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=150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=148",
"results": [
{
"id": "mp-752858",
"created_at": "2022-09-04T14:47:14.250493Z",
"structure_string": "Li4 Cu2 Si2 O8\n1.0\n4.973459 0.000000 0.000000\n0.000000 5.325726 0.000000\n0.000000 0.000000 6.272675\nLi Cu Si O\n4 2 2 8\ndirect\n0.995687 0.831280 0.248724 Li\n0.495687 0.168720 0.251276 Li\n0.995687 0.831280 0.751276 Li\n0.495687 0.168720 0.748724 Li\n0.986385 0.319248 0.000000 Cu\n0.486385 0.680752 0.500000 Cu\n0.501366 0.658851 0.000000 Si\n0.001366 0.341149 0.500000 Si\n0.833941 0.665307 0.000000 O\n0.396677 0.363839 0.000000 O\n0.895049 0.192093 0.284432 O\n0.395049 0.807907 0.215568 O\n0.896677 0.636161 0.500000 O\n0.333941 0.334693 0.500000 O\n0.395049 0.807907 0.784432 O\n0.895049 0.192093 0.715568 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.388340819767548,
"density_atomic": 0.09630078675223283,
"volume": 166.14609848583635,
"volume_molar": 6.2534699487908085,
"formula_full": "Li4 Cu2 Si2 O8",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -103.62626997,
"energy_per_atom": -6.476641873125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.13026997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.143000Z",
"spacegroup": 31
},
{
"id": "mp-774846",
"created_at": "2022-09-04T14:47:14.252226Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n3.124777 5.442988 0.000000\n-3.124777 5.442988 0.000000\n0.000000 0.285833 10.142454\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.672924 0.672924 0.104495 Li\n0.995291 0.995291 0.010860 Li\n0.993731 0.993731 0.503659 Li\n0.333627 0.333627 0.591327 Li\n0.832502 0.832502 0.790651 Cr\n0.166638 0.664301 0.286729 Cr\n0.664301 0.166638 0.286729 Cr\n0.335918 0.832959 0.784654 Sn\n0.832959 0.335918 0.784654 Sn\n0.166615 0.166615 0.287235 Sn\n0.675508 0.675508 0.508021 Te\n0.348211 0.348211 0.019735 Te\n0.302869 0.837769 0.395671 O\n0.511931 0.511931 0.668510 O\n0.665705 0.665705 0.892078 O\n0.997011 0.997011 0.687288 O\n0.996334 0.996334 0.191185 O\n0.837769 0.302869 0.395671 O\n0.510520 0.960187 0.647785 O\n0.960187 0.510520 0.647785 O\n0.152060 0.152060 0.892693 O\n0.844080 0.844080 0.401156 O\n0.035301 0.493549 0.169329 O\n0.493549 0.035301 0.169329 O\n0.334977 0.334977 0.388056 O\n0.175870 0.684021 0.912877 O\n0.479894 0.479894 0.161094 O\n0.684021 0.175870 0.912877 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Sn",
"Te",
"O"
],
"chemical_system": "Cr-Li-O-Sn-Te",
"density": 5.058857020805062,
"density_atomic": 0.0811574854990385,
"volume": 345.008224784536,
"volume_molar": 7.420314617893559,
"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -191.48249954,
"energy_per_atom": -6.838660697857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.49349954,
"band_gap": 0.8853,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.016000Z",
"spacegroup": 8
},
{
"id": "mp-720515",
"created_at": "2022-09-04T14:47:14.261439Z",
