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=structure_string&page=10371",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=10369",
"results": [
{
"id": "mp-1079018",
"created_at": "2022-09-04T14:46:31.006355Z",
"structure_string": "Ta2 S4 N2\n1.0\n1.677221 -2.905033 0.000000\n1.677221 2.905033 0.000000\n0.000000 0.000000 17.475306\nTa S N\n2 4 2\ndirect\n0.000000 0.000000 0.249967 Ta\n0.000000 0.000000 0.749967 Ta\n0.333333 0.666667 0.340109 S\n0.666667 0.333333 0.840109 S\n0.333333 0.666667 0.160542 S\n0.666667 0.333333 0.660542 S\n0.666667 0.333333 0.499382 N\n0.333333 0.666667 0.999382 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"S",
"N"
],
"chemical_system": "N-S-Ta",
"density": 5.052711626391828,
"density_atomic": 0.04697792611869905,
"volume": 170.29274514559057,
"volume_molar": 12.819086020919414,
"formula_full": "Ta2 S4 N2",
"formula_reduced": "TaS2N",
"formula_anonymous": "ABC2",
"energy": -55.44077195,
"energy_per_atom": -6.93009649375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.70677195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5763897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.810000Z",
"spacegroup": 186
},
{
"id": "mp-1094038",
"created_at": "2022-09-04T14:42:13.204363Z",
"structure_string": "Ta2 S6\n1.0\n3.292856 -3.737310 0.000000\n3.292856 3.737310 0.000000\n0.000000 0.000000 5.342367\nTa S\n2 6\ndirect\n0.997450 0.997450 0.000000 Ta\n0.497450 0.497450 0.500000 Ta\n0.618678 0.618678 0.000000 S\n0.118678 0.118678 0.500000 S\n0.121636 0.518337 0.824657 S\n0.518337 0.121636 0.175343 S\n0.621636 0.018337 0.675343 S\n0.018337 0.621636 0.324657 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 6.999825962422403,
"density_atomic": 0.060840729165804554,
"volume": 131.49086327019876,
"volume_molar": 9.898206090838137,
"formula_full": "Ta2 S6",
"formula_reduced": "TaS3",
"formula_anonymous": "AB3",
"energy": -51.27266112,
"energy_per_atom": -6.40908264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.25466112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.954000Z",
"spacegroup": 41
},
{
"id": "mp-11697",
"created_at": "2022-09-04T14:44:58.987290Z",
"structure_string": "Ta2 Sb4\n1.0\n1.846218 5.174580 0.000000\n-1.846218 5.174580 0.000000\n0.000000 4.245709 7.236712\nTa Sb\n2 4\ndirect\n0.150727 0.150727 0.311397 Ta\n0.849273 0.849273 0.688603 Ta\n0.851589 0.851589 0.034779 Sb\n0.148411 0.148411 0.965221 Sb\n0.594761 0.594761 0.612468 Sb\n0.405239 0.405239 0.387532 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Sb"
],
"chemical_system": "Sb-Ta",
"density": 10.195171926099409,
"density_atomic": 0.04339322007068357,
"volume": 138.2704484762032,
"volume_molar": 13.87806839453372,
"formula_full": "Ta2 Sb4",
"formula_reduced": "TaSb2",
"formula_anonymous": "AB2",
"energy": -41.86178846,
"energy_per_atom": -6.976964743333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.09378846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.122000Z",
"spacegroup": 12
},
{
"id": "mp-1217944",
"created_at": "2022-09-04T14:39:18.469282Z",
"structure_string": "Ta2 Sb6 O16\n1.0\n0.000000 -4.965201 -0.000845\n-5.580383 0.000000 0.000000\n0.000000 -0.001917 -11.950409\nTa Sb O\n2 6 16\ndirect\n0.501418 0.632814 0.642971 Ta\n0.001418 0.867186 0.142971 Ta\n0.503975 0.367139 0.145614 Sb\n0.003975 0.132861 0.645614 Sb\n0.545279 0.979161 0.893885 Sb\n0.451579 0.015681 0.394804 Sb\n0.045279 0.520839 0.393885 Sb\n0.951579 0.484319 0.894804 Sb\n0.657180 0.321330 0.989036 O\n0.338985 0.678592 0.491494 O\n0.157180 0.178670 0.489036 O\n0.838985 0.821408 0.991494 O\n0.338603 0.344624 0.304409 O\n0.663177 0.656629 0.801902 O\n0.838603 0.155376 0.804409 O\n0.163177 0.843371 0.301902 O\n0.708916 0.079712 0.198522 O\n0.289991 0.918650 0.701787 O\n0.208916 0.420288 0.698522 O\n0.789991 0.581350 0.201787 O\n0.217333 0.138223 0.096833 O\n0.783564 0.862422 0.592743 O\n0.717333 0.361777 0.596833 O\n0.283564 0.637578 0.092743 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 6.762372810804569,
