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=-band_gap&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12187",
"results": [
{
"id": "mp-1185208",
"created_at": "2022-09-04T14:47:22.527128Z",
"structure_string": "Li6 Lu2\n1.0\n3.208090 -5.556574 0.000000\n3.208090 5.556574 0.000000\n0.000000 0.000000 5.003580\nLi Lu\n6 2\ndirect\n0.847001 0.152999 0.750000 Li\n0.305999 0.152999 0.750000 Li\n0.847001 0.694001 0.750000 Li\n0.152999 0.847001 0.250000 Li\n0.694001 0.847001 0.250000 Li\n0.152999 0.305999 0.250000 Li\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Lu"
],
"chemical_system": "Li-Lu",
"density": 3.645063596267896,
"density_atomic": 0.0448461843065793,
"volume": 178.38752892130302,
"volume_molar": 13.428435112408222,
"formula_full": "Li6 Lu2",
"formula_reduced": "Li3Lu",
"formula_anonymous": "AB3",
"energy": -18.79785288,
"energy_per_atom": -2.34973161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.79785288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.404000Z",
"spacegroup": 194
},
{
"id": "mp-849449",
"created_at": "2022-09-04T14:47:04.268775Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.494564 0.086633 -4.979167\n0.101685 5.544476 0.004999\n4.516973 0.095015 5.000091\nMn O F\n8 13 3\ndirect\n0.375048 0.358563 0.139775 Mn\n0.113138 0.636447 0.373880 Mn\n0.880473 0.169076 0.131951 Mn\n0.373357 0.150051 0.620071 Mn\n0.139492 0.859449 0.874745 Mn\n0.638353 0.852110 0.372015 Mn\n0.625611 0.654186 0.875197 Mn\n0.872835 0.354575 0.629961 Mn\n0.159373 0.115575 0.080003 O\n0.168641 0.609309 0.093914 O\n0.324632 0.389247 0.405291 O\n0.574744 0.613059 0.156600 O\n0.076519 0.607089 0.654723 O\n0.092752 0.109161 0.669529 O\n0.596096 0.113825 0.171449 O\n0.404878 0.886009 0.820426 O\n0.655278 0.105613 0.573303 O\n0.907502 0.885473 0.323290 O\n0.921422 0.393909 0.352792 O\n0.669220 0.610190 0.591007 O\n0.820750 0.387143 0.903992 O\n0.342337 0.867093 0.407726 F\n0.409684 0.379929 0.858350 F\n0.857867 0.892922 0.920007 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.694188545429796,
"density_atomic": 0.09630453749787138,
"volume": 249.2094414609537,
"volume_molar": 6.253226396661847,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.12963063,
"energy_per_atom": -7.922067942916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.46863063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0012313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.991000Z",
"spacegroup": 1
},
{
"id": "mp-1094069",
"created_at": "2022-09-04T14:47:04.279334Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n-2.030984 2.030984 10.470940\n2.030984 -2.030984 10.470940\n2.030984 2.030984 -10.470940\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.578483 0.578483 0.000000 Sr\n0.421517 0.421517 0.000000 Sr\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.855444 0.855444 0.000000 S\n0.144556 0.144556 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"Cu",
"S",
"O"
],
"chemical_system": "Cd-Cu-O-S-Sr",
"density": 5.379901094949108,
"density_atomic": 0.052093536662002754,
"volume": 172.76615443475234,
"volume_molar": 11.560245561888634,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -40.553692600000005,
"energy_per_atom": -4.505965844444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.1736926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.319000Z",
"spacegroup": 139
},
{
"id": "mp-1210821",
"created_at": "2022-09-04T14:47:04.282122Z",
