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=10409",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10407",
"results": [
{
"id": "mp-1197208",
"created_at": "2022-09-04T14:47:24.792833Z",
"structure_string": "Sr18 Mn10 Co4 O42\n1.0\n-4.853042 -8.405715 0.000000\n4.853042 -8.405715 0.000000\n0.000000 -5.603810 12.177724\nSr Mn Co O\n18 10 4 42\ndirect\n0.919720 0.580280 0.250000 Sr\n0.580280 0.250000 0.250000 Sr\n0.250000 0.919720 0.250000 Sr\n0.419720 0.750000 0.750000 Sr\n0.750000 0.080280 0.750000 Sr\n0.080280 0.419720 0.750000 Sr\n0.994294 0.285279 0.083995 Sr\n0.285279 0.636433 0.083995 Sr\n0.636433 0.994294 0.083995 Sr\n0.494294 0.136433 0.583995 Sr\n0.136433 0.785279 0.583995 Sr\n0.785279 0.494294 0.583995 Sr\n0.005706 0.714721 0.916005 Sr\n0.714721 0.363567 0.916005 Sr\n0.363567 0.005706 0.916005 Sr\n0.505706 0.863567 0.416005 Sr\n0.863567 0.214721 0.416005 Sr\n0.214721 0.505706 0.416005 Sr\n0.714367 0.714367 0.856898 Mn\n0.214367 0.214367 0.356898 Mn\n0.285633 0.285633 0.143102 Mn\n0.785633 0.785633 0.643102 Mn\n0.570662 0.570662 0.288013 Mn\n0.070662 0.070662 0.788013 Mn\n0.429338 0.429338 0.711987 Mn\n0.929338 0.929338 0.211987 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.857940 0.857940 0.426180 Co\n0.357940 0.357940 0.926180 Co\n0.142060 0.142060 0.573820 Co\n0.642060 0.642060 0.073820 Co\n0.748728 0.436658 0.200522 O\n0.436658 0.614092 0.200522 O\n0.614092 0.748728 0.200522 O\n0.248728 0.114092 0.700522 O\n0.114092 0.936658 0.700522 O\n0.936658 0.248728 0.700522 O\n0.251272 0.563342 0.799478 O\n0.563342 0.385908 0.799478 O\n0.385908 0.251272 0.799478 O\n0.751272 0.885908 0.299478 O\n0.885908 0.063342 0.299478 O\n0.063342 0.751272 0.299478 O\n0.403530 0.096470 0.250000 O\n0.096470 0.250000 0.250000 O\n0.250000 0.403530 0.250000 O\n0.903530 0.750000 0.750000 O\n0.750000 0.596470 0.750000 O\n0.596470 0.903530 0.750000 O\n0.971197 0.649372 0.553088 O\n0.649372 0.826343 0.553088 O\n0.826343 0.971197 0.553088 O\n0.471197 0.326343 0.053088 O\n0.326343 0.149372 0.053088 O\n0.149372 0.471197 0.053088 O\n0.028803 0.350628 0.446912 O\n0.350628 0.173657 0.446912 O\n0.173657 0.028803 0.446912 O\n0.528803 0.673657 0.946912 O\n0.673657 0.850628 0.946912 O\n0.850628 0.528803 0.946912 O\n0.535181 0.376777 0.401055 O\n0.376777 0.686987 0.401055 O\n0.686987 0.535181 0.401055 O\n0.035181 0.186987 0.901055 O\n0.186987 0.876777 0.901055 O\n0.876777 0.035181 0.901055 O\n0.464819 0.623223 0.598945 O\n0.623223 0.313013 0.598945 O\n0.313013 0.464819 0.598945 O\n0.964819 0.813013 0.098945 O\n0.813013 0.123223 0.098945 O\n0.123223 0.964819 0.098945 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O-Sr",
"density": 5.071253760898381,
"density_atomic": 0.07448123794740956,
"volume": 993.5388030506507,
"volume_molar": 8.085446652017481,
"formula_full": "Sr18 Mn10 Co4 O42",
"formula_reduced": "Sr9Mn5Co2O21",
"formula_anonymous": "A2B5C9D21",
"energy": -545.65471969,
"energy_per_atom": -7.373712428243243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.56871969,
"band_gap": 1.7903999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.0006261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.698000Z",
