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_gap_direct&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12155",
"results": [
{
"id": "mp-1112793",
"created_at": "2022-09-04T14:43:19.090397Z",
"structure_string": "Cs2 K1 As1 I6\n1.0\n0.000000 6.283376 6.283376\n6.283376 0.000000 6.283376\n6.283376 6.283376 0.000000\nCs K As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.770692 0.229308 0.229308 I\n0.229308 0.229308 0.770692 I\n0.229308 0.770692 0.770692 I\n0.229308 0.770692 0.229308 I\n0.770692 0.229308 0.770692 I\n0.770692 0.770692 0.229308 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"As",
"I"
],
"chemical_system": "As-Cs-I-K",
"density": 3.8196506790126925,
"density_atomic": 0.02015537383610438,
"volume": 496.14559776048264,
"volume_molar": 29.878586271679673,
"formula_full": "Cs2 K1 As1 I6",
"formula_reduced": "Cs2KAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.691384490000004,
"energy_per_atom": -2.8691384490000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.41738449,
"band_gap": 1.885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.109000Z",
"spacegroup": 225
},
{
"id": "mp-1006245",
"created_at": "2022-09-04T14:43:19.106818Z",
"structure_string": "Er1 Np3\n1.0\n4.691813 0.000000 0.000000\n0.000000 4.691813 0.000000\n0.000000 0.000000 4.691813\nEr Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Er",
"Np"
],
"chemical_system": "Er-Np",
"density": 14.120485319435513,
"density_atomic": 0.03872914492082207,
"volume": 103.28139204151309,
"volume_molar": 15.54937701906839,
"formula_full": "Er1 Np3",
"formula_reduced": "ErNp3",
"formula_anonymous": "AB3",
"energy": -40.67581232,
"energy_per_atom": -10.16895308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.67581232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4964238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.703000Z",
"spacegroup": 221
},
{
"id": "mp-1016070",
"created_at": "2022-09-04T14:43:19.109162Z",
"structure_string": "Cr4 N8\n1.0\n8.969501 0.000000 0.000000\n0.000000 5.603391 0.000000\n0.000000 2.752130 4.903108\nCr N\n4 8\ndirect\n0.811030 0.625133 0.643831 Cr\n0.311030 0.374867 0.356169 Cr\n0.189081 0.709379 0.689958 Cr\n0.689081 0.290621 0.310042 Cr\n0.495595 0.335016 0.334694 N\n0.995595 0.664984 0.665306 N\n0.238607 0.553057 0.028250 N\n0.738607 0.446943 0.971750 N\n0.730801 0.945017 0.468847 N\n0.230801 0.054983 0.531153 N\n0.276187 0.558895 0.530521 N\n0.776187 0.441105 0.469479 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.156552200030541,
"density_atomic": 0.04869569579622287,
"volume": 246.42835067428675,
"volume_molar": 12.36688512512663,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.6769244,
"energy_per_atom": -8.8897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.78892439999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.872000Z",
"spacegroup": 4
},
{
"id": "mp-1191078",
"created_at": "2022-09-04T14:43:19.115407Z",
"structure_string": "Y2 Ni12 P7\n1.0\n4.509442 -7.810582 0.000000\n4.509442 7.810582 0.000000\n0.000000 0.000000 3.670492\nY Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.500000 Y\n0.059844 0.626124 0.000000 Ni\n0.566279 0.940156 0.000000 Ni\n0.373876 0.433721 0.000000 Ni\n0.273820 0.121963 0.000000 Ni\n0.848144 0.726180 0.000000 Ni\n0.878037 0.151856 0.000000 Ni\n0.430386 0.048482 0.500000 Ni\n0.618095 0.569614 0.500000 Ni\n0.951518 0.381905 0.500000 Ni\n0.094499 0.877295 0.500000 Ni\n0.782796 0.905501 0.500000 Ni\n0.122705 0.217204 0.500000 Ni\n0.293595 0.886980 0.000000 P\n0.593384 0.706405 0.000000 P\n0.113020 0.406616 0.000000 P\n0.404842 0.294191 0.500000 P\n0.889349 0.595158 0.500000 P\n0.705809 0.110651 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Y",
"Ni",
"P"
],
"chemical_system": "Ni-P-Y",
"density": 7.05774707723368,
"density_atomic": 0.08121922022145982,
"volume": 258.55948804654196,