"structure_string": "Na4 Ni2 S4 O28\n1.0\n-5.455636 0.000000 1.448795\n-0.136250 0.000000 -8.228003\n0.000000 -11.395406 0.000000\nNa Ni S O\n4 2 4 28\ndirect\n0.845202 0.638064 0.159677 Na\n0.154798 0.361936 0.840323 Na\n0.154798 0.861936 0.659677 Na\n0.845202 0.138064 0.340323 Na\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.771792 0.590286 0.862602 S\n0.228208 0.409714 0.137398 S\n0.228208 0.909714 0.362602 S\n0.771792 0.090286 0.637398 S\n0.857512 0.730424 0.951264 O\n0.142488 0.269576 0.048736 O\n0.142488 0.769576 0.451264 O\n0.857512 0.230424 0.548736 O\n0.945633 0.612310 0.763449 O\n0.054367 0.387690 0.236551 O\n0.054367 0.887690 0.263449 O\n0.945633 0.112310 0.736551 O\n0.768644 0.933786 0.573523 O\n0.231356 0.066214 0.426477 O\n0.231356 0.566214 0.073523 O\n0.768644 0.433786 0.926477 O\n0.406511 0.632043 0.609082 O\n0.593489 0.367957 0.390918 O\n0.593489 0.867957 0.109082 O\n0.406511 0.132043 0.890918 O\n0.524420 0.595055 0.821098 O\n0.475580 0.404945 0.178902 O\n0.475580 0.904945 0.321098 O\n0.524420 0.095055 0.678902 O\n0.798968 0.999234 0.938257 O\n0.201032 0.000766 0.061743 O\n0.201032 0.500766 0.438257 O\n0.798968 0.499234 0.561743 O\n0.316608 0.871114 0.888250 O\n0.683392 0.128886 0.111750 O\n0.683392 0.628886 0.388250 O\n0.316608 0.371114 0.611750 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ni",
"S",
"O"
],
"chemical_system": "Na-Ni-O-S",
"density": 2.539038520015216,
"density_atomic": 0.07396194994327812,
"volume": 513.7776928426365,
"volume_molar": 8.142214699069477,
"formula_full": "Na4 Ni2 S4 O28",
"formula_reduced": "Na2Ni(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -204.60221456,
"energy_per_atom": -5.384268804210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.28421456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9958736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.206000Z",
"spacegroup": 14
},
{
"id": "mp-727205",
"created_at": "2022-09-04T14:47:04.285562Z",
"structure_string": "Ca6 Si6 O19\n1.0\n-7.080562 0.000000 0.000000\n0.052388 7.432292 0.000000\n-0.000855 -1.846536 -8.694255\nCa Si O\n6 6 19\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.838380 0.843154 0.868482 Ca\n0.161620 0.156846 0.131518 Ca\n0.836128 0.344111 0.869024 Ca\n0.163872 0.655889 0.130976 Ca\n0.264829 0.785391 0.791481 Si\n0.735171 0.214609 0.208519 Si\n0.267448 0.363557 0.787562 Si\n0.732552 0.636443 0.212438 Si\n0.552661 0.048800 0.681313 Si\n0.447339 0.951200 0.318687 Si\n0.500000 0.000000 0.500000 O\n0.338800 0.577044 0.795672 O\n0.661200 0.422956 0.204328 O\n0.120365 0.290347 0.648190 O\n0.879635 0.709653 0.351810 O\n0.112363 0.788015 0.655409 O\n0.887637 0.211985 0.344591 O\n0.466227 0.894165 0.770581 O\n0.533773 0.105835 0.229419 O\n0.471727 0.250571 0.768196 O\n0.528273 0.749429 0.231804 O\n0.164660 0.357850 0.951631 O\n0.835340 0.642150 0.048369 O\n0.166964 0.869430 0.957179 O\n0.833036 0.130570 0.042821 O\n0.778206 0.054890 0.704885 O\n0.221794 0.945110 0.295115 O\n0.800339 0.552884 0.709597 O\n0.199661 0.447116 0.290403 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.5876005952652235,
"density_atomic": 0.0677546063173934,
"volume": 457.53346797975473,
"volume_molar": 8.888164343822696,
"formula_full": "Ca6 Si6 O19",
"formula_reduced": "Ca6Si6O19",
"formula_anonymous": "A6B6C19",
"energy": -239.53991584,
"energy_per_atom": -7.7270940593548385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.48691584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9967601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.468000Z",
"spacegroup": 2
},
{
"id": "mp-754959",
"created_at": "2022-09-04T14:47:04.309525Z",
"structure_string": "Cr2 Ag2 O8\n1.0\n2.932119 -4.229873 0.000000\n2.932119 4.229873 0.000000\n0.000000 0.000000 7.109523\nCr Ag O\n2 2 8\ndirect\n0.647344 0.352656 0.250000 Cr\n0.352656 0.647344 0.750000 Cr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.297934 0.230889 0.250000 O\n0.230889 0.297934 0.750000 O\n0.243890 0.756110 0.554742 O\n0.756110 0.243890 0.054742 O\n0.243890 0.756110 0.945258 O\n0.756110 0.243890 0.445258 O\n0.702066 0.769111 0.750000 O\n0.769111 0.702066 0.250000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-O",
"density": 4.215799025736772,
"density_atomic": 0.0680458849611246,
"volume": 176.35158991400786,
"volume_molar": 8.850117480932932,
"formula_full": "Cr2 Ag2 O8",
"formula_reduced": "CrAgO4",
"formula_anonymous": "ABC4",
"energy": -78.9235972,
"energy_per_atom": -6.576966433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.4295972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.576000Z",
"spacegroup": 63