"spacegroup": 167
},
{
"id": "mp-5391",
"created_at": "2022-09-04T14:47:21.172574Z",
"structure_string": "Mg8 Si4 O16\n1.0\n-2.881788 4.178152 5.780471\n2.881788 -4.178152 5.780471\n2.881788 4.178152 -5.780471\nMg Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.280210 0.250000 0.030210 Mg\n0.719790 0.750000 0.969790 Mg\n0.122440 0.122440 0.500000 Mg\n0.877560 0.377560 0.000000 Mg\n0.877560 0.877560 0.500000 Mg\n0.122440 0.622440 0.000000 Mg\n0.763859 0.380339 0.383520 Si\n0.236141 0.619661 0.616480 Si\n0.503182 0.119661 0.383520 Si\n0.496818 0.880339 0.616480 Si\n0.129959 0.383876 0.268526 O\n0.870041 0.138566 0.253916 O\n0.384650 0.116124 0.746084 O\n0.615350 0.361434 0.731474 O\n0.870041 0.616124 0.731474 O\n0.129959 0.861434 0.746084 O\n0.615350 0.883876 0.253916 O\n0.384650 0.638566 0.268526 O\n0.265585 0.010072 0.255513 O\n0.734415 0.989928 0.744487 O\n0.745442 0.489928 0.255513 O\n0.254558 0.510072 0.744487 O\n0.033977 0.250000 0.783977 O\n0.966023 0.750000 0.216023 O\n0.533711 0.250000 0.283711 O\n0.466289 0.750000 0.716289 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.3566990495861937,
"density_atomic": 0.10057465448402507,
"volume": 278.4001609913303,
"volume_molar": 5.987731989630187,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -202.47481152,
"energy_per_atom": -7.231243268571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.48281152,
"band_gap": 4.4709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.203000Z",
"spacegroup": 74
},
{
"id": "mp-770563",
"created_at": "2022-09-04T14:47:17.301673Z",
"structure_string": "Mn12 P8 O32\n1.0\n11.620964 0.000000 0.000000\n0.000000 6.347307 0.000000\n0.000000 1.450938 8.883336\nMn P O\n12 8 32\ndirect\n0.383343 0.362539 0.066811 Mn\n0.116657 0.862539 0.066811 Mn\n0.076928 0.333472 0.274393 Mn\n0.423072 0.833472 0.274393 Mn\n0.693399 0.377633 0.364393 Mn\n0.806601 0.877633 0.364393 Mn\n0.193399 0.122367 0.635607 Mn\n0.306601 0.622367 0.635607 Mn\n0.576928 0.166528 0.725607 Mn\n0.923072 0.666528 0.725607 Mn\n0.883343 0.137461 0.933189 Mn\n0.616657 0.637461 0.933189 Mn\n0.636543 0.111764 0.091595 P\n0.863457 0.611764 0.091595 P\n0.412399 0.306749 0.395475 P\n0.087601 0.806749 0.395475 P\n0.912399 0.193251 0.604525 P\n0.587601 0.693251 0.604525 P\n0.136543 0.388236 0.908405 P\n0.363457 0.888236 0.908405 P\n0.203388 0.396663 0.057691 O\n0.565531 0.324181 0.072292 O\n0.296612 0.896663 0.057691 O\n0.934469 0.824181 0.072292 O\n0.936137 0.407400 0.130020 O\n0.563863 0.907400 0.130020 O\n0.722924 0.127564 0.222567 O\n0.085946 0.013061 0.275016 O\n0.777076 0.627564 0.222567 O\n0.373834 0.133442 0.301988 O\n0.414054 0.513061 0.275016 O\n0.126166 0.633442 0.301988 O\n0.533643 0.260421 0.467574 O\n0.822173 0.171295 0.480647 O\n0.966357 0.760421 0.467574 O\n0.322173 0.328705 0.519353 O\n0.677827 0.671295 0.480647 O\n0.033643 0.239579 0.532426 O\n0.177827 0.828705 0.519353 O\n0.466357 0.739579 0.532426 O\n0.873834 0.366558 0.698012 O\n0.585946 0.486939 0.724984 O\n0.626166 0.866558 0.698012 O\n0.222924 0.372436 0.777433 O\n0.914054 0.986939 0.724984 O\n0.277076 0.872436 0.777433 O\n0.436137 0.092600 0.869980 O\n0.063863 0.592600 0.869980 O\n0.065531 0.175819 0.927708 O\n0.703388 0.103337 0.942309 O\n0.434469 0.675819 0.927708 O\n0.796612 0.603337 0.942309 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.596103151604276,
