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=energy_above_hull&page=1745",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=1743",
"results": [
{
"id": "mp-11736",
"created_at": "2022-09-04T14:47:12.510217Z",
"structure_string": "Zr2 Si2 O8\n1.0\n-2.393079 2.393079 5.329388\n2.393079 -2.393079 5.329388\n2.393079 2.393079 -5.329388\nZr Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Zr\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.829989 0.431155 0.915714 O\n0.181155 0.765442 0.101166 O\n0.664275 0.079989 0.898834 O\n0.515442 0.914275 0.084286 O\n0.234558 0.335725 0.415714 O\n0.085725 0.170011 0.601166 O\n0.568845 0.484558 0.398834 O\n0.920011 0.818845 0.584286 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"O"
],
"chemical_system": "O-Si-Zr",
"density": 4.98662807025212,
"density_atomic": 0.09829464161683828,
"volume": 122.08193450439674,
"volume_molar": 6.126621615321484,
"formula_full": "Zr2 Si2 O8",
"formula_reduced": "ZrSiO4",
"formula_anonymous": "ABC4",
"energy": -109.27956815,
"energy_per_atom": -9.106630679166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.78356815,
"band_gap": 4.000099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.230000Z",
"spacegroup": 88
},
{
"id": "mp-1202791",
"created_at": "2022-09-04T14:47:12.510806Z",
"structure_string": "Y6 Zn30\n1.0\n4.466983 -7.737041 0.000000\n4.466983 7.737041 0.000000\n0.000000 0.000000 9.033254\nY Zn\n6 30\ndirect\n0.190835 0.809165 0.250000 Y\n0.190835 0.381670 0.250000 Y\n0.618330 0.809165 0.250000 Y\n0.809165 0.190835 0.750000 Y\n0.809165 0.618330 0.750000 Y\n0.381670 0.190835 0.750000 Y\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.485679 Zn\n0.666667 0.333333 0.514321 Zn\n0.666667 0.333333 0.985679 Zn\n0.333333 0.666667 0.014321 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.568272 0.431728 0.250000 Zn\n0.568272 0.136543 0.250000 Zn\n0.863457 0.431728 0.250000 Zn\n0.431728 0.568272 0.750000 Zn\n0.431728 0.863457 0.750000 Zn\n0.136543 0.568272 0.750000 Zn\n0.839888 0.160112 0.408962 Zn\n0.839888 0.679776 0.408962 Zn\n0.320224 0.160112 0.408962 Zn\n0.160112 0.839888 0.591038 Zn\n0.160112 0.320224 0.591038 Zn\n0.679776 0.839888 0.591038 Zn\n0.160112 0.839888 0.908962 Zn\n0.160112 0.320224 0.908962 Zn\n0.679776 0.839888 0.908962 Zn\n0.839888 0.160112 0.091038 Zn\n0.839888 0.679776 0.091038 Zn\n0.320224 0.160112 0.091038 Zn\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Y",
"Zn"
],
"chemical_system": "Y-Zn",
"density": 6.637108973679535,
"density_atomic": 0.057655279934304644,
"volume": 624.4007494373495,
"volume_molar": 10.445081121558918,
"formula_full": "Y6 Zn30",
"formula_reduced": "YZn5",
"formula_anonymous": "AB5",
"energy": -86.85086644,
"energy_per_atom": -2.412524067777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.85086644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.674000Z",
"spacegroup": 194
},
{
"id": "mp-1517964",
"created_at": "2022-09-04T14:46:14.002533Z",