},
{
"id": "mp-569877",
"created_at": "2022-09-04T14:47:04.310455Z",
"structure_string": "Dy4 In2 Ge4\n1.0\n7.440191 0.000000 0.000000\n0.000000 7.440191 0.000000\n0.000000 0.000000 4.181565\nDy In Ge\n4 2 4\ndirect\n0.177853 0.322147 0.500000 Dy\n0.822147 0.677853 0.500000 Dy\n0.322147 0.822147 0.500000 Dy\n0.677853 0.177853 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.121880 0.621880 0.000000 Ge\n0.878120 0.378120 0.000000 Ge\n0.378120 0.121880 0.000000 Ge\n0.621880 0.878120 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"In",
"Ge"
],
"chemical_system": "Dy-Ge-In",
"density": 8.39461311418246,
"density_atomic": 0.043200918322075066,
"volume": 231.4765608788029,
"volume_molar": 13.939844322528604,
"formula_full": "Dy4 In2 Ge4",
"formula_reduced": "Dy2InGe2",
"formula_anonymous": "AB2C2",
"energy": -49.46883653,
"energy_per_atom": -4.9468836529999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.46883653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.811000Z",
"spacegroup": 127
},
{
"id": "mp-864969",
"created_at": "2022-09-04T14:47:04.312869Z",
"structure_string": "Mg2 Pd1 Rh1\n1.0\n0.000000 3.144920 3.144920\n3.144920 0.000000 3.144920\n3.144920 3.144920 0.000000\nMg Pd Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Pd",
"Rh"
],
"chemical_system": "Mg-Pd-Rh",
"density": 6.884959871671035,
"density_atomic": 0.06429855136417122,
"volume": 62.20979967876697,
"volume_molar": 9.365904257923438,
"formula_full": "Mg2 Pd1 Rh1",
"formula_reduced": "Mg2PdRh",
"formula_anonymous": "ABC2",
"energy": -18.30701594,
"energy_per_atom": -4.576753985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30701594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.949000Z",
"spacegroup": 225
},
{
"id": "mp-1228565",
"created_at": "2022-09-04T14:47:04.315368Z",
"structure_string": "Ba3 Sr3 Np2\n1.0\n6.473710 0.000000 0.000000\n0.000000 6.473710 0.000000\n0.000000 0.000000 9.163640\nBa Sr Np\n3 3 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.250873 Sr\n0.000000 0.500000 0.749127 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.749383 Np\n0.000000 0.500000 0.250617 Np\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Np"
],
"chemical_system": "Ba-Np-Sr",
"density": 4.967461654307603,
"density_atomic": 0.020831257458590526,
"volume": 384.0382663361932,
"volume_molar": 28.909156213786563,
"formula_full": "Ba3 Sr3 Np2",
"formula_reduced": "Ba3Sr3Np2",
"formula_anonymous": "A2B3C3",
"energy": -31.40658986,
"energy_per_atom": -3.9258237325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.40658986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3223158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.238000Z",
"spacegroup": 115
},
{
"id": "mp-1217386",
"created_at": "2022-09-04T14:47:04.319121Z",
"structure_string": "Th6 Sb4 As4\n1.0\n-4.589753 4.589753 4.589753\n4.589753 -4.589753 4.589753\n4.589753 4.589753 -4.589753\nTh Sb As\n6 4 4\ndirect\n0.750000 0.390093 0.640093 Th\n0.250000 0.109907 0.859907 Th\n0.109907 0.859907 0.250000 Th\n0.390093 0.640093 0.750000 Th\n0.640093 0.750000 0.390093 Th\n0.859907 0.250000 0.109907 Th\n0.170034 0.500000 0.000000 Sb\n0.329966 0.329966 0.329966 Sb\n0.000000 0.170034 0.500000 Sb\n0.500000 0.000000 0.170034 Sb\n0.848871 0.848871 0.848871 As\n0.651129 0.500000 0.000000 As\n0.000000 0.651129 0.500000 As\n0.500000 0.000000 0.651129 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Th",
"Sb",
"As"
],
"chemical_system": "As-Sb-Th",
"density": 9.355551125538511,
"density_atomic": 0.03619929405912731,
"volume": 386.74787351191543,
"volume_molar": 16.63607237799593,
"formula_full": "Th6 Sb4 As4",
"formula_reduced": "Th3(SbAs)2",
"formula_anonymous": "A2B2C3",
"energy": -95.72749841,
"energy_per_atom": -6.837678457857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.95949841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.927000Z",
"spacegroup": 199
},
{
"id": "mp-1213466",
"created_at": "2022-09-04T14:47:04.334474Z",