"density_atomic": 0.07248157856417843,
"volume": 331.11861628053987,
"volume_molar": 8.308512147907662,
"formula_full": "Ta2 Sb6 O16",
"formula_reduced": "TaSb3O8",
"formula_anonymous": "AB3C8",
"energy": -182.20111291,
"energy_per_atom": -7.591713037916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.20911291,
"band_gap": 2.3703000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.608000Z",
"spacegroup": 7
},
{
"id": "mp-1247523",
"created_at": "2022-09-04T14:42:41.398628Z",
"structure_string": "Ta2 Se2 N2\n1.0\n3.647561 0.000000 0.000000\n0.000000 3.647561 0.000000\n0.000000 0.000000 6.379896\nTa Se N\n2 2 2\ndirect\n0.500000 0.000000 0.172940 Ta\n0.000000 0.500000 0.827060 Ta\n0.500000 0.000000 0.620034 Se\n0.000000 0.500000 0.379966 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"Se",
"N"
],
"chemical_system": "N-Se-Ta",
"density": 10.717056403240704,
"density_atomic": 0.07068585638867238,
"volume": 84.88261027791012,
"volume_molar": 8.519583786163292,
"formula_full": "Ta2 Se2 N2",
"formula_reduced": "TaSeN",
"formula_anonymous": "ABC",
"energy": -53.22074757,
"energy_per_atom": -8.870124595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.55474757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.938000Z",
"spacegroup": 129
},
{
"id": "mp-13870",
"created_at": "2022-09-04T14:48:15.688614Z",
"structure_string": "Ta2 Se4\n1.0\n13.641556 -1.746707 0.000000\n13.641556 1.746707 0.000000\n13.417902 0.000000 3.017108\nTa Se\n2 4\ndirect\n0.916830 0.916830 0.916830 Ta\n0.083127 0.083127 0.083127 Ta\n0.624154 0.624154 0.624154 Se\n0.457374 0.457374 0.457374 Se\n0.209498 0.209498 0.209498 Se\n0.375617 0.375617 0.375617 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.827168366870945,
"density_atomic": 0.04172981193184091,
"volume": 143.78210018775204,
"volume_molar": 14.43126743498442,
"formula_full": "Ta2 Se4",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -44.4088666,
"energy_per_atom": -7.401477766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.5208666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.989000Z",
"spacegroup": 160
},
{
"id": "mp-500",
"created_at": "2022-09-04T14:46:09.559126Z",
"structure_string": "Ta2 Se4\n1.0\n1.737111 -3.008764 0.000000\n1.737111 3.008764 0.000000\n0.000000 0.000000 13.703180\nTa Se\n2 4\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.372816 Se\n0.666667 0.333333 0.627184 Se\n0.666667 0.333333 0.872816 Se\n0.333333 0.666667 0.127184 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.856741170243506,
"density_atomic": 0.04188747655143152,
"volume": 143.24090382080914,
"volume_molar": 14.376948089975574,
"formula_full": "Ta2 Se4",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -44.44910157,
"energy_per_atom": -7.408183595000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.56110157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7812088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.858000Z",
"spacegroup": 194
},
{
"id": "mp-1019276",
"created_at": "2022-09-04T14:48:11.976283Z",