"density_atomic": 0.07935889179270766,
"volume": 655.2510856102745,
"volume_molar": 7.588488982092084,
"formula_full": "Mn12 P8 O32",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -443.25081451,
"energy_per_atom": -8.524054125192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.25081451,
"band_gap": 2.8617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9978036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.275000Z",
"spacegroup": 14
},
{
"id": "mp-17489",
"created_at": "2022-09-04T14:47:21.148383Z",
"structure_string": "Co14 As4 O24\n1.0\n-2.960558 4.281881 9.153099\n2.960558 -4.281881 9.153099\n2.960558 4.281881 -9.153099\nCo As O\n14 4 24\ndirect\n0.799081 0.428231 0.370851 Co\n0.161865 0.661865 0.000000 Co\n0.161865 0.161865 0.500000 Co\n0.816475 0.836128 0.980346 Co\n0.838135 0.838135 0.500000 Co\n0.183525 0.163872 0.019654 Co\n0.200919 0.571769 0.629149 Co\n0.644218 0.663872 0.980346 Co\n0.000000 0.000000 0.500000 Co\n0.838135 0.338135 0.000000 Co\n0.355782 0.336128 0.019654 Co\n0.442620 0.071769 0.370851 Co\n0.557380 0.928231 0.629149 Co\n0.000000 0.500000 0.000000 Co\n0.372425 0.750000 0.622425 As\n0.627575 0.250000 0.377575 As\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.921933 0.145707 0.215785 O\n0.741254 0.007834 0.249088 O\n0.741254 0.492166 0.733421 O\n0.728245 0.509200 0.219046 O\n0.429922 0.206148 0.784215 O\n0.209846 0.990800 0.219046 O\n0.258746 0.992166 0.750912 O\n0.429922 0.645707 0.223774 O\n0.921933 0.706148 0.776226 O\n0.946694 0.169130 0.777564 O\n0.891566 0.669130 0.222436 O\n0.570078 0.793852 0.215785 O\n0.078067 0.854293 0.784215 O\n0.271755 0.490800 0.780954 O\n0.564066 0.828815 0.735251 O\n0.593564 0.328815 0.264749 O\n0.258746 0.507834 0.266579 O\n0.435934 0.171185 0.264749 O\n0.406436 0.671185 0.735251 O\n0.078067 0.293852 0.223774 O\n0.053306 0.830870 0.222436 O\n0.790154 0.009200 0.780954 O\n0.570078 0.354293 0.776226 O\n0.108434 0.330870 0.777564 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 5.397917499122955,
"density_atomic": 0.09049258037725458,
"volume": 464.1264490956736,
"volume_molar": 6.654844778316955,
"formula_full": "Co14 As4 O24",
"formula_reduced": "Co7(AsO6)2",
"formula_anonymous": "A2B7C12",
"energy": -298.82269539000004,
"energy_per_atom": -7.114826080714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.40269539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9983896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.167000Z",
"spacegroup": 74
},
{
"id": "mp-28896",
"created_at": "2022-09-04T14:47:17.381706Z",
"structure_string": "Cu4 B4 Ir4\n1.0\n0.000000 4.371582 5.001713\n3.277152 0.000000 5.001713\n3.277152 4.371582 0.000000\nCu B Ir\n4 4 4\ndirect\n0.939757 0.790561 0.386333 Cu\n0.459439 0.310243 0.366651 Cu\n0.863667 0.366651 0.310243 Cu\n0.883349 0.386333 0.790561 Cu\n0.053412 0.982060 0.565545 B\n0.684455 0.851017 0.196588 B\n0.398983 0.565545 0.982060 B\n0.267940 0.196588 0.851017 B\n0.097351 0.629420 0.870882 Ir\n0.379118 0.847652 0.152649 Ir\n0.620580 0.152649 0.847652 Ir\n0.402348 0.870882 0.629420 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"B",
