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=112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=110",
"results": [
{
"id": "mp-1215275",
"created_at": "2022-09-04T14:43:11.362881Z",
"structure_string": "Zr2 Co2 Ni2\n1.0\n-2.430004 2.468204 3.468329\n2.430004 -2.468204 3.468329\n2.430004 2.468204 -3.468329\nZr Co Ni\n2 2 2\ndirect\n0.122849 0.872849 0.250000 Zr\n0.877151 0.127151 0.750000 Zr\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Zr",
"density": 8.335784742266263,
"density_atomic": 0.07210791390898678,
"volume": 83.2086198967437,
"volume_molar": 8.351567024392121,
"formula_full": "Zr2 Co2 Ni2",
"formula_reduced": "ZrCoNi",
"formula_anonymous": "ABC",
"energy": -45.01998502,
"energy_per_atom": -7.503330836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.01998502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.415000Z",
"spacegroup": 74
},
{
"id": "mp-18279",
"created_at": "2022-09-04T14:43:08.737700Z",
"structure_string": "Zr4 Cu2 Ge8\n1.0\n1.918429 -16.779427 0.000000\n1.918429 16.779427 0.000000\n0.000000 0.000000 3.811973\nZr Cu Ge\n4 2 8\ndirect\n0.322390 0.677610 0.250000 Zr\n0.677610 0.322390 0.750000 Zr\n0.047203 0.952797 0.250000 Zr\n0.952797 0.047203 0.750000 Zr\n0.250094 0.749906 0.750000 Cu\n0.749906 0.250094 0.250000 Cu\n0.886801 0.113199 0.250000 Ge\n0.113199 0.886801 0.750000 Ge\n0.202440 0.797560 0.250000 Ge\n0.797560 0.202440 0.750000 Ge\n0.527176 0.472824 0.750000 Ge\n0.472824 0.527176 0.250000 Ge\n0.387148 0.612852 0.750000 Ge\n0.612852 0.387148 0.250000 Ge\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Zr",
"density": 7.260890069867935,
"density_atomic": 0.057046022285024846,
"volume": 245.41588421450973,
"volume_molar": 10.556635710568854,
"formula_full": "Zr4 Cu2 Ge8",
"formula_reduced": "Zr2CuGe4",
"formula_anonymous": "AB2C4",
"energy": -86.14467075,
"energy_per_atom": -6.153190767857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.14467075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.873000Z",
"spacegroup": 63
},
{
"id": "mp-619067",
"created_at": "2022-09-04T14:43:05.923294Z",
"structure_string": "U6 Cu4 S14\n1.0\n4.821322 -8.350774 0.000000\n4.821322 8.350774 0.000000\n0.000000 0.000000 5.680500\nU Cu S\n6 4 14\ndirect\n0.229174 0.849188 0.030189 U\n0.150812 0.379986 0.030189 U\n0.849188 0.620014 0.530189 U\n0.620014 0.770826 0.030189 U\n0.770826 0.150812 0.530189 U\n0.379986 0.229174 0.530189 U\n0.666667 0.333333 0.149421 Cu\n0.333333 0.666667 0.649421 Cu\n0.000000 0.000000 0.500150 Cu\n0.000000 0.000000 0.000150 Cu\n0.666667 0.333333 0.751307 S\n0.567113 0.487379 0.281876 S\n0.154322 0.892386 0.515376 S\n0.512621 0.079734 0.281876 S\n0.432887 0.512621 0.781876 S\n0.487379 0.920266 0.781876 S\n0.845678 0.107614 0.015376 S\n0.079734 0.567113 0.781876 S\n0.738064 0.845678 0.515376 S\n0.333333 0.666667 0.251307 S\n0.920266 0.432887 0.281876 S\n0.261936 0.154322 0.015376 S\n0.107614 0.261936 0.515376 S\n0.892386 0.738064 0.015376 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Cu",
"S"
],
"chemical_system": "Cu-S-U",
"density": 7.737089558564161,
"density_atomic": 0.05246888242980238,
"volume": 457.4139735510733,
"volume_molar": 11.477547226314503,
"formula_full": "U6 Cu4 S14",
"formula_reduced": "U3Cu2S7",
"formula_anonymous": "A2B3C7",
"energy": -176.16810016,