"structure_string": "Er42 In8 Rh20\n1.0\n-5.809961 5.809961 12.445509\n5.809961 -5.809961 12.445509\n5.809961 5.809961 -12.445509\nEr In Rh\n42 8 20\ndirect\n0.269328 0.394678 0.281322 Er\n0.730672 0.605322 0.718678 Er\n0.113356 0.988006 0.718678 Er\n0.394678 0.113356 0.125350 Er\n0.386644 0.105322 0.874650 Er\n0.886644 0.011994 0.281322 Er\n0.605322 0.886644 0.874650 Er\n0.613356 0.894678 0.125350 Er\n0.988006 0.269328 0.874650 Er\n0.230672 0.511994 0.125350 Er\n0.011994 0.730672 0.125350 Er\n0.769328 0.488006 0.874650 Er\n0.511994 0.386644 0.281322 Er\n0.488006 0.613356 0.718678 Er\n0.105322 0.230672 0.718678 Er\n0.894678 0.769328 0.281322 Er\n0.602235 0.102235 0.500000 Er\n0.397765 0.897765 0.500000 Er\n0.102235 0.602235 0.500000 Er\n0.897765 0.397765 0.500000 Er\n0.650521 0.150521 0.801043 Er\n0.349479 0.849479 0.198957 Er\n0.150521 0.349479 0.500000 Er\n0.849479 0.650521 0.500000 Er\n0.270910 0.145616 0.276698 Er\n0.729090 0.854384 0.723302 Er\n0.868918 0.994212 0.723302 Er\n0.145616 0.868918 0.874706 Er\n0.631082 0.354384 0.125294 Er\n0.131082 0.005788 0.276698 Er\n0.854384 0.131082 0.125294 Er\n0.368918 0.645616 0.874706 Er\n0.994212 0.270910 0.125294 Er\n0.229090 0.505788 0.874706 Er\n0.005788 0.729090 0.874706 Er\n0.770910 0.494212 0.125294 Er\n0.505788 0.631082 0.276698 Er\n0.494212 0.368918 0.723302 Er\n0.354384 0.229090 0.723302 Er\n0.645616 0.770910 0.276698 Er\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.341304 0.841304 0.812586 In\n0.658696 0.158696 0.187414 In\n0.028718 0.528718 0.187414 In\n0.841304 0.028718 0.500000 In\n0.471282 0.658696 0.500000 In\n0.971282 0.471282 0.812586 In\n0.158696 0.971282 0.500000 In\n0.528718 0.341304 0.500000 In\n0.792159 0.292159 0.869931 Rh\n0.207841 0.707841 0.130069 Rh\n0.422228 0.922228 0.130069 Rh\n0.292159 0.422228 0.500000 Rh\n0.077772 0.207841 0.500000 Rh\n0.577772 0.077772 0.869931 Rh\n0.707841 0.577772 0.500000 Rh\n0.922228 0.792159 0.500000 Rh\n0.097415 0.597415 0.694830 Rh\n0.902585 0.402585 0.305170 Rh\n0.597415 0.902585 0.500000 Rh\n0.402585 0.097415 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.131375 0.131375 0.000000 Rh\n0.868625 0.868625 0.000000 Rh\n0.368625 0.368625 0.000000 Rh\n0.631375 0.631375 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n0.750000 0.750000 0.000000 Rh\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Er",
"In",
"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 9.883176183831607,
"density_atomic": 0.04165613298926322,
"volume": 1680.4248252722439,
"volume_molar": 14.456792620554081,
"formula_full": "Er42 In8 Rh20",
"formula_reduced": "Er21(In2Rh5)2",
"formula_anonymous": "A4B10C21",
"energy": -411.42255806,
"energy_per_atom": -5.877465115142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.42255806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.826000Z",
"spacegroup": 140
},
{
"id": "mp-1046345",
"created_at": "2022-09-04T14:47:04.344369Z",
"structure_string": "Ba2 Y1 Tl1 Cr2 O7\n1.0\n3.949832 0.000000 0.000000\n0.000000 3.949832 0.000000\n0.000000 0.000000 13.167503\nBa Y Tl Cr O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.196538 Ba\n0.000000 0.000000 0.803462 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.361133 Cr\n0.500000 0.500000 0.638867 Cr\n0.500000 0.500000 0.215095 O\n0.500000 0.000000 0.392818 O\n0.000000 0.500000 0.392818 O\n0.000000 0.500000 0.607182 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.607182 O\n0.500000 0.500000 0.784905 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Tl",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Tl-Y",
"density": 6.336746670231891,
"density_atomic": 0.06328236165678694,
"volume": 205.42849001915798,
"volume_molar": 9.516302176997112,
"formula_full": "Ba2 Y1 Tl1 Cr2 O7",
"formula_reduced": "Ba2YTlCr2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -100.14789635,
"energy_per_atom": -7.703684334615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.34089635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2657759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.135000Z",
"spacegroup": 123
}
]
}