"Ir"
],
"chemical_system": "B-Cu-Ir",
"density": 12.355004258519678,
"density_atomic": 0.0837331188648374,
"volume": 143.3124689810072,
"volume_molar": 7.192065507222993,
"formula_full": "Cu4 B4 Ir4",
"formula_reduced": "CuBIr",
"formula_anonymous": "ABC",
"energy": -80.72365272,
"energy_per_atom": -6.72697106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.72365272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.513000Z",
"spacegroup": 43
},
{
"id": "mp-1018117",
"created_at": "2022-09-04T14:47:17.390395Z",
"structure_string": "Ce2 Rh2\n1.0\n1.927367 -5.661466 0.000000\n1.927367 5.661466 0.000000\n0.000000 0.000000 4.035220\nCe Rh\n2 2\ndirect\n0.862987 0.137013 0.750000 Ce\n0.137013 0.862987 0.250000 Ce\n0.597156 0.402844 0.750000 Rh\n0.402844 0.597156 0.250000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Rh"
],
"chemical_system": "Ce-Rh",
"density": 9.165016578153757,
"density_atomic": 0.045422334995421386,
"volume": 88.06240366998314,
"volume_molar": 13.258104764114478,
"formula_full": "Ce2 Rh2",
"formula_reduced": "CeRh",
"formula_anonymous": "AB",
"energy": -29.67798436,
"energy_per_atom": -7.41949609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.67798436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.041385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.683000Z",
"spacegroup": 63
},
{
"id": "mp-17711",
"created_at": "2022-09-04T14:47:28.690909Z",
"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n2.926566 4.750187 0.000000\n-2.926566 4.750187 0.000000\n0.000000 0.867680 14.164457\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.871686 0.128314 0.750000 Ba\n0.128314 0.871686 0.250000 Ba\n0.260517 0.421486 0.588690 Na\n0.739483 0.578514 0.411310 Na\n0.578514 0.739483 0.911310 Na\n0.421486 0.260517 0.088690 Na\n0.589298 0.769769 0.628348 V\n0.769769 0.589298 0.128348 V\n0.230231 0.410702 0.871652 V\n0.410702 0.230231 0.371652 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.757826 0.128280 0.393119 O\n0.871720 0.242174 0.106881 O\n0.242174 0.871720 0.606881 O\n0.128280 0.757826 0.893119 O\n0.300809 0.994031 0.416061 O\n0.005969 0.699191 0.083939 O\n0.699191 0.005969 0.583939 O\n0.994031 0.300809 0.916061 O\n0.355708 0.278317 0.252562 O\n0.721683 0.644292 0.247438 O\n0.644292 0.721683 0.747438 O\n0.278317 0.355708 0.752562 O\n0.790831 0.469057 0.577057 O\n0.530943 0.209169 0.922943 O\n0.469057 0.790831 0.077057 O\n0.209169 0.530943 0.422943 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ba",
"Na",
"V",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Na-O-V",
"density": 4.02025214913487,
"density_atomic": 0.0710982769434809,
"volume": 393.82107701792,
"volume_molar": 8.470164143059698,
"formula_full": "Ba2 Na4 V4 Cu2 O16",
"formula_reduced": "BaNa2V2CuO8",
"formula_anonymous": "ABC2D2E8",
"energy": -198.40704705,
"energy_per_atom": -7.085965966071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.61504705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.705000Z",
"spacegroup": 15
