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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=48",
"results": [
{
"id": "mp-1279659",
"created_at": "2022-09-04T14:43:35.752055Z",
"structure_string": "Li4 Co4 C8 O24\n1.0\n2.350396 1.042691 -3.835884\n11.782547 3.212373 7.696832\n2.345640 -5.270773 -0.004183\nLi Co C O\n4 4 8 24\ndirect\n0.999540 0.999895 0.999464 Li\n0.497693 0.250496 0.250961 Li\n0.999965 0.499985 0.500435 Li\n0.502952 0.749550 0.749023 Li\n0.002458 0.749789 0.249786 Co\n0.498876 0.000019 0.500444 Co\n0.998505 0.250312 0.749847 Co\n0.500302 0.499830 0.999303 Co\n0.499265 0.373611 0.643390 C\n0.007616 0.623393 0.893199 C\n0.501038 0.873680 0.142442 C\n0.998641 0.123673 0.392721 C\n0.499453 0.126709 0.857972 C\n0.994034 0.376543 0.106778 C\n0.500337 0.625952 0.355794 C\n0.999624 0.876441 0.607987 C\n0.777368 0.129727 0.865654 O\n0.270373 0.377875 0.124404 O\n0.778035 0.629331 0.361168 O\n0.277613 0.879575 0.616009 O\n0.126410 0.194814 0.458768 O\n0.629972 0.443870 0.710638 O\n0.137662 0.693654 0.961578 O\n0.628390 0.944948 0.208209 O\n0.655124 0.305990 0.572427 O\n0.159638 0.552760 0.831320 O\n0.657953 0.805209 0.076759 O\n0.156221 0.055451 0.326721 O\n0.342228 0.194970 0.924333 O\n0.842367 0.447271 0.167524 O\n0.343435 0.693565 0.426461 O\n0.842813 0.944807 0.674684 O\n0.863651 0.306341 0.038417 O\n0.370606 0.555423 0.288872 O\n0.871881 0.805367 0.541667 O\n0.371317 0.055675 0.791840 O\n0.221284 0.370640 0.639085 O\n0.731341 0.621766 0.875647 O\n0.223031 0.870544 0.134163 O\n0.720989 0.120549 0.384107 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 3.2380243534031914,
"density_atomic": 0.10489875288734585,
"volume": 381.32007196460467,
"volume_molar": 5.740907869960448,
"formula_full": "Li4 Co4 C8 O24",
"formula_reduced": "LiCo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -299.09440934,
"energy_per_atom": -7.477360233500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.05440934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0904464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.383000Z",
"spacegroup": 2
},
{
"id": "mp-1352913",
"created_at": "2022-09-04T14:43:35.687671Z",
"structure_string": "Ni6 As8 O32\n1.0\n5.033043 0.000000 0.000000\n0.000000 9.386642 0.000000\n0.000000 6.137275 14.163600\nNi As O\n6 8 32\ndirect\n0.501358 0.187811 0.624645 Ni\n0.498642 0.812189 0.375355 Ni\n0.001358 0.812189 0.875355 Ni\n0.998642 0.187811 0.124645 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.019942 0.048468 0.348474 As\n0.491858 0.435368 0.402370 As\n0.991858 0.564632 0.097630 As\n0.008142 0.435368 0.902370 As\n0.980058 0.951532 0.651526 As\n0.508142 0.564632 0.597630 As\n0.480058 0.048468 0.848474 As\n0.519942 0.951532 0.151526 As\n0.442705 0.798440 0.254357 O\n0.907794 0.738208 0.010376 O\n0.426011 0.433883 0.293426 O\n0.373122 0.118422 0.149061 O\n0.573989 0.566117 0.706574 O\n0.057295 0.798440 0.754357 O\n0.926011 0.566117 0.206574 O\n0.678350 0.495736 0.898759 O\n0.571201 0.099740 0.941637 O\n0.557295 0.201560 0.745643 O\n0.126878 0.118422 