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_theoretical&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12157",
"results": [
{
"id": "mp-1079050",
"created_at": "2022-09-04T14:39:43.538985Z",
"structure_string": "La2 As2 O6\n1.0\n5.378012 0.000000 0.000000\n0.000000 4.454677 0.000000\n0.000000 1.699004 6.050012\nLa As O\n2 2 6\ndirect\n0.750000 0.663020 0.700459 La\n0.250000 0.336980 0.299541 La\n0.750000 0.922210 0.144689 As\n0.250000 0.077790 0.855311 As\n0.750000 0.333161 0.118481 O\n0.250000 0.666839 0.881519 O\n0.501291 0.806260 0.343283 O\n0.001291 0.193740 0.656717 O\n0.498709 0.193740 0.656717 O\n0.998709 0.806260 0.343283 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"As",
"O"
],
"chemical_system": "As-La-O",
"density": 5.999242683543724,
"density_atomic": 0.06899311878144078,
"volume": 144.94199097852655,
"volume_molar": 8.728610717073371,
"formula_full": "La2 As2 O6",
"formula_reduced": "LaAsO3",
"formula_anonymous": "ABC3",
"energy": -77.53694633,
"energy_per_atom": -7.753694633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.41494633,
"band_gap": 2.693,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.423000Z",
"spacegroup": 11
},
{
"id": "mp-7317",
"created_at": "2022-09-04T14:39:37.884583Z",
"structure_string": "Sm10 Co4\n1.0\n3.215987 8.226428 0.000000\n-3.215987 8.226428 0.000000\n0.000000 0.792849 6.969587\nSm Co\n10 4\ndirect\n0.644883 0.783500 0.683337 Sm\n0.216500 0.355117 0.816663 Sm\n0.355117 0.216500 0.316663 Sm\n0.783500 0.644883 0.183337 Sm\n0.431309 0.568691 0.750000 Sm\n0.568691 0.431309 0.250000 Sm\n0.200065 0.989902 0.086572 Sm\n0.010098 0.799935 0.413428 Sm\n0.799935 0.010098 0.913428 Sm\n0.989902 0.200065 0.586572 Sm\n0.402169 0.820151 0.426576 Co\n0.179849 0.597831 0.073424 Co\n0.597831 0.179849 0.573424 Co\n0.820151 0.402169 0.926576 Co\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sm",
"Co"
],
"chemical_system": "Co-Sm",
"density": 7.831936443454691,
"density_atomic": 0.03796342709243944,
"volume": 368.77597920521123,
"volume_molar": 15.86300611200439,
"formula_full": "Sm10 Co4",
"formula_reduced": "Sm5Co2",
"formula_anonymous": "A2B5",
"energy": -77.07459136,
"energy_per_atom": -5.505327954285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.07459136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.570000Z",
"spacegroup": 15
},
{
"id": "mp-1202725",
"created_at": "2022-09-04T14:39:32.743364Z",
"structure_string": "Na4 Zn4 B12 H48\n1.0\n0.000000 -4.776773 0.000000\n-8.313983 0.000000 1.458349\n-0.346632 0.000000 -18.003012\nNa Zn B H\n4 4 12 48\ndirect\n0.135943 0.315708 0.158475 Na\n0.635943 0.684292 0.341525 Na\n0.864057 0.684292 0.841525 Na\n0.364057 0.315708 0.658475 Na\n0.745456 0.793672 0.104843 Zn\n0.245456 0.206328 0.395157 Zn\n0.254544 0.206328 0.895157 Zn\n0.754544 0.793672 0.604843 Zn\n0.119126 0.248527 0.512746 B\n0.619126 0.751474 0.987254 B\n0.880874 0.751474 0.487254 B\n0.380874 0.248527 0.012746 B\n0.769393 0.578336 0.667001 B\n0.269393 0.421664 0.832999 B\n0.230607 0.421664 0.332999 B\n0.730607 0.578336 0.167001 B\n0.000913 0.005472 0.158164 B\n0.500913 