"energy_per_atom": -7.340337506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.12610016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0047466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.746000Z",
"spacegroup": 173
},
{
"id": "mp-1026579",
"created_at": "2022-09-04T14:43:05.660072Z",
"structure_string": "Mg14 Ga1 Sn1\n1.0\n6.325608 0.000000 0.000000\n-3.162804 5.478137 -0.000000\n0.000000 0.000000 10.382032\nMg Ga Sn\n14 1 1\ndirect\n0.166358 0.833178 0.125000 Mg\n0.166797 0.833398 0.625000 Mg\n0.666822 0.333642 0.125000 Mg\n0.666602 0.333203 0.625000 Mg\n0.666822 0.833178 0.125000 Mg\n0.666602 0.833398 0.625000 Mg\n0.333516 0.166484 0.376893 Mg\n0.333516 0.166484 0.873107 Mg\n0.333516 0.667034 0.376893 Mg\n0.333516 0.667034 0.873107 Mg\n0.832966 0.166484 0.376893 Mg\n0.832966 0.166484 0.873107 Mg\n0.833333 0.666667 0.375333 Mg\n0.833333 0.666667 0.874667 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Sn"
],
"chemical_system": "Ga-Mg-Sn",
"density": 2.4403007021526864,
"density_atomic": 0.04447361737737483,
"volume": 359.76385424720854,
"volume_molar": 13.540928566480085,
"formula_full": "Mg14 Ga1 Sn1",
"formula_reduced": "Mg14GaSn",
"formula_anonymous": "ABC14",
"energy": -30.25526329,
"energy_per_atom": -1.890953955625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.25526329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.409000Z",
"spacegroup": 187
},
{
"id": "mp-1096272",
"created_at": "2022-09-04T14:43:05.666707Z",
"structure_string": "Mn1 Nb2 Ru1\n1.0\n-4.409186 4.906720 6.672374\n4.409186 -4.906720 6.672374\n4.409186 4.906720 -6.672374\nMn Nb Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.247186 0.247186 Nb\n0.000000 0.752814 0.752814 Nb\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Ru"
],
"chemical_system": "Mn-Nb-Ru",
"density": 0.9830090626513347,
"density_atomic": 0.00692739454017465,
"volume": 577.4176678984353,
"volume_molar": 86.93226183488277,
"formula_full": "Mn1 Nb2 Ru1",
"formula_reduced": "MnNb2Ru",
"formula_anonymous": "ABC2",
"energy": -23.57223205,
"energy_per_atom": -5.8930580125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.57223205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2341254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.771000Z",
"spacegroup": 71
},
{
"id": "mp-1333562",
"created_at": "2022-09-04T14:43:05.671638Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.680099 0.000000 0.000000\n-4.181333 7.662872 0.000000\n-0.001009 -4.754253 14.279358\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.306836 0.574305 0.677329 Li\n0.184102 0.842946 0.446458 Li\n0.682536 0.339234 0.948496 Li\n0.168893 0.939684 0.807997 Li\n0.210252 0.149242 0.173051 Li\n0.710881 0.649817 0.672541 Li\n0.263518 0.420457 0.369476 Li\n0.760359 0.920830 0.867303 Li\n0.799429 0.068401 0.181616 Li\n0.671422 0.437043 0.315336 Li\n0.363456 0.803552 0.019513 Li\n0.865801 0.303439 0.519808 Li\n0.785700 0.716459 0.425562 Mn\n0.531725 0.962213 0.679548 Mn\n0.285146 0.216373 0.927443 V\n0.032758 0.463913 0.179037 V\n0.474100 0.038546 0.321005 V\n0.218392 0.283063 0.576620 V\n0.972057 0.539743 0.820605 V\n0.717006 0.783641 0.075938 V\n0.014340 0.779053 0.264787 P\n0.516213 0.281798 0.765276 P\n0.023019 0.772587 0.975785 P\n0.098365 0.835640 0.624009 P\n0.404130 0.669479 0.874302 P\n0.477049 0.719908 0.521051 P\n0.520284 0.263257 0.477901 P\n0.598104 0.335550 0.124947 P\n0.904843 0.171410 0.375010 P\n0.974502 0.224443 