"structure_string": "K1 Sm1 Mn4 O12\n1.0\n0.000000 3.773568 3.798571\n0.000000 -3.773568 3.798571\n7.603999 0.000000 0.000000\nK Sm Mn O\n1 1 4 12\ndirect\n0.993708 0.993708 0.500000 K\n0.511052 0.511052 -0.000000 Sm\n0.503203 0.006024 0.742737 Mn\n0.503203 0.006024 0.257263 Mn\n0.006024 0.503203 0.257263 Mn\n0.006024 0.503203 0.742737 Mn\n0.755432 0.243697 0.777499 O\n0.243697 0.755432 0.777499 O\n0.243697 0.755432 0.222501 O\n0.755432 0.243697 0.222501 O\n0.715638 0.715638 0.741491 O\n0.270116 0.270116 0.790474 O\n0.270116 0.270116 0.209526 O\n0.715638 0.715638 0.258509 O\n0.521010 0.966574 -0.000000 O\n0.477831 0.040604 0.500000 O\n0.966574 0.521010 -0.000000 O\n0.040604 0.477831 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Sm",
"Mn",
"O"
],
"chemical_system": "K-Mn-O-Sm",
"density": 4.579583303183962,
"density_atomic": 0.08257109227715867,
"volume": 217.99396742362427,
"volume_molar": 7.293279759199556,
"formula_full": "K1 Sm1 Mn4 O12",
"formula_reduced": "KSmMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -131.44834277,
"energy_per_atom": -7.302685709444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.53234277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8156979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.556000Z",
"spacegroup": 38
},
{
"id": "mp-646129",
"created_at": "2022-09-04T14:46:14.056264Z",
"structure_string": "Rb4 Eu4 As4 S12\n1.0\n8.361898 0.000000 0.000000\n0.000000 8.839751 0.000000\n0.000000 2.517977 9.178006\nRb Eu As S\n4 4 4 12\ndirect\n0.067663 0.729155 0.911642 Rb\n0.567663 0.770845 0.088358 Rb\n0.432337 0.229155 0.911642 Rb\n0.932337 0.270845 0.088358 Rb\n0.283515 0.028468 0.437871 Eu\n0.216485 0.528468 0.437871 Eu\n0.783515 0.471532 0.562129 Eu\n0.716485 0.971532 0.562129 Eu\n0.952287 0.851530 0.273390 As\n0.047713 0.148470 0.726610 As\n0.547713 0.351530 0.273390 As\n0.452287 0.648470 0.726610 As\n0.510239 0.719025 0.479972 S\n0.586329 0.102445 0.255657 S\n0.489761 0.280975 0.520028 S\n0.802538 0.075329 0.822024 S\n0.697462 0.575329 0.822024 S\n0.010239 0.780975 0.520028 S\n0.302538 0.424671 0.177976 S\n0.989761 0.219025 0.479972 S\n0.086329 0.397555 0.744343 S\n0.197462 0.924671 0.177976 S\n0.413671 0.897555 0.744343 S\n0.913671 0.602445 0.255657 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Eu",
"As",
"S"
],
"chemical_system": "As-Eu-Rb-S",
"density": 3.9999942589588926,
"density_atomic": 0.03537675605871934,
"volume": 678.4115524940761,
"volume_molar": 17.02287442637273,
"formula_full": "Rb4 Eu4 As4 S12",
"formula_reduced": "RbEuAsS3",
"formula_anonymous": "ABCD3",
"energy": -146.56360261,
"energy_per_atom": -6.106816775416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.52760261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0050701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.006000Z",
"spacegroup": 14
},
{
"id": "mp-772783",
"created_at": "2022-09-04T14:46:14.061787Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.475387 0.000000 0.000000\n0.000000 8.470212 0.000000\n0.000000 0.054255 8.471932\nLi Mg Ti O\n4 6 12 32\ndirect\n0.504491 0.746841 0.997745 Li\n0.375623 0.625869 0.374342 Li\n0.875623 0.374131 0.625658 Li\n0.004491 0.253159 0.002255 Li\n0.498361 0.247045 0.504353 Mg\n0.244447 0.002428 0.252995 Mg\n0.744447 0.997572 0.747005 Mg\n0.998361 0.752955 0.495647 Mg\n0.751857 0.505417 0.246093 Mg\n0.251857 0.494583 0.753907 Mg\n0.866827 0.130898 0.366058 Ti\n0.115804 0.123442 0.640021 Ti\n0.373403 