"volume_molar": 7.414674437380063,
"formula_full": "Y2 Ni12 P7",
"formula_reduced": "Y2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy": -136.31102078,
"energy_per_atom": -6.49100098952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.31102078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.725000Z",
"spacegroup": 174
},
{
"id": "mp-20519",
"created_at": "2022-09-04T14:43:19.126655Z",
"structure_string": "Cd1 In1 S2\n1.0\n1.934748 -3.351082 0.000000\n1.934748 3.351082 0.000000\n0.000000 0.000000 6.810529\nCd In S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 In\n0.666667 0.333333 0.755049 S\n0.333333 0.666667 0.244951 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"In",
"S"
],
"chemical_system": "Cd-In-S",
"density": 5.478444063184925,
"density_atomic": 0.04529389695281392,
"volume": 88.31211860986708,
"volume_molar": 13.295700227060877,
"formula_full": "Cd1 In1 S2",
"formula_reduced": "CdInS2",
"formula_anonymous": "ABC2",
"energy": -14.438936,
"energy_per_atom": -3.609734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.432936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.220000Z",
"spacegroup": 164
},
{
"id": "mp-1225387",
"created_at": "2022-09-04T14:43:19.130470Z",
"structure_string": "Er1 Th1 C1 N1\n1.0\n3.647806 0.000000 0.000000\n0.000000 3.647806 0.000000\n0.000000 0.000000 5.076925\nEr Th C N\n1 1 1 1\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Er",
"Th",
"C",
"N"
],
"chemical_system": "C-Er-N-Th",
"density": 10.45430175058591,
"density_atomic": 0.05921009759348361,
"volume": 67.55604470478396,
"volume_molar": 10.17080026002654,
"formula_full": "Er1 Th1 C1 N1",
"formula_reduced": "ErThCN",
"formula_anonymous": "ABCD",
"energy": -33.70088617,
"energy_per_atom": -8.4252215425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.33988617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.089000Z",
"spacegroup": 123
},
{
"id": "mp-30713",
"created_at": "2022-09-04T14:43:19.064026Z",
"structure_string": "Ho2 Zn17\n1.0\n5.105919 -4.477643 0.000000\n5.105919 4.477643 0.000000\n1.179244 0.000000 6.687980\nHo Zn\n2 17\ndirect\n0.664998 0.664998 0.664998 Ho\n0.335002 0.335002 0.335002 Ho\n0.352037 0.352037 0.838038 Zn\n0.838038 0.352037 0.352037 Zn\n0.100083 0.100083 0.100083 Zn\n0.899917 0.899917 0.899917 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.298215 0.701785 0.000000 Zn\n0.701785 0.000000 0.298215 Zn\n0.000000 0.298215 0.701785 Zn\n0.701785 0.298215 0.000000 Zn\n0.298215 0.000000 0.701785 Zn\n0.000000 0.701785 0.298215 Zn\n0.161962 0.647963 0.647963 Zn\n0.647963 0.647963 0.161962 Zn\n0.647963 0.161962 0.647963 Zn\n0.352037 0.838038 0.352037 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ho",
"Zn"
],
"chemical_system": "Ho-Zn",
"density": 7.829064668948103,
"density_atomic": 0.06213055800782887,
"volume": 305.807651004935,
"volume_molar": 9.69271957808776,
"formula_full": "Ho2 Zn17",
"formula_reduced": "Ho2Zn17",
"formula_anonymous": "A2B17",
"energy": -35.09994062,
"energy_per_atom": -1.8473652957894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.09994062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.921000Z",
"spacegroup": 166
},
{
"id": "mp-1187405",
"created_at": "2022-09-04T14:43:19.073152Z",
"structure_string": "Th3 Cd1\n1.0\n-2.448968 2.448968 5.060663\n2.448968 -2.448968 5.060663\n2.448968 2.448968 -5.060663\nTh Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Cd"
],
"chemical_system": "Cd-Th",
"density": 11.05882581043443,
"density_atomic": 0.032947795487963394,
"volume": 121.40417714627658,
"volume_molar": 18.27782609067132,
"formula_full": "Th3 Cd1",
"formula_reduced": "Th3Cd",
"formula_anonymous": "AB3",
"energy": -23.2084324,
"energy_per_atom": -5.8021081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.2084324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.995000Z",
"spacegroup": 139
},
{