0.649061 O\n0.321650 0.504264 0.101241 O\n0.301094 0.577752 0.422100 O\n0.428799 0.900260 0.058363 O\n0.641295 0.986683 0.645683 O\n0.141295 0.013317 0.854317 O\n0.801093 0.422248 0.077900 O\n0.073989 0.433883 0.793426 O\n0.071201 0.900260 0.558363 O\n0.178350 0.504264 0.601241 O\n0.858705 0.986683 0.145683 O\n0.358705 0.013317 0.354317 O\n0.092206 0.261792 0.989624 O\n0.407794 0.261792 0.489624 O\n0.698906 0.422248 0.577900 O\n0.942705 0.201560 0.245643 O\n0.626878 0.881578 0.850939 O\n0.928799 0.099740 0.441637 O\n0.592206 0.738208 0.510376 O\n0.821650 0.495736 0.398759 O\n0.198906 0.577752 0.922100 O\n0.873122 0.881578 0.350939 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 3.6318794945472375,
"density_atomic": 0.06874534300086349,
"volume": 669.1362351544628,
"volume_molar": 8.760070860253556,
"formula_full": "Ni6 As8 O32",
"formula_reduced": "Ni3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -278.40783659,
"energy_per_atom": -6.052344273695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.17783659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.346000Z",
"spacegroup": 14
},
{
"id": "mp-19475",
"created_at": "2022-09-04T14:43:35.699100Z",
"structure_string": "La4 Co4 B20 O40\n1.0\n7.677063 0.000000 0.000000\n0.000000 8.890295 0.000000\n0.000000 8.478735 9.551195\nLa Co B O\n4 4 20 40\ndirect\n0.314561 0.943686 0.736643 La\n0.814561 0.056314 0.763357 La\n0.685439 0.056314 0.263357 La\n0.185439 0.943686 0.236643 La\n0.090260 0.475842 0.624960 Co\n0.590260 0.524158 0.875040 Co\n0.909740 0.524158 0.375040 Co\n0.409740 0.475842 0.124960 Co\n0.183389 0.508080 0.917027 B\n0.683389 0.491920 0.582973 B\n0.816611 0.491920 0.082973 B\n0.316611 0.508080 0.417027 B\n0.906574 0.842260 0.505929 B\n0.406574 0.157740 0.994071 B\n0.093426 0.157740 0.494071 B\n0.593426 0.842260 0.005929 B\n0.964578 0.266864 0.948398 B\n0.464578 0.733136 0.551602 B\n0.035422 0.733136 0.051602 B\n0.535422 0.266864 0.448398 B\n0.173469 0.096394 0.890313 B\n0.673469 0.903606 0.609687 B\n0.826531 0.903606 0.109687 B\n0.326531 0.096394 0.390313 B\n0.918486 0.641278 0.766152 B\n0.418486 0.358722 0.733848 B\n0.081514 0.358722 0.233848 B\n0.581514 0.641278 0.266152 B\n0.039640 0.116042 0.612319 O\n0.539640 0.883958 0.887681 O\n0.960360 0.883958 0.387681 O\n0.460360 0.116042 0.112319 O\n0.844454 0.442193 0.564329 O\n0.344454 0.557807 0.935671 O\n0.155546 0.557807 0.435671 O\n0.655546 0.442193 0.064329 O\n0.124167 0.315004 0.992257 O\n0.624167 0.684996 0.507743 O\n0.875833 0.684996 0.007743 O\n0.375833 0.315004 0.492257 O\n0.280368 0.031834 0.008970 O\n0.780368 0.968166 0.491030 O\n0.719632 0.968166 0.991030 O\n0.219632 0.031834 0.508970 O\n0.109689 0.917094 0.914509 O\n0.609689 0.082906 0.585491 O\n0.890311 0.082906 0.085491 O\n0.390311 0.917094 0.414509 O\n0.021667 0.227051 0.856998 O\n0.521667 0.772949 0.643002 O\n0.978333 0.772949 0.143002 O\n0.478333 0.227051 0.356998 O\n0.846651 0.438392 0.871355 O\n0.346651 0.561608 0.628645 O\n0.153349 0.561608 0.128645 O\n0.653349 0.438392 0.371355 O\n0.081443 0.670344 