0.994528 0.341836 B\n0.999087 0.994528 0.841836 B\n0.499087 0.005472 0.658164 B\n0.016551 0.189548 0.564094 H\n0.516551 0.810452 0.935906 H\n0.983449 0.810452 0.435906 H\n0.483449 0.189548 0.064094 H\n0.999291 0.368783 0.502073 H\n0.499291 0.631217 0.997927 H\n0.000709 0.631217 0.497927 H\n0.500709 0.368783 0.002073 H\n0.374767 0.265185 0.520335 H\n0.874767 0.734815 0.979665 H\n0.625233 0.734815 0.479665 H\n0.125233 0.265185 0.020335 H\n0.062892 0.126804 0.463983 H\n0.562892 0.873196 0.036017 H\n0.937108 0.873196 0.536017 H\n0.437108 0.126804 0.963983 H\n0.962058 0.678621 0.678313 H\n0.462058 0.321379 0.821687 H\n0.037942 0.321379 0.321687 H\n0.537942 0.678621 0.178313 H\n0.605375 0.598494 0.719617 H\n0.105375 0.401506 0.780383 H\n0.394625 0.401506 0.280383 H\n0.894625 0.598494 0.219617 H\n0.632976 0.587531 0.608467 H\n0.132976 0.412469 0.891533 H\n0.367024 0.412469 0.391533 H\n0.867024 0.587531 0.108467 H\n0.875747 0.446101 0.655190 H\n0.375747 0.553899 0.844810 H\n0.124253 0.553899 0.344810 H\n0.624253 0.446101 0.155190 H\n0.198338 0.957504 0.118301 H\n0.698338 0.042496 0.381700 H\n0.801662 0.042496 0.881699 H\n0.301662 0.957504 0.618301 H\n0.077580 0.081415 0.217536 H\n0.577580 0.918585 0.282464 H\n0.922420 0.918585 0.782464 H\n0.422420 0.081415 0.717536 H\n0.831898 0.080446 0.126595 H\n0.331898 0.919554 0.373405 H\n0.168102 0.919554 0.873405 H\n0.668102 0.080446 0.626595 H\n0.890236 0.895247 0.188290 H\n0.390236 0.104753 0.311710 H\n0.109764 0.104753 0.811710 H\n0.609764 0.895247 0.688290 H\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Na",
"Zn",
"B",
"H"
],
"chemical_system": "B-H-Na-Zn",
"density": 1.23074832774909,
"density_atomic": 0.09478851378503761,
"volume": 717.3864984760825,
"volume_molar": 6.353238931097786,
"formula_full": "Na4 Zn4 B12 H48",
"formula_reduced": "NaZn(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -269.57522889,
"energy_per_atom": -3.9643416013235293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.98322889,
"band_gap": 5.4504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.296000Z",
"spacegroup": 14
},
{
"id": "mp-14526",
"created_at": "2022-09-04T14:39:43.547113Z",
"structure_string": "Na8 Hf4 Ge6 O24\n1.0\n8.030507 -4.764204 0.000000\n8.030507 4.764204 0.000000\n5.204081 0.000000 7.752691\nNa Hf Ge O\n8 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.370846 0.129154 0.750000 Na\n0.129154 0.750000 0.370846 Na\n0.750000 0.370846 0.129154 Na\n0.250000 0.629154 0.870846 Na\n0.870846 0.250000 0.629154 Na\n0.500000 0.500000 0.500000 Na\n0.629154 0.870846 0.250000 Na\n0.356145 0.356145 0.356145 Hf\n0.856145 0.856145 0.856145 Hf\n0.643855 0.643855 0.643855 Hf\n0.143855 0.143855 0.143855 Hf\n0.957311 0.542689 0.250000 Ge\n0.750000 0.042689 0.457311 Ge\n0.250000 0.957311 0.542689 Ge\n0.042689 0.457311 0.750000 Ge\n0.457311 0.750000 0.042689 Ge\n0.542689 0.250000 0.957311 Ge\n0.706599 0.863139 0.490258 O\n0.490258 0.706599 0.863139 O\n0.863139 0.490258 0.706599 O\n0.793401 0.009742 0.636861 O\n0.636861 0.793401 0.009742 O\n0.009742 0.636861 0.793401 O\n0.293401 0.136861 0.509742 O\n0.509742 0.293401 