0.112465 0.887153 Ti\n0.873403 0.887535 0.112847 Ti\n0.615804 0.876558 0.359979 Ti\n0.366827 0.869102 0.633942 Ti\n0.136798 0.634561 0.117830 Ti\n0.880412 0.625439 0.871406 Ti\n0.624840 0.619356 0.623473 Ti\n0.124840 0.380644 0.376527 Ti\n0.380412 0.374561 0.128594 Ti\n0.636798 0.365439 0.882170 Ti\n0.606201 0.147287 0.858288 O\n0.110553 0.140480 0.387141 O\n0.361485 0.142009 0.106553 O\n0.145256 0.138323 0.853819 O\n0.894382 0.120254 0.611897 O\n0.646004 0.108478 0.389141 O\n0.361310 0.110680 0.636189 O\n0.888037 0.105170 0.142873 O\n0.388037 0.894830 0.857127 O\n0.861310 0.889320 0.363811 O\n0.146004 0.891522 0.610859 O\n0.394382 0.879746 0.388103 O\n0.645256 0.861677 0.146181 O\n0.861485 0.857991 0.893447 O\n0.610553 0.859520 0.612859 O\n0.106201 0.852713 0.141712 O\n0.387687 0.642201 0.627635 O\n0.888646 0.637154 0.109538 O\n0.629963 0.639680 0.395300 O\n0.862267 0.629516 0.643000 O\n0.104604 0.611534 0.890882 O\n0.355132 0.609429 0.122207 O\n0.639792 0.610174 0.857759 O\n0.120814 0.604929 0.362153 O\n0.620814 0.395071 0.637847 O\n0.139792 0.389826 0.142241 O\n0.855132 0.390571 0.877793 O\n0.604604 0.388466 0.109118 O\n0.362267 0.370484 0.357000 O\n0.129963 0.360320 0.604700 O\n0.388646 0.362846 0.890462 O\n0.887687 0.357799 0.372365 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.440139515315616,
"density_atomic": 0.0887886556290567,
"volume": 608.1858050154791,
"volume_molar": 6.782556529698387,
"formula_full": "Li4 Mg6 Ti12 O32",
"formula_reduced": "Li2Mg3Ti6O16",
"formula_anonymous": "A2B3C6D16",
"energy": -448.62289813,
"energy_per_atom": -8.307831446851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.63889813,
"band_gap": 3.288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.163000Z",
"spacegroup": 4
},
{
"id": "mp-753048",
"created_at": "2022-09-04T14:46:14.070665Z",
"structure_string": "Ti3 Sn3 O12\n1.0\n3.347236 4.594969 0.000000\n-3.347236 4.594969 0.000000\n0.000000 2.855724 6.876495\nTi Sn O\n3 3 12\ndirect\n0.676028 0.676028 0.314257 Ti\n0.654970 0.654970 0.819277 Ti\n0.994830 0.994830 0.000300 Ti\n0.336859 0.336859 0.166209 Sn\n0.332168 0.332168 0.671072 Sn\n0.998610 0.998610 0.501776 Sn\n0.633390 0.016170 0.677303 O\n0.966522 0.373429 0.339033 O\n0.093684 0.093684 0.715313 O\n0.447206 0.447206 0.366974 O\n0.770948 0.770948 0.044070 O\n0.899445 0.899445 0.288906 O\n0.571388 0.571388 0.628092 O\n0.220293 0.220293 0.974227 O\n0.373429 0.966522 0.339033 O\n0.704769 0.309292 0.988429 O\n0.016170 0.633390 0.677303 O\n0.309292 0.704769 0.988429 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 5.430199298931047,
"density_atomic": 0.08509547333743699,
"volume": 211.52711529816548,
"volume_molar": 7.076922571568344,
"formula_full": "Ti3 Sn3 O12",
"formula_reduced": "TiSnO4",
"formula_anonymous": "ABC4",
"energy": -144.77059819,
"energy_per_atom": -8.042811010555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.52659819,
"band_gap": 1.6117,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.574000Z",
"spacegroup": 8
},
{
"id": "mp-616232",
"created_at": "2022-09-04T14:46:14.075335Z",