0.812874 O\n0.581443 0.329656 0.687126 O\n0.918557 0.329656 0.187126 O\n0.418557 0.670344 0.312874 O\n0.965349 0.677668 0.636917 O\n0.465349 0.322332 0.863083 O\n0.034651 0.322332 0.363083 O\n0.534651 0.677668 0.136917 O\n0.779764 0.780356 0.741038 O\n0.279764 0.219644 0.758962 O\n0.220236 0.219644 0.258962 O\n0.720236 0.780356 0.241038 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"La",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-La-O",
"density": 4.196805925623112,
"density_atomic": 0.10431335752651277,
"volume": 651.8819987432271,
"volume_molar": 5.773125228443908,
"formula_full": "La4 Co4 B20 O40",
"formula_reduced": "LaCo(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -575.96332405,
"energy_per_atom": -8.470048883088236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.93132405,
"band_gap": 3.1157000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.971000Z",
"spacegroup": 14
},
{
"id": "mp-1213360",
"created_at": "2022-09-04T14:43:35.713546Z",
"structure_string": "Cs2 Sr2 Ta12 Cl36\n1.0\n4.771723 -8.264867 0.000000\n4.771723 8.264867 0.000000\n0.000000 0.000000 17.761785\nCs Sr Ta Cl\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.842956 0.036314 0.567487 Ta\n0.157044 0.963686 0.432513 Ta\n0.963686 0.806642 0.567487 Ta\n0.842956 0.806642 0.932513 Ta\n0.036314 0.193358 0.432513 Ta\n0.157044 0.193358 0.067487 Ta\n0.193358 0.157044 0.567487 Ta\n0.963686 0.157044 0.932513 Ta\n0.806642 0.842956 0.432513 Ta\n0.036314 0.842956 0.067487 Ta\n0.193358 0.036314 0.932513 Ta\n0.806642 0.963686 0.067487 Ta\n0.641435 0.071327 0.653916 Cl\n0.358565 0.928673 0.346084 Cl\n0.928673 0.570108 0.653916 Cl\n0.641435 0.570108 0.846084 Cl\n0.071327 0.429892 0.346084 Cl\n0.358565 0.429892 0.153916 Cl\n0.429892 0.358565 0.653916 Cl\n0.928673 0.358565 0.846084 Cl\n0.570108 0.641435 0.346084 Cl\n0.071327 0.641435 0.153916 Cl\n0.429892 0.071327 0.846084 Cl\n0.570108 0.928673 0.153916 Cl\n0.042068 0.226399 0.657484 Cl\n0.957932 0.773601 0.342516 Cl\n0.773601 0.815669 0.657484 Cl\n0.042068 0.815669 0.842516 Cl\n0.226399 0.184331 0.342516 Cl\n0.957932 0.184331 0.157484 Cl\n0.184331 0.957932 0.657484 Cl\n0.773601 0.957932 0.842516 Cl\n0.815669 0.042068 0.342516 Cl\n0.226399 0.042068 0.157484 Cl\n0.184331 0.226399 0.842516 Cl\n0.815669 0.773601 0.157484 Cl\n0.269658 0.409008 0.499537 Cl\n0.730342 0.590992 0.500463 Cl\n0.590992 0.860650 0.499537 Cl\n0.269658 0.860650 0.000463 Cl\n0.409008 0.139350 0.500463 Cl\n0.730342 0.139350 0.999537 Cl\n0.139350 0.730342 0.499537 Cl\n0.590992 0.730342 0.000463 Cl\n0.860650 0.269658 0.500463 Cl\n0.409008 0.269658 0.999537 Cl\n0.139350 0.409008 0.000463 Cl\n0.860650 0.590992 0.999537 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Sr",
"Ta",
"Cl"
],
"chemical_system": "Cl-Cs-Sr-Ta",
"density": 4.609242698283424,
"density_atomic": 0.037117237447375204,
"volume": 1400.9663319832348,
"volume_molar": 16.224647021584477,
"formula_full": "Cs2 Sr2 Ta12 Cl36",
"formula_reduced": "CsSrTa6Cl18",
"formula_anonymous": "ABC6D18",
"energy": -313.57744615,