0.136861 O\n0.136861 0.509742 0.293401 O\n0.206599 0.990258 0.363139 O\n0.363139 0.206599 0.990258 O\n0.990258 0.363139 0.206599 O\n0.424071 0.761846 0.561212 O\n0.561212 0.424071 0.761846 O\n0.761846 0.561212 0.424071 O\n0.075929 0.938788 0.738154 O\n0.738154 0.075929 0.938788 O\n0.938788 0.738154 0.075929 O\n0.061212 0.261846 0.924071 O\n0.261846 0.924071 0.061212 O\n0.924071 0.061212 0.261846 O\n0.238154 0.438788 0.575929 O\n0.438788 0.575929 0.238154 O\n0.575929 0.238154 0.438788 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Ge",
"O"
],
"chemical_system": "Ge-Hf-Na-O",
"density": 4.808189521637596,
"density_atomic": 0.07080004043891809,
"volume": 593.2200001528955,
"volume_molar": 8.505843672780854,
"formula_full": "Na8 Hf4 Ge6 O24",
"formula_reduced": "Na4Hf2(GeO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -309.64026609,
"energy_per_atom": -7.372387287857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.15226609,
"band_gap": 3.6827,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.769000Z",
"spacegroup": 167
},
{
"id": "mp-1196816",
"created_at": "2022-09-04T14:39:41.170255Z",
"structure_string": "K10 In6 F28\n1.0\n8.058968 0.000000 0.000000\n0.000000 8.058968 0.000000\n0.000000 0.000000 12.135440\nK In F\n10 6 28\ndirect\n0.714372 0.214372 0.250000 K\n0.285628 0.785628 0.250000 K\n0.785628 0.714372 0.750000 K\n0.214372 0.285628 0.750000 K\n0.214372 0.285628 0.250000 K\n0.785628 0.714372 0.250000 K\n0.714372 0.214372 0.750000 K\n0.285628 0.785628 0.750000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.748526 0.587515 0.500000 F\n0.251474 0.412485 0.500000 F\n0.751474 0.087515 0.000000 F\n0.248526 0.912485 0.000000 F\n0.587515 0.251474 0.500000 F\n0.412485 0.748526 0.500000 F\n0.087515 0.248526 0.000000 F\n0.912485 0.751474 0.000000 F\n0.680776 0.953494 0.380008 F\n0.319224 0.046506 0.380008 F\n0.819224 0.453494 0.880008 F\n0.180776 0.546506 0.880008 F\n0.953494 0.319224 0.380008 F\n0.046506 0.680776 0.380008 F\n0.453494 0.180776 0.880008 F\n0.546506 0.819224 0.880008 F\n0.319224 0.046506 0.619992 F\n0.680776 0.953494 0.619992 F\n0.180776 0.546506 0.119992 F\n0.819224 0.453494 0.119992 F\n0.046506 0.680776 0.619992 F\n0.953494 0.319224 0.619992 F\n0.546506 0.819224 0.119992 F\n0.453494 0.180776 0.119992 F\n0.500000 0.500000 0.328020 F\n0.000000 0.000000 0.828020 F\n0.500000 0.500000 0.671980 F\n0.000000 0.000000 0.171980 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"K",
"In",
"F"
],
"chemical_system": "F-In-K",
"density": 3.395926885853726,
"density_atomic": 0.05582622820036828,
"volume": 788.1599996703652,
"volume_molar": 10.787296498673847,
"formula_full": "K10 In6 F28",
"formula_reduced": "K5In3F14",
"formula_anonymous": "A3B5C14",
"energy": -212.59016829,
"energy_per_atom": -4.8315947338636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.65416829,
"band_gap": 4.6571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.566000Z",
"spacegroup": 128
},
{
"id": "mp-645700",
"created_at": "2022-09-04T14:39:32.700912Z",