"structure_string": "Tl4 Cr16 Bi4 O56\n1.0\n17.269487 0.000000 0.000000\n0.000000 8.403941 0.000000\n0.000000 0.253344 8.773834\nTl Cr Bi O\n4 16 4 56\ndirect\n0.624439 0.235556 0.499716 Tl\n0.875561 0.735556 0.499716 Tl\n0.375561 0.764444 0.500284 Tl\n0.124439 0.264444 0.500284 Tl\n0.052218 0.631439 0.274450 Cr\n0.316099 0.417444 0.218191 Cr\n0.447782 0.131439 0.274450 Cr\n0.440911 0.412325 0.794070 Cr\n0.704368 0.833692 0.237244 Cr\n0.940911 0.087675 0.205930 Cr\n0.559089 0.587675 0.205930 Cr\n0.795632 0.333692 0.237244 Cr\n0.683901 0.582556 0.781809 Cr\n0.295632 0.166308 0.762756 Cr\n0.816099 0.082556 0.781809 Cr\n0.204368 0.666308 0.762756 Cr\n0.059089 0.912325 0.794070 Cr\n0.947782 0.368561 0.725550 Cr\n0.183901 0.917444 0.218191 Cr\n0.552218 0.868561 0.725550 Cr\n0.623236 0.208441 0.992704 Bi\n0.123236 0.291559 0.007296 Bi\n0.376764 0.791559 0.007296 Bi\n0.876764 0.708441 0.992704 Bi\n0.707558 0.941496 0.385377 O\n0.899648 0.531483 0.770775 O\n0.537261 0.132040 0.205794 O\n0.159825 0.111593 0.209909 O\n0.294778 0.727335 0.802375 O\n0.015947 0.006371 0.656297 O\n0.207558 0.558504 0.614623 O\n0.778733 0.124241 0.618530 O\n0.854124 0.165643 0.282758 O\n0.503583 0.731267 0.136325 O\n0.665567 0.932627 0.093801 O\n0.100802 0.798269 0.192950 O\n0.417818 0.538463 0.928780 O\n0.792442 0.441496 0.385377 O\n0.334433 0.067373 0.906199 O\n0.278733 0.375759 0.381470 O\n0.917818 0.961537 0.071220 O\n0.705222 0.272665 0.197625 O\n0.996417 0.231267 0.136325 O\n0.340175 0.611593 0.209909 O\n0.165567 0.567373 0.906199 O\n0.082182 0.038463 0.928780 O\n0.984053 0.993629 0.343703 O\n0.037261 0.367960 0.794206 O\n0.515947 0.493629 0.343703 O\n0.582182 0.461537 0.071220 O\n0.600802 0.701731 0.807050 O\n0.659825 0.388407 0.790091 O\n0.354124 0.334357 0.717242 O\n0.600352 0.031483 0.770775 O\n0.221267 0.875759 0.381470 O\n0.899198 0.201731 0.807050 O\n0.399648 0.968517 0.229225 O\n0.840175 0.888407 0.790091 O\n0.205222 0.227335 0.802375 O\n0.834433 0.432627 0.093801 O\n0.100352 0.468517 0.229225 O\n0.721267 0.624241 0.618530 O\n0.951613 0.358968 0.542917 O\n0.962739 0.632040 0.205794 O\n0.254728 0.373512 0.083283 O\n0.245272 0.873512 0.083283 O\n0.548387 0.858968 0.542917 O\n0.754728 0.126488 0.916717 O\n0.484053 0.506371 0.656297 O\n0.048387 0.641032 0.457083 O\n0.003583 0.768733 0.863675 O\n0.745272 0.626488 0.916717 O\n0.496417 0.268733 0.863675 O\n0.292442 0.058504 0.614623 O\n0.145876 0.834357 0.717242 O\n0.645876 0.665643 0.282758 O\n0.462739 0.867960 0.794206 O\n0.451613 0.141032 0.457083 O\n0.399198 0.298269 0.192950 O\n0.794778 0.772665 0.197625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Tl",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O-Tl",
"density": 4.409491494960729,
"density_atomic": 0.06282581658439332,
"volume": 1273.3618812982202,
"volume_molar": 9.585455609495368,
"formula_full": "Tl4 Cr16 Bi4 O56",
"formula_reduced": "TlCr4BiO14",
"formula_anonymous": "ABC4D14",
"energy": -585.2432846400001,
"energy_per_atom": -7.315541058000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.78728464,
"band_gap": 1.782,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.119000Z",
"spacegroup": 14
},
{
"id": "mp-552674",
"created_at": "2022-09-04T14:46:14.108660Z",