"id": "mp-1188623",
"created_at": "2022-09-04T14:43:19.075532Z",
"structure_string": "Na2 Pb4 I2 O12\n1.0\n5.038460 0.000000 -3.451487\n0.000000 5.819060 0.000000\n4.956714 0.000000 6.753635\nNa Pb I O\n2 4 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.511582 0.977108 0.759782 Pb\n0.988418 0.477108 0.740218 Pb\n0.488418 0.022892 0.240218 Pb\n0.011582 0.522892 0.259782 Pb\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.419106 0.542412 0.783818 O\n0.080894 0.042412 0.716182 O\n0.580894 0.457588 0.216182 O\n0.919106 0.957588 0.283818 O\n0.799517 0.250495 0.527225 O\n0.700483 0.750495 0.972775 O\n0.200483 0.749505 0.472775 O\n0.299517 0.249505 0.027225 O\n0.776315 0.785070 0.567590 O\n0.723685 0.285070 0.932410 O\n0.223685 0.214930 0.432410 O\n0.276315 0.714930 0.067590 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Pb",
"I",
"O"
],
"chemical_system": "I-Na-O-Pb",
"density": 7.369449345041393,
"density_atomic": 0.0672126161643892,
"volume": 297.5631829459491,
"volume_molar": 8.959836863470686,
"formula_full": "Na2 Pb4 I2 O12",
"formula_reduced": "NaPb2IO6",
"formula_anonymous": "ABC2D6",
"energy": -107.47677104000002,
"energy_per_atom": -5.3738385520000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.23277104,
"band_gap": 2.5426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.422000Z",
"spacegroup": 14
},
{
"id": "mp-1228671",
"created_at": "2022-09-04T14:43:19.098289Z",
"structure_string": "Cs2 U4 Nb4 O23\n1.0\n0.000000 -0.007824 7.755989\n7.069063 5.409996 -0.002337\n-7.069063 5.409996 -0.002337\nCs U Nb O\n2 4 4 23\ndirect\n0.500228 0.001783 0.001783 Cs\n0.000163 0.001133 0.001133 Cs\n0.239592 0.029286 0.508172 U\n0.763363 0.493428 0.959721 U\n0.763363 0.959721 0.493428 U\n0.239592 0.508172 0.029286 U\n0.502300 0.359364 0.626927 Nb\n0.001714 0.386894 0.604590 Nb\n0.502300 0.626927 0.359364 Nb\n0.001714 0.604590 0.386894 Nb\n0.535651 0.143044 0.558491 O\n0.464187 0.454806 0.840403 O\n0.970626 0.150148 0.548971 O\n0.033000 0.448073 0.842208 O\n0.464187 0.840403 0.454806 O\n0.535651 0.558491 0.143044 O\n0.033000 0.842208 0.448073 O\n0.970626 0.548971 0.150148 O\n0.248470 0.040622 0.306114 O\n0.759667 0.695564 0.949253 O\n0.759667 0.949253 0.695564 O\n0.248470 0.306114 0.040622 O\n0.244138 0.020273 0.711567 O\n0.751197 0.291400 0.972777 O\n0.751197 0.972777 0.291400 O\n0.244138 0.711567 0.020273 O\n0.250613 0.314289 0.585986 O\n0.753717 0.407261 0.678356 O\n0.753717 0.678356 0.407261 O\n0.250613 0.585986 0.314289 O\n0.512346 0.468642 0.468642 O\n0.068023 0.601233 0.601233 O\n0.936769 0.390221 0.390221 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Cs",
"U",
"Nb",
"O"
],
"chemical_system": "Cs-Nb-O-U",
"density": 5.47940712817428,
"density_atomic": 0.05562732201722056,
"volume": 593.2336629432599,
"volume_molar": 10.825868550953658,
"formula_full": "Cs2 U4 Nb4 O23",
"formula_reduced": "Cs2U4Nb4O23",
"formula_anonymous": "A2B4C4D23",
"energy": -309.63171787,
"energy_per_atom": -9.382779329393939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.83071786999994,
"band_gap": 1.8385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.095000Z",
"spacegroup": 8
},
{
"id": "mp-753540",
"created_at": "2022-09-04T14:43:19.110569Z",
"structure_string": "Li8 Fe4 Si12 O32\n1.0\n5.048701 5.962274 -0.000021\n-8.750736 6.541300 0.000032\n-0.000040 0.000052 8.313148\nLi Fe Si O\n8 4 12 32\ndirect\n0.534068 0.295753 0.322986 Li\n0.034360 0.795640 0.322818 Li\n0.465887 0.704315 0.822962 Li\n0.965546 0.204387 0.822819 Li\n0.567800 0.003504 0.816673 Li\n0.066725 0.503332 0.815853 Li\n0.432135 0.996548 0.316830 Li\n0.933261 0.496670 0.315891 Li\n0.703338 0.322842 0.998802 Fe\n0.296947 0.677134 0.498605 Fe\n0.203585 0.823188 0.998735 Fe\n0.796532 0.176796 0.498619 Fe\n0.227235 0.182620 0.528028 Si\n0.727744 0.682284 0.527998 Si\n0.772794 0.817384 0.028005 Si\n0.272286 0.317716 0.027992 