"structure_string": "Ba14 Na11 Li5 N6\n1.0\n0.000000 8.950113 8.950113\n8.950113 0.000000 8.950113\n8.950113 8.950113 0.000000\nBa Na Li N\n14 11 5 6\ndirect\n0.035368 0.035368 0.464632 Ba\n0.647613 0.647613 0.647613 Ba\n0.057161 0.647613 0.647613 Ba\n0.853247 0.853247 0.853247 Ba\n0.440260 0.853247 0.853247 Ba\n0.853247 0.440260 0.853247 Ba\n0.035368 0.464632 0.464632 Ba\n0.464632 0.035368 0.464632 Ba\n0.035368 0.464632 0.035368 Ba\n0.647613 0.057161 0.647613 Ba\n0.853247 0.853247 0.440260 Ba\n0.464632 0.035368 0.035368 Ba\n0.647613 0.647613 0.057161 Ba\n0.464632 0.464632 0.035368 Ba\n0.420310 0.739071 0.420310 Na\n0.760357 0.760357 0.239643 Na\n0.420310 0.420310 0.420310 Na\n0.760357 0.239643 0.239643 Na\n0.239643 0.239643 0.760357 Na\n0.250000 0.250000 0.250000 Na\n0.239643 0.760357 0.760357 Na\n0.739071 0.420310 0.420310 Na\n0.239643 0.760357 0.239643 Na\n0.760357 0.239643 0.760357 Na\n0.420310 0.420310 0.739071 Na\n0.106973 0.106973 0.106973 Li\n0.679080 0.106973 0.106973 Li\n0.106973 0.679080 0.106973 Li\n0.106973 0.106973 0.679080 Li\n0.750000 0.750000 0.750000 Li\n0.895447 0.604553 0.604553 N\n0.604553 0.895447 0.895447 N\n0.604553 0.895447 0.604553 N\n0.895447 0.895447 0.604553 N\n0.604553 0.604553 0.895447 N\n0.895447 0.604553 0.895447 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.656848801757371,
"density_atomic": 0.02510654485045258,
"volume": 1433.8890601806982,
"volume_molar": 23.986338207311874,
"formula_full": "Ba14 Na11 Li5 N6",
"formula_reduced": "Ba14Na11Li5N6",
"formula_anonymous": "A5B6C11D14",
"energy": -110.07820159,
"energy_per_atom": -3.057727821944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.91220159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6154316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.769000Z",
"spacegroup": 216
},
{
"id": "mp-560222",
"created_at": "2022-09-04T14:39:46.410923Z",
"structure_string": "Na36 S12 O48 F12\n1.0\n7.038471 0.000000 0.000000\n0.000000 11.642030 0.000000\n0.000000 5.476089 17.487764\nNa S O F\n36 12 48 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.250000 0.697080 0.350387 Na\n0.750000 0.302920 0.649613 Na\n0.250000 0.126460 0.117306 Na\n0.750000 0.873540 0.882694 Na\n0.250000 0.604324 0.615766 Na\n0.750000 0.395676 0.384234 Na\n0.250000 0.184683 0.852698 Na\n0.750000 0.815317 0.147302 Na\n0.250000 0.091228 0.393284 Na\n0.750000 0.908772 0.606716 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.250000 0.562895 0.892849 Na\n0.750000 0.437105 0.107151 Na\n0.473484 0.967598 0.279488 Na\n0.973484 0.032402 0.720512 Na\n0.526516 0.032402 0.720512 Na\n0.026516 0.967598 0.279488 Na\n0.481804 0.809084 0.465475 Na\n0.981804 0.190916 0.534525 Na\n0.518196 0.190916 0.534525 Na\n0.018196 0.809084 0.465475 Na\n0.499384 0.265299 0.245296 Na\n0.999384 0.734701 0.754704 Na\n0.500616 0.734701 0.754704 Na\n0.000616 0.265299 0.245296 Na\n0.477370 0.448796 0.774241 Na\n0.977370 0.551204 0.225759 Na\n0.522630 0.551204 0.225759 Na\n0.022630 0.448796 0.774241 Na\n0.476955 0.292032 0.970256 Na\n0.976955 0.707968 0.029744 Na\n0.523045 0.707968 0.029744 Na\n0.023045 0.292032 0.970256 Na\n0.250000 0.806669 0.161615 S\n0.750000 0.193331 0.838385 S\n0.250000 