0.023974 P\n0.486621 0.722743 0.236985 P\n0.986995 0.224305 0.737619 P\n0.020344 0.398868 0.760401 O\n0.464632 0.226061 0.864764 O\n0.402609 0.369088 0.690443 O\n0.009416 0.793899 0.525644 O\n0.296511 0.550626 0.525800 O\n0.359106 0.477193 0.877584 O\n0.235003 0.700418 0.853491 O\n0.264583 0.797373 0.647823 O\n0.205452 0.930122 0.274217 O\n0.707872 0.434029 0.773089 O\n0.206863 0.938133 0.964400 O\n0.154109 0.028134 0.630903 O\n0.107703 0.142634 0.809960 O\n0.010604 0.237347 0.467458 O\n0.121002 0.189654 0.006414 O\n0.430799 0.861065 0.444463 O\n0.512627 0.741111 0.964953 O\n0.029270 0.291669 0.299916 O\n0.049445 0.280036 0.122002 O\n0.624857 0.686042 0.503029 O\n0.927118 0.363848 0.946582 O\n0.032396 0.278000 0.637069 O\n0.526004 0.783470 0.796632 O\n0.547938 0.769713 0.619558 O\n0.523346 0.898074 0.260150 O\n0.493706 0.113662 0.743344 O\n0.436647 0.190998 0.385348 O\n0.946044 0.704783 0.882244 O\n0.958717 0.715337 0.364488 O\n0.469425 0.216652 0.197872 O\n0.070558 0.638541 0.057622 O\n0.382125 0.312663 0.493095 O\n0.968654 0.718357 0.696410 O\n0.567449 0.128555 0.560746 O\n0.881744 0.817912 0.990977 O\n0.900136 0.865306 0.190733 O\n0.506101 0.290415 0.027828 O\n0.795894 0.054186 0.031878 O\n0.860374 0.982233 0.373304 O\n0.294915 0.579011 0.240341 O\n0.796246 0.076909 0.742091 O\n0.735549 0.203842 0.354312 O\n0.765987 0.301268 0.147275 O\n0.703733 0.424761 0.464000 O\n0.651103 0.528271 0.129778 O\n0.604595 0.636986 0.308771 O\n0.530373 0.776879 0.135834 O\n0.994482 0.613968 0.239633 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8645972452271447,
"density_atomic": 0.08422966148587642,
"volume": 949.7841804031749,
"volume_molar": 7.149667532511441,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -507.54948237,
"energy_per_atom": -6.344368529625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.03748237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9467333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.769000Z",
"spacegroup": 1
},
{
"id": "mp-979283",
"created_at": "2022-09-04T14:43:05.684148Z",
"structure_string": "V3 Cu1\n1.0\n0.000000 2.964576 2.964576\n2.964576 0.000000 2.964576\n2.964576 2.964576 0.000000\nV Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Cu"
],
"chemical_system": "Cu-V",
"density": 6.894922439979604,
"density_atomic": 0.07676128395911459,
"volume": 52.10960257166259,
"volume_molar": 7.845284040855253,
"formula_full": "V3 Cu1",
"formula_reduced": "V3Cu",
"formula_anonymous": "AB3",
"energy": -30.71679944,
"energy_per_atom": -7.67919986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.71679944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.672000Z",
"spacegroup": 225
},
{
"id": "mp-1093949",
"created_at": "2022-09-04T14:43:01.651179Z",
"structure_string": "Ba2 Tl1 Ag1\n1.0\n-6.535605 7.203527 10.191483\n6.535605 -7.203527 10.191483\n6.535605 7.203527 -10.191483\nBa Tl Ag\n2 1 1\ndirect\n0.000000 0.245613 0.245613 Ba\n0.000000 0.754387 0.754387 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Ag"
],
"chemical_system": "Ag-Ba-Tl",
"density": 0.5077955801604653,
"density_atomic": 0.002084162756756562,
"volume": 1919.2359075761062,
"volume_molar": 288.94771967674154,
"formula_full": "Ba2 Tl1 Ag1",
"formula_reduced": "Ba2TlAg",
"formula_anonymous": "ABC2",
"energy": -4.67148802,
"energy_per_atom": -1.167872005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.67148802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.637000Z",