"structure_string": "H20 N20\n1.0\n5.499095 0.000000 0.000000\n0.000000 5.790000 0.000000\n0.000000 5.332464 11.481574\nH N\n20 20\ndirect\n0.322310 0.725276 0.934864 H\n0.822310 0.274724 0.565136 H\n0.677690 0.274724 0.065136 H\n0.177690 0.725276 0.434864 H\n0.027827 0.367331 0.642141 H\n0.527827 0.632669 0.857859 H\n0.972173 0.632669 0.357859 H\n0.472173 0.367331 0.142141 H\n0.992732 0.867888 0.649884 H\n0.492732 0.132112 0.850116 H\n0.007268 0.132112 0.350116 H\n0.507268 0.867888 0.149884 H\n0.700044 0.913706 0.914821 H\n0.200044 0.086294 0.585179 H\n0.299956 0.086294 0.085179 H\n0.799956 0.913706 0.414821 H\n0.801936 0.145507 0.716712 H\n0.301936 0.854493 0.783288 H\n0.198064 0.854493 0.283288 H\n0.698064 0.145507 0.216712 H\n0.476570 0.655077 0.599399 N\n0.976570 0.344923 0.900601 N\n0.523430 0.344923 0.400601 N\n0.023430 0.655077 0.099399 N\n0.284898 0.593657 0.575047 N\n0.784898 0.406343 0.924953 N\n0.715102 0.406343 0.424953 N\n0.215102 0.593657 0.075047 N\n0.665520 0.717535 0.622717 N\n0.165520 0.282465 0.877283 N\n0.334480 0.282465 0.377283 N\n0.834480 0.717535 0.122717 N\n0.423008 0.787352 0.854798 N\n0.923008 0.212648 0.645202 N\n0.576992 0.212648 0.145202 N\n0.076992 0.787352 0.354798 N\n0.092088 0.010553 0.658019 N\n0.592088 0.989447 0.841981 N\n0.907912 0.989447 0.341981 N\n0.407912 0.010553 0.158019 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"H",
"N"
],
"chemical_system": "H-N",
"density": 1.3640264802544577,
"density_atomic": 0.10941800092840605,
"volume": 365.5705611563187,
"volume_molar": 5.50379344248885,
"formula_full": "H20 N20",
"formula_reduced": "HN",
"formula_anonymous": "AB",
"energy": -239.9421391,
"energy_per_atom": -5.9985534775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.7221391,
"band_gap": 4.363,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.159000Z",
"spacegroup": 14
},
{
"id": "mp-760676",
"created_at": "2022-09-04T14:47:14.262602Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n5.178977 0.000000 0.000000\n0.000000 5.531945 0.000000\n0.000000 0.000000 6.139027\nLi Cu P O\n2 4 2 8\ndirect\n0.876309 0.338396 0.000000 Li\n0.376309 0.661604 0.500000 Li\n0.870102 0.845767 0.247821 Cu\n0.370102 0.154233 0.252179 Cu\n0.370102 0.154233 0.747821 Cu\n0.870102 0.845767 0.752179 Cu\n0.374998 0.661986 0.000000 P\n0.874998 0.338014 0.500000 P\n0.074918 0.645887 0.000000 O\n0.497165 0.404280 0.000000 O\n0.468202 0.798794 0.209665 O\n0.968202 0.201206 0.290335 O\n0.574918 0.354113 0.500000 O\n0.997165 0.595720 0.500000 O\n0.968202 0.201206 0.709665 O\n0.468202 0.798794 0.790335 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.324157146502343,
"density_atomic": 0.09097008558674058,
"volume": 175.88199347953667,
"volume_molar": 6.619913261769825,
"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -100.01059563,
"energy_per_atom": -6.250662226875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.51459563,
"band_gap": 0.4204000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.516000Z",
"spacegroup": 31
},
{
"id": "mp-1219505",
"created_at": "2022-09-04T14:47:14.317484Z",
"structure_string": "Rh2 W2 C1\n1.0\n9.596856 -1.426240 0.000000\n9.596856 1.426240 0.000000\n9.384895 0.000000 2.461210\nRh W C\n2 2 1\ndirect\n0.378045 0.378045 0.378045 Rh\n0.621955 0.621955 0.621955 Rh\n0.875815 0.875815 0.875815 W\n0.124185 0.124185 0.124185 W\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rh",
"W",
"C"
],