0.919275 0.596736 S\n0.750000 0.080725 0.403264 S\n0.250000 0.299044 0.653578 S\n0.750000 0.700956 0.346422 S\n0.250000 0.455876 0.085439 S\n0.750000 0.544124 0.914561 S\n0.250000 0.386667 0.374747 S\n0.750000 0.613333 0.625253 S\n0.250000 0.880583 0.869826 S\n0.750000 0.119417 0.130174 S\n0.422744 0.819914 0.112679 O\n0.922744 0.180086 0.887321 O\n0.577256 0.180086 0.887321 O\n0.077256 0.819914 0.112679 O\n0.423488 0.907445 0.645531 O\n0.923488 0.092555 0.354469 O\n0.576512 0.092555 0.354469 O\n0.076512 0.907445 0.645531 O\n0.423520 0.225641 0.652776 O\n0.923520 0.774359 0.347224 O\n0.576480 0.774359 0.347224 O\n0.076480 0.225641 0.652776 O\n0.423227 0.445886 0.133842 O\n0.923227 0.554114 0.866158 O\n0.576773 0.554114 0.866158 O\n0.076773 0.445886 0.133842 O\n0.250000 0.901337 0.201308 O\n0.750000 0.098663 0.798692 O\n0.250000 0.821643 0.559343 O\n0.750000 0.178357 0.440657 O\n0.250000 0.337449 0.724499 O\n0.750000 0.662551 0.275501 O\n0.250000 0.357906 0.048270 O\n0.750000 0.642094 0.951730 O\n0.250000 0.684419 0.219609 O\n0.750000 0.315581 0.780391 O\n0.250000 0.039062 0.537230 O\n0.750000 0.960938 0.462770 O\n0.250000 0.405882 0.584664 O\n0.750000 0.594118 0.415336 O\n0.250000 0.575975 0.024975 O\n0.750000 0.424025 0.975025 O\n0.422956 0.871609 0.918294 O\n0.922956 0.128391 0.081706 O\n0.577044 0.128391 0.081706 O\n0.077044 0.871609 0.918294 O\n0.250000 0.999131 0.808419 O\n0.750000 0.000869 0.191581 O\n0.250000 0.780907 0.834013 O\n0.750000 0.219093 0.165987 O\n0.422863 0.461240 0.375275 O\n0.922863 0.538760 0.624725 O\n0.577137 0.538760 0.624725 O\n0.077137 0.461240 0.375275 O\n0.250000 0.277838 0.443082 O\n0.750000 0.722162 0.556918 O\n0.250000 0.348852 0.303556 O\n0.750000 0.651148 0.696444 O\n0.250000 0.642879 0.480171 F\n0.750000 0.357121 0.519829 F\n0.250000 0.904172 0.377766 F\n0.750000 0.095828 0.622234 F\n0.250000 0.134751 0.239003 F\n0.750000 0.865249 0.760997 F\n0.250000 0.124119 0.990469 F\n0.750000 0.875881 0.009531 F\n0.250000 0.605569 0.743724 F\n0.750000 0.394431 0.256276 F\n0.250000 0.373157 0.875654 F\n0.750000 0.626843 0.124346 F\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Na",
"S",
"O",
"F"
],
"chemical_system": "F-Na-O-S",
"density": 2.5590476949676146,
"density_atomic": 0.07536720887985733,
"volume": 1432.983940962475,
"volume_molar": 7.990399073421809,
"formula_full": "Na36 S12 O48 F12",
"formula_reduced": "Na3SO4F",
"formula_anonymous": "ABC3D4",
"energy": -614.91279156,
"energy_per_atom": -5.693636958888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.39279156,
"band_gap": 5.1016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.727000Z",
"spacegroup": 11
},
{
"id": "mp-1197988",
"created_at": "2022-09-04T14:39:37.914329Z",