},
{
"id": "mp-18000",
"created_at": "2022-09-04T14:47:28.159306Z",
"structure_string": "Ba6 V4 S8 O6\n1.0\n0.011371 0.008018 6.071501\n5.166649 8.946353 0.021309\n-5.139877 8.930897 0.002155\nBa V S O\n6 4 8 6\ndirect\n0.171243 0.931689 0.690710 Ba\n0.671547 0.309199 0.622895 Ba\n0.671123 0.621973 0.068222 Ba\n0.171679 0.377632 0.931889 Ba\n0.171692 0.691115 0.377095 Ba\n0.671203 0.068551 0.309155 Ba\n0.807606 0.666607 0.666697 V\n0.439594 0.000329 0.999867 V\n0.307583 0.333494 0.333252 V\n0.939747 0.999850 0.999965 V\n0.940371 0.333189 0.333399 S\n0.440390 0.666808 0.666644 S\n0.188772 0.788927 0.036077 S\n0.688443 0.963866 0.825720 S\n0.691655 0.211082 0.963839 S\n0.191600 0.036045 0.174459 S\n0.193228 0.173943 0.790134 S\n0.686527 0.826150 0.209746 S\n0.408138 0.376032 0.159195 O\n0.907839 0.840276 0.535114 O\n0.908530 0.535312 0.624303 O\n0.407745 0.464382 0.375968 O\n0.408293 0.159500 0.464831 O\n0.908072 0.624048 0.840823 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"V",
"S",
"O"
],
"chemical_system": "Ba-O-S-V",
"density": 4.097596931064371,
"density_atomic": 0.0429077149034903,
"volume": 559.3399707717302,
"volume_molar": 14.035100152840188,
"formula_full": "Ba6 V4 S8 O6",
"formula_reduced": "Ba3V2S4O3",
"formula_anonymous": "A2B3C3D4",
"energy": -165.11220951,
"energy_per_atom": -6.879675396250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.16620951,
"band_gap": 0.4239000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0404477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.282000Z",
"spacegroup": 173
},
{
"id": "mp-555117",
"created_at": "2022-09-04T14:47:24.856544Z",
"structure_string": "Cs16 Bi32 O56\n1.0\n6.615732 11.190891 0.000000\n-6.615732 11.190891 0.000000\n0.000000 1.521645 16.075489\nCs Bi O\n16 32 56\ndirect\n0.377554 0.979153 0.204665 Cs\n0.031786 0.121644 0.294709 Cs\n0.134850 0.544058 0.793802 Cs\n0.121644 0.031786 0.794709 Cs\n0.020847 0.622446 0.295335 Cs\n0.361871 0.466876 0.211356 Cs\n0.544058 0.134850 0.293802 Cs\n0.968214 0.878356 0.705291 Cs\n0.455942 0.865150 0.706198 Cs\n0.638129 0.533124 0.788644 Cs\n0.466876 0.361871 0.711356 Cs\n0.622446 0.020847 0.795335 Cs\n0.865150 0.455942 0.206198 Cs\n0.979153 0.377554 0.704665 Cs\n0.878356 0.968214 0.205291 Cs\n0.533124 0.638129 0.288644 Cs\n0.697723 0.297240 0.380565 Bi\n0.459532 0.401523 0.966528 Bi\n0.905846 0.886120 0.458044 Bi\n0.389741 0.905870 0.956823 Bi\n0.540468 0.598477 0.033472 Bi\n0.599154 0.036943 0.538040 Bi\n0.207820 0.300488 0.113645 Bi\n0.094130 0.610259 0.543177 Bi\n0.886120 0.905846 0.958044 Bi\n0.094154 0.113880 0.541956 Bi\n0.598477 0.540468 0.533472 Bi\n0.297240 0.697723 0.880565 Bi\n0.241027 0.792419 0.120554 Bi\n0.302277 0.702760 0.619435 Bi\n0.207476 0.264813 0.371676 Bi\n0.758973 0.207581 0.879446 Bi\n0.792180 0.699512 0.886355 Bi\n0.401523 0.459532 0.466528 Bi\n0.792419 0.241027 0.620554 Bi\n0.735187 0.792524 0.128324 Bi\n0.300488 0.207820 0.613645 Bi\n0.610259 0.094130 0.043177 Bi\n0.963057 0.400846 0.961960 Bi\n0.699512 0.792180 0.386355 Bi\n0.792524 0.735187 0.628324 Bi\n0.207581 0.758973 0.379446 Bi\n0.264813 0.207476 0.871676 Bi\n0.702760 0.302277 0.119435 Bi\n0.400846 