"chemical_system": "C-Rh-W",
"density": 14.43035450922864,
"density_atomic": 0.07421125002822958,
"volume": 67.37522947124629,
"volume_molar": 8.114862312262911,
"formula_full": "Rh2 W2 C1",
"formula_reduced": "Rh2W2C",
"formula_anonymous": "AB2C2",
"energy": -48.15504007999999,
"energy_per_atom": -9.631008016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.15504007999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.488000Z",
"spacegroup": 166
},
{
"id": "mp-1226601",
"created_at": "2022-09-04T14:47:14.365148Z",
"structure_string": "Co6 Cu6 Te4 O24\n1.0\n-4.853558 4.853558 -4.853558\n4.853558 -4.853558 -4.853558\n-4.853558 -4.853558 -4.853558\nCo Cu Te O\n6 6 4 24\ndirect\n0.536718 0.750000 0.713282 Co\n0.963282 0.250000 0.786718 Co\n0.213282 0.463282 0.250000 Co\n0.286718 0.036718 0.750000 Co\n0.250000 0.786718 0.463282 Co\n0.750000 0.713282 0.036718 Co\n0.470556 0.250000 0.279444 Cu\n0.029444 0.750000 0.220556 Cu\n0.779444 0.529444 0.750000 Cu\n0.720556 0.970556 0.250000 Cu\n0.750000 0.220556 0.529444 Cu\n0.250000 0.279444 0.970556 Cu\n0.500000 0.006342 0.000000 Te\n0.993658 0.493658 0.006342 Te\n0.506342 0.500000 0.500000 Te\n0.000000 0.000000 0.493658 Te\n0.704871 0.944359 0.016928 O\n0.038712 0.555641 0.739489 O\n0.461288 0.721799 0.483072 O\n0.795129 0.778201 0.760511 O\n0.239489 0.295129 0.721799 O\n0.516928 0.961288 0.778201 O\n0.260511 0.538712 0.944359 O\n0.983072 0.204871 0.555641 O\n0.055641 0.760511 0.961288 O\n0.444359 0.483072 0.295129 O\n0.278201 0.739489 0.204871 O\n0.221799 0.016928 0.538712 O\n0.297385 0.066339 0.980897 O\n0.952764 0.433661 0.268953 O\n0.547236 0.278282 0.519103 O\n0.202615 0.221718 0.231047 O\n0.768953 0.702615 0.278282 O\n0.480897 0.047236 0.221718 O\n0.731047 0.452764 0.066339 O\n0.019103 0.797385 0.433661 O\n0.933661 0.231047 0.047236 O\n0.566339 0.519103 0.702615 O\n0.721718 0.268953 0.797385 O\n0.778282 0.980897 0.452764 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Te",
"O"
],
"chemical_system": "Co-Cu-O-Te",
"density": 5.915603200448302,
"density_atomic": 0.08746198477661075,
"volume": 457.34155361515275,
"volume_molar": 6.885438028168843,
"formula_full": "Co6 Cu6 Te4 O24",
"formula_reduced": "Co3Cu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -249.05223568,
"energy_per_atom": -6.226305892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.73623568,
"band_gap": 0.4457000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.531000Z",
"spacegroup": 199
},
{
"id": "mp-570710",
"created_at": "2022-09-04T14:47:14.367956Z",
"structure_string": "Ca6 Cu16 Sn8\n1.0\n4.571767 -7.918532 0.000000\n4.571767 7.918532 0.000000\n0.000000 0.000000 7.753142\nCa Cu Sn\n6 16 8\ndirect\n0.475721 0.524279 0.498860 Ca\n0.951442 0.475721 0.998860 Ca\n0.524279 0.048558 0.998860 Ca\n0.048558 0.524279 0.498860 Ca\n0.475721 0.951442 0.498860 Ca\n0.524279 0.475721 0.998860 Ca\n0.794238 0.897119 0.470436 Cu\n0.000000 0.000000 0.718576 Cu\n0.672888 0.836444 0.160411 Cu\n0.897119 0.794238 0.970436 Cu\n0.836444 0.163556 0.660411 Cu\n0.163556 0.836444 0.160411 Cu\n0.205762 0.102881 0.970436 Cu\n0.163556 0.327112 0.160411 Cu\n0.000000 0.000000 0.218576 Cu\n0.333333 0.666667 0.838682 Cu\n0.836444 0.672888 0.660411 Cu\n0.897119 0.102881 0.970436 Cu\n0.102881 0.205762 0.470436 Cu\n0.102881 0.897119 0.470436 Cu\n0.327112 0.163556 0.660411 Cu\n0.666667 0.333333 0.338682 Cu\n0.333333 0.666667 0.196262 Sn\n0.168998 0.337996 0.788420 Sn\n0.662004 0.831002 0.788420 Sn\n0.337996 0.168998 0.288420 Sn\n0.831002 0.662004 0.288420 Sn\n0.666667 0.333333 0.696262 Sn\n0.168998 0.831002 0.788420 Sn\n0.831002 0.168998 0.288420 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"Sn"