"structure_string": "Rb8 Zr1 Mo6 O24\n1.0\n9.634656 5.096384 0.000000\n-9.634656 5.096384 0.000000\n0.000000 2.469848 7.688741\nRb Zr Mo O\n8 1 6 24\ndirect\n0.208033 0.208033 0.349869 Rb\n0.791967 0.791967 0.650131 Rb\n0.663511 0.336489 0.500000 Rb\n0.336489 0.663511 0.500000 Rb\n0.863433 0.517446 0.894300 Rb\n0.517446 0.863433 0.894300 Rb\n0.136567 0.482554 0.105700 Rb\n0.482554 0.136567 0.105700 Rb\n0.000000 0.000000 0.000000 Zr\n0.943521 0.258127 0.708339 Mo\n0.258127 0.943521 0.708339 Mo\n0.056479 0.741873 0.291661 Mo\n0.741873 0.056479 0.291661 Mo\n0.388581 0.388581 0.793774 Mo\n0.611419 0.611419 0.206226 Mo\n0.935965 0.086604 0.805367 O\n0.086604 0.935965 0.805367 O\n0.064035 0.913396 0.194633 O\n0.913396 0.064035 0.194633 O\n0.760417 0.222224 0.772026 O\n0.222224 0.760417 0.772026 O\n0.239583 0.777776 0.227974 O\n0.777776 0.239583 0.227974 O\n0.068094 0.412158 0.791007 O\n0.412158 0.068094 0.791007 O\n0.931906 0.587842 0.208993 O\n0.587842 0.931906 0.208993 O\n0.018126 0.319033 0.477149 O\n0.319033 0.018126 0.477149 O\n0.981874 0.680967 0.522851 O\n0.680967 0.981874 0.522851 O\n0.415609 0.564384 0.804838 O\n0.564384 0.415609 0.804838 O\n0.584391 0.435616 0.195162 O\n0.435616 0.584391 0.195162 O\n0.217389 0.217389 0.969875 O\n0.782611 0.782611 0.030125 O\n0.350147 0.350147 0.594752 O\n0.649853 0.649853 0.405248 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zr",
"density": 3.8147216364193555,
"density_atomic": 0.051651272221034016,
"volume": 755.0636861974133,
"volume_molar": 11.659230259090494,
"formula_full": "Rb8 Zr1 Mo6 O24",
"formula_reduced": "Rb8Zr(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -289.71568079,
"energy_per_atom": -7.42860719974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.01568079,
"band_gap": 3.8611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.082000Z",
"spacegroup": 12
},
{
"id": "mp-8221",
"created_at": "2022-09-04T14:39:37.972472Z",
"structure_string": "Zr3 As3 Ru3\n1.0\n3.320601 -5.751450 0.000000\n3.320601 5.751450 0.000000\n0.000000 0.000000 3.944384\nZr As Ru\n3 3 3\ndirect\n0.417714 0.417714 0.500000 Zr\n0.582286 0.000000 0.500000 Zr\n0.000000 0.582286 0.500000 Zr\n0.000000 0.000000 0.500000 As\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.243703 0.000000 Ru\n0.243703 0.000000 0.000000 Ru\n0.756297 0.756297 0.000000 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"As",
"Ru"
],
"chemical_system": "As-Ru-Zr",
"density": 8.835455291988726,
"density_atomic": 0.05973643245240624,
"volume": 150.66182613383486,
"volume_molar": 10.081185823740002,
"formula_full": "Zr3 As3 Ru3",
"formula_reduced": "ZrAsRu",
"formula_anonymous": "ABC",
"energy": -75.14451364,
"energy_per_atom": -8.349390404444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.14451364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0208935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.041000Z",
"spacegroup": 189
},
{
"id": "mp-1200343",
"created_at": "2022-09-04T14:39:44.239819Z",
"structure_string": "K4 Ca8 Cd8 Sb12\n1.0\n0.000000 -4.842848 0.000000\n-12.485230 0.000000 0.000000\n0.000000 0.000000 -16.097909\nK Ca Cd Sb\n4 8 8 12\ndirect\n0.750000 0.089706 0.039297 K\n0.750000 0.589706 0.460703 K\n0.250000 0.910294 0.960703 K\n0.250000 0.410294 0.539297 K\n0.750000 0.399803 0.922650 Ca\n0.750000 0.899803 0.577350 Ca\n0.250000 0.600197 0.077350 Ca\n0.250000 0.100197 0.422650 Ca\n0.750000 0.143478 0.777275 Ca\n0.750000 0.643478 0.722725 Ca\n0.250000 0.856522 0.222725 Ca\n0.250000 