0.963057 0.461960 Bi\n0.113880 0.094154 0.041956 Bi\n0.905870 0.389741 0.456823 Bi\n0.036943 0.599154 0.038040 Bi\n0.585063 0.231203 0.898708 O\n0.434855 0.740548 0.881515 O\n0.085560 0.778198 0.524833 O\n0.615627 0.414737 0.972570 O\n0.024446 0.845427 0.348301 O\n0.652993 0.975855 0.154996 O\n0.414737 0.615627 0.472570 O\n0.116561 0.416800 0.973007 O\n0.259452 0.565145 0.618485 O\n0.268175 0.246293 0.241403 O\n0.740548 0.434855 0.381515 O\n0.347007 0.024145 0.845004 O\n0.749586 0.250414 0.250000 O\n0.221802 0.914440 0.975167 O\n0.845427 0.024446 0.848301 O\n0.281872 0.085156 0.022087 O\n0.761000 0.912038 0.612129 O\n0.914844 0.718128 0.477913 O\n0.517696 0.900163 0.353360 O\n0.414937 0.768797 0.101292 O\n0.914440 0.221802 0.475167 O\n0.085156 0.281872 0.522087 O\n0.416800 0.116561 0.473007 O\n0.753707 0.731825 0.258597 O\n0.401486 0.513145 0.854295 O\n0.024145 0.347007 0.345004 O\n0.731825 0.753707 0.758597 O\n0.246293 0.268175 0.741403 O\n0.253176 0.072319 0.618915 O\n0.900163 0.517696 0.853360 O\n0.912038 0.761000 0.112129 O\n0.239000 0.087962 0.387871 O\n0.585263 0.384373 0.527430 O\n0.768797 0.414937 0.601292 O\n0.975855 0.652993 0.654996 O\n0.746824 0.927681 0.381085 O\n0.271499 0.728501 0.250000 O\n0.250414 0.749586 0.750000 O\n0.384373 0.585263 0.027430 O\n0.728501 0.271499 0.750000 O\n0.718128 0.914844 0.977913 O\n0.486855 0.598514 0.645705 O\n0.482304 0.099837 0.646640 O\n0.072319 0.253176 0.118915 O\n0.927681 0.746824 0.881085 O\n0.778198 0.085560 0.024833 O\n0.513145 0.401486 0.354295 O\n0.565145 0.259452 0.118485 O\n0.154573 0.975554 0.151699 O\n0.087962 0.239000 0.887871 O\n0.598514 0.486855 0.145705 O\n0.975554 0.154573 0.651699 O\n0.099837 0.482304 0.146640 O\n0.883439 0.583200 0.026993 O\n0.231203 0.585063 0.398708 O\n0.583200 0.883439 0.526993 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-O",
"density": 6.773666435895159,
"density_atomic": 0.043691462423691485,
"volume": 2380.3277398104783,
"volume_molar": 13.783335292376304,
"formula_full": "Cs16 Bi32 O56",
"formula_reduced": "Cs2Bi4O7",
"formula_anonymous": "A2B4C7",
"energy": -590.56672436,
"energy_per_atom": -5.678526195769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.09472436,
"band_gap": 2.6731,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2836031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.277000Z",
"spacegroup": 15
},
{
"id": "mp-1200255",
"created_at": "2022-09-04T14:47:17.345999Z",
"structure_string": "Zn8 P6 H14 N4 O24\n1.0\n5.312670 0.000000 0.000000\n-2.596463 7.774023 0.000000\n-0.625440 -1.530307 16.062508\nZn P H N O\n8 6 14 4 24\ndirect\n0.213427 0.334906 0.043774 Zn\n0.786573 0.665094 0.956226 Zn\n0.613502 0.133019 0.129499 Zn\n0.386498 0.866981 0.870501 Zn\n0.189693 0.498016 0.393296 Zn\n0.810307 0.501984 0.606704 Zn\n0.920824 0.076644 0.386380 Zn\n0.079176 0.923356 0.613620 Zn\n0.636540 0.258942 0.941506 P\n0.363460 0.741058 0.058494 P\n0.175356 0.253800 0.227334 P\n0.824644 0.746200 0.772666 P\n0.793664 0.702534 0.447171 P\n0.206336 0.297466 0.552829 P\n0.551500 0.184431 0.437241 H\n0.448500 0.815569 0.562759 H\n0.499252 0.130264 0.335346 H\n0.500748 0.869736 0.664654 H\n0.417635 