"energy_per_atom": -6.030335502884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.47344615,
"band_gap": 0.1436000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1515099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.941000Z",
"spacegroup": 163
},
{
"id": "mp-1103028",
"created_at": "2022-09-04T14:43:35.779039Z",
"structure_string": "Ba8 Pd4\n1.0\n5.302184 0.000000 0.000000\n0.000000 8.448506 0.000000\n0.000000 0.000000 10.491730\nBa Pd\n8 4\ndirect\n0.250000 0.860485 0.413700 Ba\n0.250000 0.360485 0.086300 Ba\n0.750000 0.139515 0.586300 Ba\n0.750000 0.639515 0.913700 Ba\n0.250000 0.997276 0.843935 Ba\n0.250000 0.497276 0.656065 Ba\n0.750000 0.002724 0.156065 Ba\n0.750000 0.502724 0.343935 Ba\n0.250000 0.258620 0.412513 Pd\n0.250000 0.758620 0.087487 Pd\n0.750000 0.741380 0.587487 Pd\n0.750000 0.241380 0.912513 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Pd"
],
"chemical_system": "Ba-Pd",
"density": 5.385630949666886,
"density_atomic": 0.02553285792642476,
"volume": 469.98264097889415,
"volume_molar": 23.585846822762036,
"formula_full": "Ba8 Pd4",
"formula_reduced": "Ba2Pd",
"formula_anonymous": "AB2",
"energy": -40.44121592,
"energy_per_atom": -3.3701013266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.44121592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.286000Z",
"spacegroup": 62
},
{
"id": "mp-760251",
"created_at": "2022-09-04T14:43:35.789796Z",
"structure_string": "Na4 Cu2 P4 O14\n1.0\n2.580140 8.447714 0.000000\n-2.580140 8.447714 0.000000\n0.000000 3.796313 8.167359\nNa Cu P O\n4 2 4 14\ndirect\n0.830939 0.554892 0.432384 Na\n0.554892 0.830939 0.932384 Na\n0.445108 0.169061 0.067616 Na\n0.169061 0.445108 0.567616 Na\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.946553 0.237367 0.187906 P\n0.237367 0.946553 0.687906 P\n0.762633 0.053447 0.312094 P\n0.053447 0.762633 0.812094 P\n0.213944 0.118505 0.122281 O\n0.118505 0.213944 0.622281 O\n0.754471 0.427864 0.057193 O\n0.803595 0.379419 0.340239 O\n0.427864 0.754471 0.557193 O\n0.379419 0.803595 0.840239 O\n0.015213 0.984787 0.250000 O\n0.984787 0.015213 0.750000 O\n0.620581 0.196405 0.159761 O\n0.572136 0.245529 0.442807 O\n0.196405 0.620581 0.659761 O\n0.245529 0.572136 0.942807 O\n0.881495 0.786056 0.377719 O\n0.786056 0.881495 0.877719 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 2.6441758779169806,
"density_atomic": 0.06740888234161538,
"volume": 356.03616565503296,
"volume_molar": 8.93374960510536,
"formula_full": "Na4 Cu2 P4 O14",
"formula_reduced": "Na2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -160.8901936,
"energy_per_atom": -6.7037580666666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.2721936,
"band_gap": 0.3074999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.364000Z",
"spacegroup": 15
},
{
"id": "mp-1079756",
"created_at": "2022-09-04T14:43:35.795314Z",
"structure_string": "Pr3 Mg3 Ag3\n1.0\n3.921600 -6.792411 0.000000\n3.921600 6.792411 0.000000\n0.000000 0.000000 4.333460\nPr Mg Ag\n3 3 3\ndirect\n0.414366 0.414366 0.500000 Pr\n0.585634 0.000000 0.500000 Pr\n0.000000 0.585634 0.500000 Pr\n0.758539 0.758539 0.000000 Mg\n0.241461 0.000000 0.000000 Mg\n0.000000 0.241461 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Pr",