"spacegroup": 71
},
{
"id": "mp-1104537",
"created_at": "2022-09-04T14:43:08.494448Z",
"structure_string": "Nd1 Al8 Cr4\n1.0\n0.000000 0.000000 5.060121\n-4.500365 4.500365 2.530061\n-4.500365 -4.500365 2.530061\nNd Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.340778 0.659222 Al\n0.000000 0.659222 0.340778 Al\n0.659222 0.340778 0.340778 Al\n0.340778 0.659222 0.659222 Al\n0.500000 0.773879 0.226121 Al\n0.500000 0.226121 0.773879 Al\n0.726121 0.773879 0.773879 Al\n0.273879 0.226121 0.226121 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Nd",
"density": 4.602260904410375,
"density_atomic": 0.06342448912290001,
"volume": 204.96814684323925,
"volume_molar": 9.494977166202588,
"formula_full": "Nd1 Al8 Cr4",
"formula_reduced": "Nd(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -75.85138446,
"energy_per_atom": -5.834721881538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.85138446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7354582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.022000Z",
"spacegroup": 139
},
{
"id": "mp-1211025",
"created_at": "2022-09-04T14:43:05.648095Z",
"structure_string": "Na6 Fe6 B6 P12 O66\n1.0\n4.694801 -8.131633 0.000000\n4.694801 8.131633 0.000000\n0.000000 0.000000 15.918831\nNa Fe B P O\n6 6 6 12 66\ndirect\n0.192732 0.385465 0.250000 Na\n0.614535 0.807268 0.583333 Na\n0.807268 0.614535 0.750000 Na\n0.385465 0.192732 0.083333 Na\n0.192732 0.807268 0.916667 Na\n0.807268 0.192732 0.416667 Na\n0.551607 0.103214 0.250000 Fe\n0.896786 0.448393 0.583333 Fe\n0.448393 0.896786 0.750000 Fe\n0.103214 0.551607 0.083333 Fe\n0.551607 0.448393 0.916667 Fe\n0.448393 0.551607 0.416667 Fe\n0.844269 0.688538 0.250000 B\n0.311462 0.155731 0.583333 B\n0.155731 0.311462 0.750000 B\n0.688538 0.844269 0.083333 B\n0.844269 0.155731 0.916667 B\n0.155731 0.844269 0.416667 B\n0.391087 0.170979 0.415523 P\n0.829021 0.220108 0.748856 P\n0.608913 0.829021 0.915523 P\n0.170979 0.391087 0.917811 P\n0.779892 0.608913 0.082189 P\n0.170979 0.779892 0.248856 P\n0.220108 0.829021 0.584477 P\n0.829021 0.608913 0.417811 P\n0.220108 0.391087 0.582189 P\n0.779892 0.170979 0.084477 P\n0.608913 0.779892 0.251144 P\n0.391087 0.220108 0.751144 P\n0.421925 0.181770 0.511804 O\n0.818230 0.240155 0.845138 O\n0.578075 0.818230 0.011804 O\n0.181770 0.421925 0.821529 O\n0.759845 0.578075 0.178471 O\n0.181770 0.759845 0.345138 O\n0.240155 0.818230 0.488196 O\n0.818230 0.578075 0.321529 O\n0.240155 0.421925 0.678471 O\n0.759845 0.181770 0.988196 O\n0.578075 0.759845 0.154862 O\n0.421925 0.240155 0.654862 O\n0.143538 0.000000 0.000000 O\n0.000000 0.143538 0.333333 O\n0.856462 0.000000 0.500000 O\n0.856462 0.856462 0.666667 O\n0.000000 0.856462 0.833333 O\n0.143538 0.143538 0.166667 O\n0.621029 0.145960 0.126795 O\n0.854040 0.475069 0.460128 O\n0.378971 0.854040 0.626795 O\n0.145960 0.621029 0.206539 O\n0.524931 0.378971 0.793461 O\n0.145960 0.524931 0.960128 O\n0.475069 0.854040 0.873205 O\n0.854040 0.378971 0.706539 O\n0.475069 0.621029 0.293461 O\n0.524931 0.145960 0.373205 O\n0.378971 0.524931 0.539872 O\n0.621029 0.475069 0.039872 O\n0.388772 0.322476 0.382079 O\n0.677524 0.066297 0.715412 O\n0.611228 0.677524 0.882079 O\n0.322476 0.388772 0.951254 O\n0.933703 0.611228 0.048746 O\n0.322476 0.933703 0.215412 O\n0.066297 0.677524 