0.978100 0.400875 H\n0.582365 0.021900 0.599125 H\n0.968830 0.650303 0.176148 H\n0.031170 0.349697 0.823852 H\n0.843523 0.593449 0.268610 H\n0.156477 0.406551 0.731390 H\n0.647952 0.618702 0.186941 H\n0.352048 0.381298 0.813059 H\n0.881666 0.793297 0.237982 H\n0.118334 0.206703 0.762018 H\n0.555578 0.093088 0.390473 N\n0.444422 0.906912 0.609527 N\n0.835500 0.663494 0.218743 N\n0.164500 0.336506 0.781257 N\n0.493004 0.216788 0.025364 O\n0.506996 0.783212 0.974636 O\n0.586126 0.424960 0.915273 O\n0.413874 0.575040 0.084727 O\n0.936354 0.284792 0.954374 O\n0.063646 0.715208 0.045626 O\n0.506383 0.114621 0.871679 O\n0.493617 0.885379 0.128321 O\n0.010897 0.234734 0.140570 O\n0.989103 0.765266 0.859430 O\n0.032810 0.093000 0.272213 O\n0.967190 0.907000 0.727787 O\n0.181991 0.425890 0.274916 O\n0.818009 0.574110 0.725084 O\n0.462039 0.259962 0.210075 O\n0.537961 0.740038 0.789925 O\n0.848875 0.709513 0.544894 O\n0.151125 0.290487 0.455106 O\n0.984533 0.869903 0.418478 O\n0.015467 0.130097 0.581522 O\n0.500245 0.693153 0.431791 O\n0.499755 0.306847 0.568209 O\n0.848049 0.543909 0.403694 O\n0.151951 0.456091 0.596306 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Zn",
"density": 2.911693851332811,
"density_atomic": 0.08441429710743774,
"volume": 663.3947319223232,
"volume_molar": 7.134029384069099,
"formula_full": "Zn8 P6 H14 N4 O24",
"formula_reduced": "Zn4P3H7(NO6)2",
"formula_anonymous": "A2B3C4D7E12",
"energy": -344.02369728,
"energy_per_atom": -6.143280308571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.09169728,
"band_gap": 3.662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1186063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.127000Z",
"spacegroup": 2
},
{
"id": "mp-21614",
"created_at": "2022-09-04T14:47:21.314024Z",
"structure_string": "Sr4 V8 P8 O36\n1.0\n6.641770 0.000000 0.000000\n0.000000 7.671489 0.000000\n0.000000 0.000000 14.425070\nSr V P O\n4 8 8 36\ndirect\n0.250000 0.877841 0.720720 Sr\n0.750000 0.122159 0.279280 Sr\n0.750000 0.377841 0.779280 Sr\n0.250000 0.622159 0.220720 Sr\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.750000 0.653359 0.382949 V\n0.500000 0.500000 0.000000 V\n0.750000 0.846641 0.882949 V\n0.250000 0.153359 0.117051 V\n0.250000 0.346641 0.617051 V\n0.000000 0.500000 0.000000 V\n0.250000 0.852794 0.939250 P\n0.750000 0.147206 0.060750 P\n0.750000 0.352794 0.560750 P\n0.250000 0.647206 0.439250 P\n0.750000 0.890412 0.690664 P\n0.250000 0.109588 0.309336 P\n0.250000 0.390412 0.809336 P\n0.750000 0.609588 0.190664 P\n0.060627 0.100030 0.372177 O\n0.560627 0.899970 0.627823 O\n0.939373 0.600030 0.127823 O\n0.439373 0.399970 0.872177 O\n0.939373 0.899970 0.627823 O\n0.439373 0.100030 0.372177 O\n0.060627 0.399970 0.872177 O\n0.560627 0.600030 0.127823 O\n0.250000 0.829244 0.489281 O\n0.750000 0.170756 0.510719 O\n0.750000 0.329244 0.010719 O\n0.250000 0.670756 0.989281 O\n0.750000 0.624923 0.945847 O\n0.250000 0.375077 0.054153 O\n0.250000 0.124923 0.554153 O\n0.750000 0.875077 0.445847 O\n0.750000 0.720570 0.749511 O\n0.250000 0.279430 0.250489 O\n0.250000 0.220570 0.750489 O\n0.750000 0.779430 0.249511 O\n0.435115 0.638646 0.374502 O\n0.935115 