],
"chemical_system": "Ca-Cu-Sn",
"density": 6.5281797657100595,
"density_atomic": 0.053442252700108946,
"volume": 561.3535823114515,
"volume_molar": 11.268500962699358,
"formula_full": "Ca6 Cu16 Sn8",
"formula_reduced": "Ca3(Cu2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -118.24271769,
"energy_per_atom": -3.9414239230000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.24271769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.076000Z",
"spacegroup": 186
},
{
"id": "mp-1028490",
"created_at": "2022-09-04T14:47:14.379591Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.653726 -2.864337 0.000000\n1.653726 2.864337 0.000000\n0.000000 0.000000 37.666307\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708646 Te\n0.000000 0.000000 0.606530 Te\n0.000000 0.000000 0.469589 Mo\n0.000000 0.000000 0.093929 W\n0.333333 0.666667 0.281809 W\n0.333333 0.666667 0.657619 W\n0.333333 0.666667 0.424966 Se\n0.333333 0.666667 0.514225 Se\n0.000000 0.000000 0.322475 S\n0.333333 0.666667 0.053256 S\n0.333333 0.666667 0.134589 S\n0.000000 0.000000 0.241115 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.532250052097104,
"density_atomic": 0.033628735787583915,
"volume": 356.8376782225196,
"volume_molar": 17.90772272273,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -88.99304328000001,
"energy_per_atom": -7.4160869400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.03704328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.321000Z",
"spacegroup": 156
},
{
"id": "mp-686050",
"created_at": "2022-09-04T14:47:14.383755Z",
"structure_string": "Ce2 Pa2 O8\n1.0\n-2.750967 2.750967 5.452051\n2.750967 -2.750967 5.452051\n2.750967 2.750967 -5.452051\nCe Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.361564 0.486564 O\n0.875000 0.888436 0.513436 O\n0.875000 0.361564 0.986564 O\n0.638436 0.125000 0.013436 O\n0.375000 0.888436 0.013436 O\n0.111564 0.625000 0.986564 O\n0.111564 0.125000 0.486564 O\n0.638436 0.625000 0.513436 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Pa",
"O"
],
"chemical_system": "Ce-O-Pa",
"density": 8.756426357276984,
"density_atomic": 0.07270940380715049,
"volume": 165.04055007558568,
"volume_molar": 8.282478530525047,
"formula_full": "Ce2 Pa2 O8",
"formula_reduced": "CePaO4",
"formula_anonymous": "ABC4",
"energy": -119.84888006999998,
"energy_per_atom": -9.987406672499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.35288007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9936275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.513000Z",
"spacegroup": 141
},
{
"id": "mp-976181",
"created_at": "2022-09-04T14:47:14.517250Z",