"density": 5.892635255411565,
"density_atomic": 0.03898436558369835,
"volume": 230.861779209341,
"volume_molar": 15.447579227807699,
"formula_full": "Pr3 Mg3 Ag3",
"formula_reduced": "PrMgAg",
"formula_anonymous": "ABC",
"energy": -29.96449882,
"energy_per_atom": -3.3293887577777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.96449882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1729331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.157000Z",
"spacegroup": 189
},
{
"id": "mp-1183053",
"created_at": "2022-09-04T14:43:54.994972Z",
"structure_string": "Ac1 Ga1 O3\n1.0\n3.977450 0.000000 0.000000\n0.000000 3.977450 0.000000\n0.000000 0.000000 3.977450\nAc Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ac",
"Ga",
"O"
],
"chemical_system": "Ac-Ga-O",
"density": 9.097098637430856,
"density_atomic": 0.07946132776450215,
"volume": 62.923690563268636,
"volume_molar": 7.578706434213749,
"formula_full": "Ac1 Ga1 O3",
"formula_reduced": "AcGaO3",
"formula_anonymous": "ABC3",
"energy": -37.30941713,
"energy_per_atom": -7.461883426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.24841713,
"band_gap": 2.895900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.233000Z",
"spacegroup": 221
},
{
"id": "mp-8130",
"created_at": "2022-09-04T14:43:35.819993Z",
"structure_string": "Ca4 Ge4 O12\n1.0\n5.331810 0.000000 0.000000\n0.000000 5.374453 0.000000\n0.000000 0.000000 7.552712\nCa Ge O\n4 4 12\ndirect\n0.991651 0.039878 0.250000 Ca\n0.491651 0.460122 0.750000 Ca\n0.508349 0.539878 0.250000 Ca\n0.008349 0.960122 0.750000 Ca\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.500000 Ge\n0.710439 0.287870 0.461592 O\n0.210439 0.212130 0.538408 O\n0.789561 0.787870 0.038408 O\n0.289561 0.712130 0.961592 O\n0.289561 0.712130 0.538408 O\n0.789561 0.787870 0.461592 O\n0.210439 0.212130 0.961592 O\n0.710439 0.287870 0.038408 O\n0.073741 0.483987 0.250000 O\n0.573740 0.016013 0.750000 O\n0.426260 0.983987 0.250000 O\n0.926260 0.516013 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O",
"density": 4.932384058856298,
"density_atomic": 0.09240982270324226,
"volume": 216.4272088717933,
"volume_molar": 6.5167755805993,
"formula_full": "Ca4 Ge4 O12",
"formula_reduced": "CaGeO3",
"formula_anonymous": "ABC3",
"energy": -138.74216379,
"energy_per_atom": -6.9371081895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.49816379,
"band_gap": 2.0287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.150000Z",
"spacegroup": 62
},
{
"id": "mp-974420",
"created_at": "2022-09-04T14:43:35.854818Z",
"structure_string": "Re3 Mo1\n1.0\n-1.976156 1.976156 3.928233\n1.976156 -1.976156 3.928233\n1.976156 1.976156 -3.928233\nRe Mo\n3 1\ndirect\n0.750000 0.250000 0.500000 Re\n0.250000 0.750000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"Mo"
],
"chemical_system": "Mo-Re",
"density": 17.713302584791357,
"density_atomic": 0.0651868971887717,