0.361354 0.625498 O\n0.564885 0.138646 0.125498 O\n0.064885 0.861354 0.874502 O\n0.564885 0.361354 0.625498 O\n0.064885 0.638646 0.374502 O\n0.435115 0.861354 0.874502 O\n0.935115 0.138646 0.125498 O\n0.750000 0.007723 0.986005 O\n0.250000 0.534625 0.733542 O\n0.250000 0.965375 0.233542 O\n0.750000 0.034625 0.766458 O\n0.750000 0.492277 0.486005 O\n0.250000 0.507723 0.513995 O\n0.250000 0.992277 0.013995 O\n0.750000 0.465375 0.266458 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"V",
"P",
"O"
],
"chemical_system": "O-P-Sr-V",
"density": 3.5736653847619353,
"density_atomic": 0.07619151317960982,
"volume": 734.9899964316049,
"volume_molar": 7.903952170898254,
"formula_full": "Sr4 V8 P8 O36",
"formula_reduced": "SrV2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -463.6396147500001,
"energy_per_atom": -8.27927883482143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.30761475,
"band_gap": 1.174,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9998429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.338000Z",
"spacegroup": 62
},
{
"id": "mp-558521",
"created_at": "2022-09-04T14:47:17.353245Z",
"structure_string": "B8 Se8 O28\n1.0\n7.676003 0.000000 0.000000\n0.000000 8.017839 0.000000\n0.000000 0.000000 9.220661\nB Se O\n8 8 28\ndirect\n0.097106 0.950890 0.852883 B\n0.073132 0.982552 0.356559 B\n0.902894 0.450890 0.647117 B\n0.597106 0.549110 0.147117 B\n0.426868 0.017448 0.856559 B\n0.926868 0.482552 0.143441 B\n0.573132 0.517448 0.643441 B\n0.402894 0.049110 0.352883 B\n0.592464 0.894160 0.123088 Se\n0.073767 0.166063 0.098211 Se\n0.926233 0.666063 0.401789 Se\n0.426233 0.833937 0.598211 Se\n0.407536 0.394160 0.376912 Se\n0.907536 0.105840 0.623088 Se\n0.573767 0.333937 0.901789 Se\n0.092464 0.605840 0.876912 Se\n0.995667 0.497851 0.297081 O\n0.510718 0.200898 0.388381 O\n0.916135 0.035214 0.445871 O\n0.419001 0.010717 0.193139 O\n0.919001 0.489283 0.806861 O\n0.224480 0.077232 0.386906 O\n0.083865 0.535214 0.054129 O\n0.989282 0.799102 0.888381 O\n0.416135 0.464786 0.554129 O\n0.005794 0.091761 0.930168 O\n0.489282 0.700898 0.111619 O\n0.505794 0.408239 0.069832 O\n0.994206 0.591761 0.569832 O\n0.080999 0.989283 0.693139 O\n0.010718 0.299102 0.611619 O\n0.105497 0.799297 0.380833 O\n0.583865 0.964786 0.945871 O\n0.494206 0.908239 0.430168 O\n0.580999 0.510717 0.306861 O\n0.004333 0.997851 0.202919 O\n0.275520 0.922768 0.886906 O\n0.894503 0.299297 0.119167 O\n0.724480 0.422768 0.613094 O\n0.504333 0.502149 0.797081 O\n0.775520 0.577232 0.113094 O\n0.495667 0.002149 0.702919 O\n0.605497 0.700703 0.619167 O\n0.394503 0.200703 0.880833 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"B",
"Se",
"O"
],
"chemical_system": "B-O-Se",
"density": 3.4123175402596857,
"density_atomic": 0.0775350647758146,
"volume": 567.4851775415665,
"volume_molar": 7.76699004174751,
"formula_full": "B8 Se8 O28",
"formula_reduced": "B2Se2O7",
"formula_anonymous": "A2B2C7",
"energy": -303.71947434,
"energy_per_atom": -6.9027153259090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.48347434,
"band_gap": 3.8945,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.672000Z",
"spacegroup": 19
}
]
}