"structure_string": "Na1 B1 H4\n1.0\n0.000000 3.031379 3.031379\n3.031379 0.000000 3.031379\n3.031379 3.031379 0.000000\nNa B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 B\n0.616877 0.149368 0.616877 H\n0.616877 0.616877 0.616877 H\n0.616877 0.616877 0.149368 H\n0.149368 0.616877 0.616877 H\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 1.1276225846661476,
"density_atomic": 0.1076962401498938,
"volume": 55.7122513436781,
"volume_molar": 5.591783660802144,
"formula_full": "Na1 B1 H4",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy": -24.14513334,
"energy_per_atom": -4.0241888900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.42913334,
"band_gap": 6.587400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.045000Z",
"spacegroup": 216
},
{
"id": "mp-864621",
"created_at": "2022-09-04T14:47:14.540208Z",
"structure_string": "Nd2 Ga6\n1.0\n3.230787 -5.595888 0.000000\n3.230787 5.595888 0.000000\n0.000000 0.000000 4.615685\nNd Ga\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.856680 0.143320 0.750000 Ga\n0.286641 0.143320 0.750000 Ga\n0.856680 0.713359 0.750000 Ga\n0.143320 0.856680 0.250000 Ga\n0.713359 0.856680 0.250000 Ga\n0.143320 0.286641 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Ga"
],
"chemical_system": "Ga-Nd",
"density": 7.032595809322627,
"density_atomic": 0.04793431091455862,
"volume": 166.89506633901019,
"volume_molar": 12.563319770538216,
"formula_full": "Nd2 Ga6",
"formula_reduced": "NdGa3",
"formula_anonymous": "AB3",
"energy": -32.28923285,
"energy_per_atom": -4.03615410625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.28923285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.495000Z",
"spacegroup": 194
},
{
"id": "mp-1193360",
"created_at": "2022-09-04T14:47:14.258306Z",
"structure_string": "Pr2 B8 Cl2 O16\n1.0\n5.674968 3.300323 0.000000\n-5.674968 3.300323 0.000000\n0.000000 2.686097 9.363426\nPr B Cl O\n2 8 2 16\ndirect\n0.799730 0.214339 0.502374 Pr\n0.214339 0.799730 0.002374 Pr\n0.865399 0.760886 0.577684 B\n0.760886 0.865399 0.077684 B\n0.639633 0.147986 0.150767 B\n0.147986 0.639633 0.650767 B\n0.241507 0.057490 0.627145 B\n0.057490 0.241507 0.127145 B\n0.504062 0.433947 0.064189 B\n0.433947 0.504062 0.564189 B\n0.044792 0.687185 0.306252 Cl\n0.687185 0.044792 0.806252 Cl\n0.332260 0.899258 0.594446 O\n0.899258 0.332260 0.094446 O\n0.445971 0.303309 0.559467 O\n0.303309 0.445971 0.059467 O\n0.027274 0.999913 0.569224 O\n0.999913 0.027274 0.069224 O\n0.722565 0.647226 0.049887 O\n0.647226 0.722565 0.549887 O\n0.488254 0.214724 0.082364 O\n0.214724 0.488254 0.582364 O\n0.910058 0.581467 0.619201 O\n0.581467 0.910058 0.119201 O\n0.186501 0.000780 0.782306 O\n0.000780 0.186501 0.282306 O\n0.607278 0.140205 0.301494 O\n0.140205 0.607278 0.801494 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-O-Pr",
"density": 3.29134973423599,
"density_atomic": 0.07983133466694649,
"volume": 350.73946986875535,
"volume_molar": 7.543580205847942,
"formula_full": "Pr2 B8 Cl2 O16",
"formula_reduced": "PrB4ClO8",
"formula_anonymous": "ABC4D8",
"energy": -221.10858573,
"energy_per_atom": -7.896735204642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.88858573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9964117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.099000Z",
"spacegroup": 9
}
]
}