Si\n0.150338 0.084254 0.179706 Si\n0.650810 0.583917 0.179760 Si\n0.849645 0.915709 0.679686 Si\n0.349189 0.416080 0.679763 Si\n0.245301 0.931256 0.658508 Si\n0.744732 0.430869 0.658567 Si\n0.754647 0.068744 0.158520 Si\n0.255243 0.569132 0.158561 Si\n0.548779 0.447561 0.730844 O\n0.049200 0.947492 0.730638 O\n0.451211 0.552416 0.230850 O\n0.950778 0.052498 0.230642 O\n0.647164 0.689871 0.037409 O\n0.146417 0.190320 0.037514 O\n0.352814 0.310131 0.537393 O\n0.853577 0.809664 0.537498 O\n0.249781 0.147704 0.336932 O\n0.750392 0.647392 0.336920 O\n0.750174 0.852267 0.836883 O\n0.249580 0.352585 0.836899 O\n0.463576 0.301666 0.087587 O\n0.964098 0.801542 0.087578 O\n0.536413 0.698357 0.587605 O\n0.035905 0.198471 0.587650 O\n0.325146 0.075233 0.627960 O\n0.825215 0.574720 0.627977 O\n0.674836 0.924766 0.127908 O\n0.174753 0.425274 0.127939 O\n0.261743 0.970151 0.137973 O\n0.761909 0.469645 0.138084 O\n0.738222 0.029834 0.637906 O\n0.238093 0.530360 0.638064 O\n0.242020 0.857387 0.488405 O\n0.740925 0.356813 0.488611 O\n0.757989 0.142625 0.988369 O\n0.259095 0.643176 0.988603 O\n0.356893 0.874752 0.803812 O\n0.856270 0.374345 0.803843 O\n0.643137 0.125261 0.303798 O\n0.143746 0.625649 0.303817 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6443782757918184,
"density_atomic": 0.07906535311713542,
"volume": 708.2748358441646,
"volume_molar": 7.616662068249022,
"formula_full": "Li8 Fe4 Si12 O32",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -429.7940741,
"energy_per_atom": -7.674894180357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.7860741,
"band_gap": 3.0810000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.963000Z",
"spacegroup": 4
},
{
"id": "mp-1228585",
"created_at": "2022-09-04T14:43:19.115327Z",
"structure_string": "Ba4 Ta10 Co1 O30\n1.0\n-3.954234 5.169213 7.617284\n3.954234 -5.169213 7.617284\n3.954234 5.169213 -7.617284\nBa Ta Co O\n4 10 1 30\ndirect\n0.256853 0.756853 0.500000 Ba\n0.244257 0.244257 0.000000 Ba\n0.654025 0.654025 0.000000 Ba\n0.652396 0.152396 0.500000 Ba\n0.450916 0.200626 0.749709 Ta\n0.450916 0.701207 0.250291 Ta\n0.009299 0.577760 0.932625 Ta\n0.009299 0.076675 0.431539 Ta\n0.645136 0.577760 0.568461 Ta\n0.645136 0.076675 0.067375 Ta\n0.264287 0.332296 0.436705 Ta\n0.264287 0.827582 0.931992 Ta\n0.895590 0.827582 0.563295 Ta\n0.895590 0.332296 0.068008 Ta\n0.973595 0.973595 0.000000 Co\n0.122497 0.847036 0.724539 O\n0.122497 0.397958 0.275461 O\n0.082466 0.737434 0.921319 O\n0.082466 0.161147 0.345032 O\n0.816114 0.737434 0.654968 O\n0.816114 0.161147 0.078681 O\n0.261176 0.571828 0.689348 O\n0.228062 0.082753 0.145309 O\n0.882481 0.571828 0.310652 O\n0.937444 0.082753 0.854691 O\n0.413596 0.806783 0.130187 O\n0.413596 0.283408 0.606813 O\n0.676596 0.806783 0.393187 O\n0.676596 0.283408 0.869813 O\n0.778281 0.525450 0.747169 O\n0.778281 0.031111 0.252831 O\n0.446272 0.946272 0.500000 O\n0.455773 0.455773 0.000000 O\n0.003789 0.327084 0.676705 O\n0.983826 0.804594 0.179231 O\n0.650379 0.327084 0.323295 O\n0.625363 0.804594 0.820769 O\n0.446940 0.435857 0.485819 O\n0.446940 0.961121 0.011083 O\n0.950038 0.961121 0.514181 O\n0.950038 0.435857 0.988917 O\n0.223913 0.603967 0.117883 O\n0.223913 0.106030 0.619946 O\n0.486084 0.603967 0.380054 O\n0.486084 0.106030 0.882117 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Ta",
"density": 7.726020996843608,
"density_atomic": 0.07225461322224039,
"volume": 622.7976041002285,
"volume_molar": 8.3346107486274,
"formula_full": "Ba4 Ta10 Co1 O30",
"formula_reduced": "Ba4Ta10CoO30",
"formula_anonymous": "AB4C10D30",
"energy": -432.1428586899999,
"energy_per_atom": -9.603174637555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.89485869,
"band_gap": 2.4312000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0030234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.574000Z",
"spacegroup": 44
}
]
}