"structure_string": "Ta2 Se4\n1.0\n1.737851 -3.010046 0.000000\n1.737851 3.010046 0.000000\n0.000000 0.000000 14.115642\nTa Se\n2 4\ndirect\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.868739 Se\n0.666667 0.333333 0.131261 Se\n0.666667 0.333333 0.368739 Se\n0.333333 0.666667 0.631261 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.620670727377046,
"density_atomic": 0.04062888918985391,
"volume": 147.67816988455485,
"volume_molar": 14.822312103733038,
"formula_full": "Ta2 Se4",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -44.45710515,
"energy_per_atom": -7.409517524999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.56910515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8338493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.476000Z",
"spacegroup": 194
},
{
"id": "mp-1208434",
"created_at": "2022-09-04T14:47:19.984916Z",
"structure_string": "Ta2 Si1 As2\n1.0\n2.723493 0.000000 0.000000\n0.000000 2.723493 0.000000\n0.000000 0.000000 13.421393\nTa Si As\n2 1 2\ndirect\n0.500000 0.500000 0.189333 Ta\n0.500000 0.500000 0.810667 Ta\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.605915 As\n0.500000 0.500000 0.394085 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ta",
"Si",
"As"
],
"chemical_system": "As-Si-Ta",
"density": 9.004332762227735,
"density_atomic": 0.050224992919692964,
"volume": 99.5520299623482,
"volume_molar": 11.990326747539969,
"formula_full": "Ta2 Si1 As2",
"formula_reduced": "Ta2SiAs2",
"formula_anonymous": "AB2C2",
"energy": -35.646759180000004,
"energy_per_atom": -7.1293518360000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.71775918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.843000Z",
"spacegroup": 123
},
{
"id": "mp-5031",
"created_at": "2022-09-04T14:45:15.154410Z",
"structure_string": "Ta2 Si2 As2\n1.0\n3.520590 0.000000 0.000000\n0.000000 3.520590 0.000000\n0.000000 0.000000 7.914163\nTa Si As\n2 2 2\ndirect\n0.500000 0.000000 0.253879 Ta\n0.000000 0.500000 0.746121 Ta\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.611265 As\n0.000000 0.500000 0.388735 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"Si",
"As"
],
"chemical_system": "As-Si-Ta",
"density": 9.613747025921608,
"density_atomic": 0.06116674323634546,
"volume": 98.09252025755693,
"volume_molar": 9.84544940823599,
"formula_full": "Ta2 Si2 As2",
"formula_reduced": "TaSiAs",
"formula_anonymous": "ABC",
"energy": -46.81431879,
"energy_per_atom": -7.8023864650000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.95631879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.307000Z",
"spacegroup": 129
},
{
"id": "mp-570584",
"created_at": "2022-09-04T14:44:30.022049Z",
"structure_string": "Ta2 Si4 H70 C24 N8\n1.0\n8.337765 -0.008263 0.360414\n3.789589 8.947830 3.278683\n0.002809 -0.005020 14.747792\nTa Si H C N\n2 4 70 24 8\ndirect\n0.194090 0.077288 0.189895 Ta\n0.805910 0.922712 0.810105 Ta\n0.442146 0.765844 0.230175 Si\n0.557854 0.234156 0.769825 Si\n0.819807 0.212673 0.608008 Si\n0.180193 0.787327 0.391992 Si\n0.057709 0.297655 0.358704 H\n0.429514 0.272937 0.034326 H\n0.094564 0.570105 0.463653 H\n0.905436 0.429895 0.536347 H\n0.966276 0.030225 0.404437 H\n0.212484 0.249090 0.932583 H\n0.019164 0.370107 0.230687 H\n0.357038 0.094508 0.424899 H\n0.323395 0.846536 0.511385 H\n0.987011 0.752407 0.019266 H\n0.293211 0.783412 0.804380 H\n0.382254 0.945727 0.057553 H\n0.050604 0.416606 0.942780 H\n0.033724 0.969775 0.595563 H\n0.640954 0.684028 0.858860 H\n0.901439 0.880966 0.464828 H\n0.458810 0.671886 0.499245 H\n0.690015 0.758861 0.325059 H\n0.523641 0.838685 0.668737 H\n0.570486 0.727063 0.965674 