"volume": 61.3620247703551,
"volume_molar": 9.238268762142127,
"formula_full": "Re3 Mo1",
"formula_reduced": "Re3Mo",
"formula_anonymous": "AB3",
"energy": -47.69050465,
"energy_per_atom": -11.9226261625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.69050465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.247000Z",
"spacegroup": 139
},
{
"id": "mp-1094389",
"created_at": "2022-09-04T14:43:36.432194Z",
"structure_string": "Y8 Mg4\n1.0\n12.804092 0.000000 0.000000\n0.000000 5.237230 0.000000\n0.000000 0.000000 5.235766\nY Mg\n8 4\ndirect\n0.156260 0.246584 0.750000 Y\n0.343740 0.746584 0.750000 Y\n0.156260 0.753416 0.250000 Y\n0.343740 0.253416 0.250000 Y\n0.656260 0.746584 0.750000 Y\n0.843740 0.246584 0.750000 Y\n0.656260 0.253416 0.250000 Y\n0.843740 0.753416 0.250000 Y\n0.000000 0.740675 0.750000 Mg\n0.000000 0.259325 0.250000 Mg\n0.500000 0.240675 0.750000 Mg\n0.500000 0.759325 0.250000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.82367195871659,
"density_atomic": 0.03417831000122268,
"volume": 351.09986419956743,
"volume_molar": 17.619773358555666,
"formula_full": "Y8 Mg4",
"formula_reduced": "Y2Mg",
"formula_anonymous": "AB2",
"energy": -58.78837012,
"energy_per_atom": -4.899030843333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.78837012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5874093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.180000Z",
"spacegroup": 63
},
{
"id": "mp-556697",
"created_at": "2022-09-04T14:43:24.087660Z",
"structure_string": "Ca2 Ta4 Bi4 O18\n1.0\n2.747021 -12.677473 0.000000\n2.747021 12.677473 0.000000\n0.000000 0.000000 5.556362\nCa Ta Bi O\n2 4 4 18\ndirect\n0.755430 0.755430 0.499305 Ca\n0.244570 0.244570 0.999305 Ca\n0.828999 0.666798 0.034308 Ta\n0.171001 0.333202 0.534308 Ta\n0.333202 0.171001 0.534308 Ta\n0.666798 0.828999 0.034308 Ta\n0.018587 0.417050 0.957211 Bi\n0.417050 0.018587 0.957211 Bi\n0.582950 0.981413 0.457211 Bi\n0.981413 0.582950 0.457211 Bi\n0.678703 0.985815 0.051827 O\n0.538754 0.366927 0.844691 O\n0.672242 0.672242 0.072734 O\n0.327758 0.327758 0.572734 O\n0.366927 0.538754 0.844691 O\n0.263275 0.762347 0.232925 O\n0.014185 0.321297 0.551827 O\n0.974828 0.097165 0.267967 O\n0.097165 0.974828 0.267967 O\n0.633073 0.461246 0.344691 O\n0.321297 0.014185 0.551827 O\n0.025172 0.902835 0.767967 O\n0.736725 0.237653 0.732925 O\n0.461246 0.633073 0.344691 O\n0.237653 0.736725 0.732925 O\n0.902835 0.025172 0.767967 O\n0.985815 0.678703 0.051827 O\n0.762347 0.263275 0.232925 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Ta",
"density": 8.27197112219368,
"density_atomic": 0.07235071534593757,
"volume": 387.0037755137715,
"volume_molar": 8.323540038554905,
"formula_full": "Ca2 Ta4 Bi4 O18",
"formula_reduced": "CaTa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -235.85851723000005,
"energy_per_atom": -8.423518472500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.49251723,
"band_gap": 2.9633000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.052000Z",
"spacegroup": 36
}
]
}