0.356522 0.277275 Ca\n0.750000 0.201624 0.573029 Cd\n0.750000 0.701624 0.926971 Cd\n0.250000 0.798376 0.426971 Cd\n0.250000 0.298376 0.073029 Cd\n0.750000 0.123198 0.279234 Cd\n0.750000 0.623198 0.220766 Cd\n0.250000 0.876802 0.720766 Cd\n0.250000 0.376802 0.779234 Cd\n0.750000 0.418436 0.124562 Sb\n0.750000 0.918436 0.375438 Sb\n0.250000 0.581564 0.875438 Sb\n0.250000 0.081564 0.624562 Sb\n0.750000 0.389628 0.688861 Sb\n0.750000 0.889628 0.811139 Sb\n0.250000 0.610372 0.311139 Sb\n0.250000 0.110372 0.188861 Sb\n0.750000 0.790453 0.093125 Sb\n0.750000 0.290453 0.406875 Sb\n0.250000 0.209547 0.906875 Sb\n0.250000 0.709547 0.593125 Sb\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Ca",
"Cd",
"Sb"
],
"chemical_system": "Ca-Cd-K-Sb",
"density": 4.840683248954925,
"density_atomic": 0.032876314382326334,
"volume": 973.3451149014007,
"volume_molar": 18.317566531233155,
"formula_full": "K4 Ca8 Cd8 Sb12",
"formula_reduced": "KCa2Cd2Sb3",
"formula_anonymous": "AB2C2D3",
"energy": -100.22619638,
"energy_per_atom": -3.132068636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.92219638,
"band_gap": 0.0670999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.488000Z",
"spacegroup": 62
},
{
"id": "mp-3136",
"created_at": "2022-09-04T14:39:38.022046Z",
"structure_string": "Na1 Nb1 O3\n1.0\n4.009335 0.000000 0.000000\n0.000000 4.009335 0.000000\n0.000000 0.000000 4.009335\nNa Nb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 4.222756528581366,
"density_atomic": 0.07758057044318503,
"volume": 64.44912652017267,
"volume_molar": 7.762434235270577,
"formula_full": "Na1 Nb1 O3",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -40.28932754,
"energy_per_atom": -8.057865508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.22832754,
"band_gap": 1.5249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.718000Z",
"spacegroup": 221
},
{
"id": "mp-23966",
"created_at": "2022-09-04T14:39:46.512295Z",
"structure_string": "Mg2 H4 Se2 O10\n1.0\n4.120673 3.519529 0.000000\n-4.120673 3.519529 0.000000\n0.000000 3.431789 6.985282\nMg H Se O\n2 4 2 10\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.967773 0.867019 0.204122 H\n0.132981 0.032227 0.295878 H\n0.032227 0.132981 0.795878 H\n0.867019 0.967773 0.704122 H\n0.415425 0.584575 0.750000 Se\n0.584575 0.415425 0.250000 Se\n0.281684 0.679906 0.583253 O\n0.320094 0.718316 0.916747 O\n0.718316 0.320094 0.416747 O\n0.679906 0.281684 0.083253 O\n0.315545 0.249946 0.849121 O\n0.750054 0.684455 0.650879 O\n0.684455 0.750054 0.150879 O\n0.249946 0.315545 0.349121 O\n0.877233 0.122767 0.750000 O\n0.122767 0.877233 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 3.0369387054147983,
"density_atomic": 0.08883945095247366,
"volume": 202.61268847360887,
"volume_molar": 6.778678498611678,
"formula_full": "Mg2 H4 Se2 O10",
"formula_reduced": "MgH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -103.83555967,
"energy_per_atom": -5.768642203888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.96555967,
"band_gap": 3.4068,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.852000Z",
"spacegroup": 15
}
]
}