H\n0.806434 0.618707 0.711431 H\n0.295515 0.662712 0.141182 H\n0.467728 0.982283 0.353294 H\n0.476359 0.161316 0.331263 H\n0.706789 0.216588 0.195620 H\n0.525806 0.977423 0.125036 H\n0.280666 0.519016 0.399607 H\n0.724050 0.313786 0.432314 H\n0.704485 0.337288 0.858818 H\n0.868038 0.959400 0.337639 H\n0.928992 0.373435 0.663773 H\n0.541190 0.328114 0.500755 H\n0.309985 0.241139 0.674941 H\n0.474194 0.022577 0.874964 H\n0.525597 0.570492 0.150952 H\n0.407254 0.524573 0.250931 H\n0.592746 0.475427 0.749069 H\n0.763317 0.623570 0.265606 H\n0.071008 0.626565 0.336227 H\n0.742462 0.553880 0.973795 H\n0.642962 0.905492 0.575101 H\n0.193566 0.381293 0.288569 H\n0.676605 0.153464 0.488615 H\n0.275950 0.686214 0.567686 H\n0.012989 0.247593 0.980734 H\n0.942291 0.702345 0.641296 H\n0.257538 0.446120 0.026205 H\n0.236683 0.376430 0.734394 H\n0.474403 0.429508 0.849048 H\n0.168235 0.049734 0.812893 H\n0.532272 0.017717 0.646706 H\n0.949396 0.583394 0.057220 H\n0.098561 0.119034 0.535172 H\n0.730792 0.289129 0.071052 H\n0.835425 0.325578 0.157203 H\n0.832879 0.038698 0.061740 H\n0.658415 0.589109 0.372900 H\n0.167121 0.961302 0.938260 H\n0.980836 0.629893 0.769313 H\n0.831765 0.950266 0.187107 H\n0.027781 0.896869 0.130444 H\n0.341585 0.410891 0.627100 H\n0.131962 0.040600 0.662361 H\n0.787516 0.750910 0.067417 H\n0.359046 0.315972 0.141140 H\n0.617746 0.054273 0.942447 H\n0.719334 0.480984 0.600393 H\n0.269208 0.710871 0.928948 H\n0.164575 0.674422 0.842797 H\n0.972219 0.103131 0.869556 H\n0.581602 0.061301 0.869593 C\n0.910233 0.992648 0.131881 C\n0.041332 0.072293 0.599899 C\n0.199932 0.759730 0.856213 C\n0.414284 0.617347 0.189899 C\n0.878861 0.689962 0.709218 C\n0.585716 0.382653 0.810101 C\n0.608137 0.902572 0.648769 C\n0.112182 0.294158 0.978540 C\n0.314059 0.326164 0.069421 C\n0.657647 0.676151 0.305691 C\n0.323238 0.744168 0.502555 C\n0.685941 0.673836 0.930579 C\n0.121139 0.310038 0.290782 C\n0.887818 0.705842 0.021460 C\n0.089767 0.007352 0.868119 C\n0.342353 0.323849 0.694309 C\n0.154641 0.609434 0.398083 C\n0.845359 0.390566 0.601917 C\n0.800068 0.240270 0.143787 C\n0.418398 0.938699 0.130407 C\n0.676762 0.255832 0.497445 C\n0.958668 0.927707 0.400101 C\n0.391863 0.097428 0.351231 C\n0.812951 0.741344 0.924795 N\n0.236337 0.165635 0.284259 N\n0.953681 0.105962 0.151897 N\n0.266610 0.856662 0.286773 N\n0.046319 0.894038 0.848103 N\n0.187049 0.258656 0.075205 N\n0.763663 0.834365 0.715741 N\n0.733390 0.143338 0.713227 N\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ta",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Ta",
"density": 1.425621458216687,
"density_atomic": 0.09810684257856862,
"volume": 1100.840646395367,
"volume_molar": 6.138349376779895,
"formula_full": "Ta2 Si4 H70 C24 N8",
"formula_reduced": "TaSi2H35(C3N)4",
"formula_anonymous": "AB2C4D12E35",
"energy": -595.50719069,
"energy_per_atom": -5.513955469351852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.61919069,
"band_gap": 3.2973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.764000Z",
"spacegroup": 2
},
{
"id": "mp-657794",
"created_at": "2022-09-04T14:40:23.760471Z",