0.617921 O\n0.677524 0.611228 0.451254 O\n0.066297 0.388772 0.548746 O\n0.933703 0.322476 0.117921 O\n0.611228 0.933703 0.284588 O\n0.388772 0.066297 0.784588 O\n0.218760 0.019499 0.396828 O\n0.980501 0.199261 0.730161 O\n0.781240 0.980501 0.896828 O\n0.019499 0.218760 0.936505 O\n0.800739 0.781240 0.063495 O\n0.019499 0.800739 0.230161 O\n0.199261 0.980501 0.603172 O\n0.980501 0.781240 0.436505 O\n0.199261 0.218760 0.563495 O\n0.800739 0.019499 0.103172 O\n0.781240 0.800739 0.269839 O\n0.218760 0.199261 0.769839 O\n0.277065 0.488821 0.108623 O\n0.511179 0.788244 0.441956 O\n0.722935 0.511179 0.608623 O\n0.488821 0.277065 0.224711 O\n0.211756 0.722935 0.775289 O\n0.488821 0.211756 0.941956 O\n0.788244 0.511179 0.891377 O\n0.511179 0.722935 0.724711 O\n0.788244 0.277065 0.275289 O\n0.211756 0.488821 0.391377 O\n0.722935 0.211756 0.558044 O\n0.277065 0.788244 0.058044 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Na",
"Fe",
"B",
"P",
"O"
],
"chemical_system": "B-Fe-Na-O-P",
"density": 2.685285545895605,
"density_atomic": 0.0789832694697064,
"volume": 1215.4472794623966,
"volume_molar": 7.624577711751678,
"formula_full": "Na6 Fe6 B6 P12 O66",
"formula_reduced": "NaFeBP2O11",
"formula_anonymous": "ABCD2E11",
"energy": -657.1512352100001,
"energy_per_atom": -6.845325366770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.27323521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.861007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.448000Z",
"spacegroup": 178
},
{
"id": "mp-1183288",
"created_at": "2022-09-04T14:43:05.651293Z",
"structure_string": "Ba1 In1 O3\n1.0\n4.285795 0.000000 0.000000\n0.000000 4.285795 0.000000\n0.000000 0.000000 4.285795\nBa In O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 In\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": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.331161973233718,
"density_atomic": 0.06351492985739596,
"volume": 78.72164877180886,
"volume_molar": 9.481456995262281,
"formula_full": "Ba1 In1 O3",
"formula_reduced": "BaInO3",
"formula_anonymous": "ABC3",
"energy": -30.33426237,
"energy_per_atom": -6.066852474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.273262370000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.480000Z",
"spacegroup": 221
},
{
"id": "mp-1095668",
"created_at": "2022-09-04T14:43:14.758087Z",
"structure_string": "Ta4 Fe4 As4\n1.0\n3.766150 0.000000 0.000000\n0.000000 6.304133 0.000000\n0.000000 0.000000 7.111294\nTa Fe As\n4 4 4\ndirect\n0.250000 0.021855 0.320242 Ta\n0.250000 0.521855 0.179758 Ta\n0.750000 0.978145 0.679758 Ta\n0.750000 0.478145 0.820242 Ta\n0.250000 0.141365 0.937905 Fe\n0.250000 0.641365 0.562095 Fe\n0.750000 0.858635 0.062095 Fe\n0.750000 0.358635 0.437905 Fe\n0.250000 0.272357 0.620157 As\n0.250000 0.772357 0.879843 As\n0.750000 0.727643 0.379843 As\n0.750000 0.227643 0.120157 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"As"
],
"chemical_system": "As-Fe-Ta",
"density": 12.262935711821136,
"density_atomic": 0.07107381570429935,
"volume": 168.83855019020885,
"volume_molar": 8.473079291331352,
"formula_full": "Ta4 Fe4 As4",
"formula_reduced": "TaFeAs",
"formula_anonymous": "ABC",
"energy": -104.62377935,
"energy_per_atom": -8.718648279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.62377935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.802000Z",
"spacegroup": 62
}
]
}