"structure_string": "Zr1 Ta1 N1 O1\n1.0\n1.834794 -3.177956 0.000000\n1.834794 3.177956 0.000000\n0.000000 0.000000 4.554511\nZr Ta N O\n1 1 1 1\ndirect\n0.666667 0.333333 0.000000 Zr\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.500000 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zr",
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Ta-Zr",
"density": 9.4472404471769,
"density_atomic": 0.07531006962999158,
"volume": 53.1137472007732,
"volume_molar": 7.996461548352804,
"formula_full": "Zr1 Ta1 N1 O1",
"formula_reduced": "ZrTaNO",
"formula_anonymous": "ABCD",
"energy": -39.22790167,
"energy_per_atom": -9.8069754175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.17990167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.426000Z",
"spacegroup": 187
},
{
"id": "mp-1032960",
"created_at": "2022-09-04T14:46:14.140218Z",
"structure_string": "Ca1 Mg6 Ti1 O8\n1.0\n8.781269 -0.000000 0.000000\n0.000000 4.379982 0.000000\n0.000000 0.000000 4.379982\nCa Mg Ti O\n1 6 1 8\ndirect\n-0.000000 -0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253264 -0.000000 0.500000 Mg\n0.746736 0.000000 0.500000 Mg\n0.253264 0.500000 0.000000 Mg\n0.746736 0.500000 -0.000000 Mg\n0.500000 -0.000000 0.000000 Ti\n0.258662 -0.000000 -0.000000 O\n0.741338 0.000000 0.000000 O\n0.251298 0.500000 0.500000 O\n0.748702 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ti",
"O"
],
"chemical_system": "Ca-Mg-O-Ti",
"density": 3.5659886349382868,
"density_atomic": 0.09497691303741382,
"volume": 168.46199237594922,
"volume_molar": 6.340636442487582,
"formula_full": "Ca1 Mg6 Ti1 O8",
"formula_reduced": "CaMg6TiO8",
"formula_anonymous": "ABC6D8",
"energy": -105.44352206,
"energy_per_atom": -6.59022012875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.94752206,
"band_gap": 0.7891999999999992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8888898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.889000Z",
"spacegroup": 123
},
{
"id": "mp-1042662",
"created_at": "2022-09-04T14:46:14.026774Z",
"structure_string": "Ca8 Co8 Bi16 O56\n1.0\n14.927560 0.000000 0.000000\n0.000000 7.459672 0.000000\n0.000000 2.723065 11.122916\nCa Co Bi O\n8 8 16 56\ndirect\n0.509301 0.880278 0.792795 Ca\n0.875565 0.683259 0.985440 Ca\n0.375565 0.316741 0.514560 Ca\n0.124435 0.316741 0.014560 Ca\n0.624435 0.683259 0.485440 Ca\n0.990699 0.880278 0.292795 Ca\n0.490699 0.119722 0.207205 Ca\n0.009301 0.119722 0.707205 Ca\n0.668340 0.363228 0.088281 Co\n0.168340 0.636772 0.411719 Co\n0.331660 0.636772 0.911719 Co\n0.831660 0.363228 0.588281 Co\n0.741733 0.007944 0.268627 Co\n0.241733 0.992056 0.231373 Co\n0.258267 0.992056 0.731373 Co\n0.758267 0.007944 0.768627 Co\n0.900961 0.139095 0.018332 Bi\n0.015945 0.621188 0.694443 Bi\n0.484055 0.621188 0.194443 Bi\n0.984055 0.378812 0.305557 Bi\n0.735251 0.500760 0.789074 Bi\n0.235251 0.499240 0.710926 Bi\n0.264749 0.499240 0.210926 Bi\n0.764749 0.500760 0.289074 Bi\n0.515945 0.378812 0.805557 Bi\n0.180986 0.101463 0.460446 Bi\n0.680986 0.898537 0.039554 Bi\n0.819014 0.898537 0.539554 Bi\n0.400961 0.860905 0.481668 Bi\n0.599039 0.139095 0.518332 Bi\n0.099039 0.860905 0.981668 Bi\n0.319014 0.101463 0.960446 Bi\n0.021286 0.135043 0.910685 O\n0.521286 0.864957 0.589315 O\n0.978714 0.864957 0.089315 O\n0.478714 0.135043 0.410685 O\n0.814009 0.990990 