"structure_string": "Ta2 Si4 H70 C24 N8\n1.0\n-8.345555 0.000000 0.000000\n3.918787 9.477211 0.000000\n-0.639715 -4.833928 -13.918380\nTa Si H C N\n2 4 70 24 8\ndirect\n0.805910 0.267183 0.810105 Ta\n0.194090 0.732817 0.189895 Ta\n0.557854 0.996019 0.769825 Si\n0.442146 0.003981 0.230175 Si\n0.180193 0.820681 0.391992 Si\n0.819807 0.179319 0.608008 Si\n0.942291 0.656359 0.641296 H\n0.570486 0.307263 0.965674 H\n0.905436 0.033758 0.536347 H\n0.094564 0.966242 0.463653 H\n0.033724 0.434662 0.595563 H\n0.787516 0.181673 0.067417 H\n0.980836 0.600794 0.769313 H\n0.642962 0.519407 0.575101 H\n0.676605 0.357921 0.488615 H\n0.012989 0.771673 0.980734 H\n0.706789 0.587792 0.195620 H\n0.617746 0.003280 0.942447 H\n0.949396 0.359386 0.057220 H\n0.966276 0.565338 0.404437 H\n0.359046 0.542888 0.141140 H\n0.098561 0.345794 0.535172 H\n0.541190 0.171131 0.500755 H\n0.309985 0.083920 0.674941 H\n0.476359 0.507422 0.331263 H\n0.429514 0.692737 0.034326 H\n0.193566 0.330138 0.288569 H\n0.704485 0.803894 0.858818 H\n0.532272 0.335577 0.646706 H\n0.523641 0.492578 0.668737 H\n0.293211 0.412208 0.804380 H\n0.474194 0.102459 0.874964 H\n0.719334 0.918623 0.600393 H\n0.275950 0.746100 0.567686 H\n0.295515 0.196106 0.141182 H\n0.131962 0.297039 0.662361 H\n0.071008 0.037208 0.336227 H\n0.458810 0.828869 0.499245 H\n0.690015 0.916080 0.325059 H\n0.525806 0.897541 0.125036 H\n0.474403 0.721444 0.849048 H\n0.592746 0.775504 0.749069 H\n0.407254 0.224496 0.250931 H\n0.236683 0.889176 0.734394 H\n0.928992 0.962792 0.663773 H\n0.257538 0.527675 0.026205 H\n0.357038 0.480593 0.424899 H\n0.806434 0.669862 0.711431 H\n0.323395 0.642079 0.511385 H\n0.724050 0.253900 0.432314 H\n0.987011 0.228327 0.019266 H\n0.057709 0.343641 0.358704 H\n0.742462 0.472325 0.973795 H\n0.763317 0.110824 0.265606 H\n0.525597 0.278556 0.150952 H\n0.831765 0.862627 0.187107 H\n0.467728 0.664423 0.353294 H\n0.050604 0.640614 0.942780 H\n0.901439 0.654206 0.464828 H\n0.269208 0.360181 0.928948 H\n0.164575 0.482781 0.842797 H\n0.167121 0.100438 0.938260 H\n0.341585 0.962009 0.627100 H\n0.832879 0.899562 0.061740 H\n0.019164 0.399206 0.230687 H\n0.168235 0.137373 0.812893 H\n0.972219 0.027313 0.869556 H\n0.658415 0.037991 0.372900 H\n0.868038 0.702961 0.337639 H\n0.212484 0.818327 0.932583 H\n0.640954 0.457112 0.858860 H\n0.382254 0.996720 0.057553 H\n0.280666 0.081377 0.399607 H\n0.730792 0.639819 0.071052 H\n0.835425 0.517219 0.157203 H\n0.027781 0.972687 0.130444 H\n0.418398 0.930894 0.130407 C\n0.089767 0.124529 0.868119 C\n0.958668 0.672192 0.400101 C\n0.800068 0.615943 0.143787 C\n0.585716 0.807246 0.810101 C\n0.121139 0.399180 0.290782 C\n0.414284 0.192754 0.189899 C\n0.391863 0.551341 0.351231 C\n0.887818 0.272698 0.021460 C\n0.685941 0.395585 0.930579 C\n0.342353 0.981842 0.694309 C\n0.676762 0.246723 0.497445 C\n0.314059 0.604415 0.069421 C\n0.878861 0.600820 0.709218 C\n0.112182 0.727302 0.978540 C\n0.910233 0.875471 0.131881 C\n0.657647 0.018158 0.305691 C\n0.845359 0.007517 0.601917 C\n0.154641 0.992483 0.398083 C\n0.199932 0.384057 0.856213 C\n0.581602 0.069106 0.869593 C\n0.323238 0.753277 0.502555 C\n0.041332 0.327808 0.599899 C\n0.608137 0.448659 0.648769 C\n0.187049 0.666139 0.075205 N\n0.763663 0.449894 0.715741 N\n0.046319 0.257859 0.848103 N\n0.733390 0.143435 0.713227 N\n0.953681 0.742141 0.151897 N\n0.812951 0.333861 0.924795 N\n0.236337 0.550106 0.284259 N\n0.266610 0.856565 0.286773 N\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ta",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Ta",
"density": 1.425621437724671,
"density_atomic": 0.09810684116837172,
"volume": 1100.8406622189534,
"volume_molar": 6.138349465013103,
"formula_full": "Ta2 Si4 H70 C24 N8",
"formula_reduced": "TaSi2H35(C3N)4",
"formula_anonymous": "AB2C4D12E35",
"energy": -478.81144962,
"energy_per_atom": -4.433439348333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.92344962,
"band_gap": 0.7052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.669000Z",
"spacegroup": 2
}
]
}