mn4 Bi8",
"formula_reduced": "CaMnBi2",
"formula_anonymous": "ABC2",
"energy": -80.01605755,
"energy_per_atom": -5.001003596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.01605755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.138000Z",
"spacegroup": 129
}
]
}