0.917395 O\n0.314009 0.009010 0.582605 O\n0.185991 0.009010 0.082605 O\n0.685991 0.990990 0.417395 O\n0.803513 0.961605 0.140746 O\n0.303513 0.038395 0.359254 O\n0.196487 0.038395 0.859254 O\n0.696487 0.961605 0.640746 O\n0.273716 0.382303 0.918371 O\n0.773716 0.617697 0.581629 O\n0.726284 0.617697 0.081629 O\n0.226284 0.382303 0.418371 O\n0.350744 0.032427 0.145663 O\n0.850744 0.967573 0.354337 O\n0.649256 0.967573 0.854337 O\n0.149256 0.032427 0.645663 O\n0.359064 0.929176 0.842101 O\n0.432310 0.601351 0.810233 O\n0.859064 0.070824 0.657899 O\n0.140936 0.929176 0.342101 O\n0.505820 0.232176 0.663042 O\n0.005820 0.767824 0.836958 O\n0.494180 0.767824 0.336958 O\n0.994180 0.232176 0.163042 O\n0.459822 0.184681 0.953446 O\n0.959822 0.815319 0.546554 O\n0.540178 0.815319 0.046554 O\n0.040178 0.184681 0.453446 O\n0.891555 0.571678 0.199280 O\n0.391555 0.428322 0.300720 O\n0.108445 0.428322 0.800720 O\n0.608445 0.571678 0.699280 O\n0.761854 0.265704 0.212514 O\n0.261854 0.734296 0.287486 O\n0.238146 0.734296 0.787486 O\n0.738146 0.265704 0.712514 O\n0.670011 0.399340 0.440752 O\n0.170011 0.600660 0.059248 O\n0.329989 0.600660 0.559248 O\n0.829989 0.399340 0.940752 O\n0.702608 0.753431 0.298244 O\n0.202608 0.246569 0.201756 O\n0.297392 0.246569 0.701756 O\n0.797392 0.753431 0.798244 O\n0.867382 0.383169 0.424418 O\n0.367382 0.616831 0.075582 O\n0.132618 0.616831 0.575581 O\n0.632618 0.383169 0.924419 O\n0.067690 0.601351 0.310233 O\n0.567690 0.398649 0.189767 O\n0.932310 0.398649 0.689767 O\n0.640936 0.070824 0.157899 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Co-O",
"density": 6.745905892196956,
"density_atomic": 0.07104858895934213,
"volume": 1238.5889894359252,
"volume_molar": 8.476087770646926,
"formula_full": "Ca8 Co8 Bi16 O56",
"formula_reduced": "CaCoBi2O7",
"formula_anonymous": "ABC2D7",
"energy": -557.03807436,
"energy_per_atom": -6.329978117727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.46207436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9969594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.259000Z",
"spacegroup": 14
},
{
"id": "mp-1094183",
"created_at": "2022-09-04T14:46:14.032772Z",
"structure_string": "Hf1 Mg1\n1.0\n0.000000 3.280508 3.280508\n3.280508 0.000000 3.280508\n3.280508 3.280508 0.000000\nHf Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 4.769282428137999,
"density_atomic": 0.028325442063529258,
"volume": 70.60790068216173,
"volume_molar": 21.2605358338039,
"formula_full": "Hf1 Mg1",
"formula_reduced": "HfMg",
"formula_anonymous": "AB",
"energy": -7.2205686,
"energy_per_atom": -3.6102843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.2205686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.320299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.290000Z",
"spacegroup": 216
},
{
"id": "mp-1197067",
"created_at": "2022-09-04T14:46:14.034814Z",
"structure_string": "H56 C16 S8 N8 O8\n1.0\n6.399841 0.000000 0.000000\n0.000000 10.362722 0.000000\n0.000000 0.000000 18.499724\nH C S N O\n56 16 8 8 8\ndirect\n0.770388 0.992478 0.462174 H\n0.270388 0.507522 0.537826 H\n0.229612 0.492478 0.037826 H\n0.729612 0.007522 0.962174 H\n0.229612 0.007522 0.537826 H\n0.729612 0.492478 0.462174 H\n0.770388 0.507522 0.962174 H\n0.270388 0.992478 0.037826 H\n0.491460 0.184939 0.276200 H\n0.991460 0.315061 0.723800 H\n0.508540 0.684939 0.223800 H\n0.008540 0.815061 0.776200 H\n0.508540 0.815061 0.723800 H\n0.008540 0.684939 0.276200 H\n0.491460 0.315061 0.776200 H\n0.991460 0.184939 0.223800 H\n0.394098 0.893127 0.405147 H\n0.894098 0.606873 0.594853 H\n0.605902 0.393127 0.094853 H\n0.105902 0.106873 0.905147 H\n0.605902 0.106873 0.594853 H\n0.105902 0.393127 0.405147 H\n0.394098 0.606873 0.905147 H\n0.894098 0.893127 0.094853 H\n0.900700 0.006839 0.375428 H\n0.400700 0.493161 0.624572 H\n0.099300 0.506839 0.124572 H\n0.599300 0.993161 0.875428 H\n0.099300 0.993161 0.624572 H\n0.599300 0.506839 0.375428 H\n0.900700 0.493161 0.875428 H\n0.400700 0.006839 0.124572 H\n0.311315 0.960324 0.320038 H\n0.811315 0.539676 0.679962 H\n0.688685 0.460324 0.179962 H\n0.188685 0.039676 0.820038 H\n0.688685 0.039676 0.679962 H\n0.188685 0.460324 0.320038 H\n0.311315 0.539676 0.820038 H\n0.811315 0.960324 0.179962 H\n0.869525 0.147145 0.432410 H\n0.369525 0.352855 0.567590 H\n0.130475 0.647145 0.067590 H\n0.630475 0.852855 0.932410 H\n0.130475 0.852855 0.567590 H\n0.630475 0.647145 0.432410 H\n0.869525 0.352855 0.932410 H\n0.369525 0.147145 0.067590 H\n0.560425 0.879454 0.326369 H\n0.060425 0.620546 0.673631 H\n0.439575 0.379454 0.173631 H\n0.939575 0.120546 0.826369 H\n0.439575 0.120546 0.673631 H\n0.939575 0.379454 0.326369 H\n0.560425 0.620546 0.826369 H\n0.060425 0.879454 0.173631 H\n0.445763 0.939160 0.354998 C\n0.945763 0.560840 0.645002 C\n0.554237 0.439160 0.145002 C\n0.054237 0.060840 0.854998 C\n0.554237 0.060840 0.645002 C\n0.054237 0.439160 0.354998 C\n0.445763 0.560840 0.854998 C\n0.945763 0.939160 0.145002 C\n0.802024 0.054672 0.415505 C\n0.302024 0.445328 0.584495 C\n0.197976 0.554672 0.084495 C\n0.697976 0.945328 0.915505 C\n0.197976 0.945328 0.584495 C\n0.697976 0.554672 0.415505 C\n0.802024 0.445328 0.915505 C\n0.302024 0.054672 0.084495 C\n0.558500 0.093842 0.375396 S\n0.058500 0.406158 0.624604 S\n0.441500 0.593842 0.124604 S\n0.941500 0.906158 0.875396 S\n0.441500 0.906158 0.624604 S\n0.941500 0.593842 0.375396 S\n0.558500 0.406158 0.875396 S\n0.058500 0.093842 0.124604 S\n0.622821 0.166670 0.306650 N\n0.122821 0.333330 0.693350 N\n0.377179 0.666670 0.193350 N\n0.877179 0.833330 0.806650 N\n0.377179 0.833330 0.693350 N\n0.877179 0.666670 0.306650 N\n0.622821 0.333330 0.806650 N\n0.122821 0.166670 0.193350 N\n0.421764 0.151893 0.430106 O\n0.921764 0.348107 0.569894 O\n0.578236 0.651893 0.069894 O\n0.078236 0.848107 0.930106 O\n0.578236 0.848107 0.569894 O\n0.078236 0.651893 0.430106 O\n0.421764 0.348107 0.930106 O\n0.921764 0.151893 0.069894 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.0085668998155364,
"density_atomic": 0.07824614534618338,
"volume": 1226.897498595854,
"volume_molar": 7.696405661079307,
"formula_full": "H56 C16 S8 N8 O8",
"formula_reduced": "H7C2SNO",
"formula_anonymous": "ABCD2E7",
"energy": -503.8514270300001,
"energy_per_atom": -5.248452364895834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.46742703000007,
"band_gap": 4.5829,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.526000Z",
"spacegroup": 61
}
]
}