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=89",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=87",
"results": [
{
"id": "mp-1333943",
"created_at": "2022-09-04T14:46:55.582387Z",
"structure_string": "Li4 Ti4 Mn2 Cr4 P12 O48\n1.0\n8.622354 0.000000 0.000000\n4.311209 7.491567 0.000000\n4.251484 2.512136 14.094894\nLi Ti Mn Cr P O\n4 4 2 4 12 48\ndirect\n0.991331 0.987681 0.001587 Li\n0.510482 0.761211 0.750795 Li\n0.256364 0.429214 0.929435 Li\n0.640536 0.522504 0.625547 Li\n0.141035 0.788223 0.071722 Ti\n0.356146 0.958915 0.680177 Ti\n0.647441 0.030197 0.321133 Ti\n0.848925 0.210048 0.927823 Ti\n0.013040 0.503453 0.493596 Mn\n0.494954 0.250130 0.251243 Mn\n0.357837 0.466363 0.179625 Cr\n0.140558 0.283321 0.570401 Cr\n0.859098 0.715748 0.428182 Cr\n0.643856 0.538585 0.822076 Cr\n0.750407 0.725079 0.229739 P\n0.044208 0.165556 0.374795 P\n0.453732 0.231249 0.021584 P\n0.537989 0.268830 0.479722 P\n0.960355 0.336327 0.125103 P\n0.750242 0.234564 0.725845 P\n0.249721 0.769589 0.271134 P\n0.041671 0.665486 0.875458 P\n0.458561 0.725590 0.522420 P\n0.539068 0.768621 0.980896 P\n0.958356 0.834301 0.625563 P\n0.249364 0.269246 0.769262 P\n0.307454 0.629980 0.254948 O\n0.509292 0.637874 0.061000 O\n0.913183 0.807864 0.133712 O\n0.119754 0.342458 0.152478 O\n0.803799 0.681484 0.310653 O\n0.584836 0.542687 0.221232 O\n0.055199 0.278886 0.455732 O\n0.235994 0.266505 0.292678 O\n0.380720 0.308820 0.495601 O\n0.445244 0.297414 0.118083 O\n0.727852 0.441036 0.479852 O\n0.000704 0.528525 0.098175 O\n0.008241 0.979816 0.403994 O\n0.303316 0.124446 0.749501 O\n0.266655 0.053332 0.031955 O\n0.564964 0.204883 0.382149 O\n0.624184 0.201142 0.995937 O\n0.495971 0.128673 0.561321 O\n0.764049 0.233079 0.205395 O\n0.916505 0.310739 0.630755 O\n0.122430 0.846725 0.653387 O\n0.807735 0.199119 0.810008 O\n0.951816 0.237660 0.037824 O\n0.586275 0.048318 0.720545 O\n0.414203 0.956965 0.279363 O\n0.062764 0.773531 0.958309 O\n0.190859 0.809759 0.190108 O\n0.879939 0.151928 0.344225 O\n0.085441 0.691372 0.368252 O\n0.233518 0.766726 0.792566 O\n0.508261 0.866177 0.437649 O\n0.374820 0.805170 0.002984 O\n0.436780 0.798438 0.616496 O\n0.731991 0.946775 0.966335 O\n0.691767 0.869175 0.250965 O\n0.991337 0.018807 0.597134 O\n0.010228 0.475781 0.903202 O\n0.265328 0.557929 0.527049 O\n0.537304 0.689135 0.887436 O\n0.614546 0.682566 0.510563 O\n0.761130 0.725034 0.704537 O\n0.934910 0.713441 0.545993 O\n0.418052 0.453001 0.776821 O\n0.197485 0.316148 0.688494 O\n0.878931 0.654446 0.849697 O\n0.093924 0.203573 0.868445 O\n0.478133 0.363886 0.943105 O\n0.693895 0.377241 0.739991 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0581358862752013,
"density_atomic": 0.08127769680484846,
"volume": 910.4588701335551,
"volume_molar": 7.409339827209228,
"formula_full": "Li4 Ti4 Mn2 Cr4 P12 O48",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -341.51448942,
"energy_per_atom": -4.615060667837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.86248942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.546378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.702000Z",
"spacegroup": 1
},
{
"id": "mp-1206388",
"created_at": "2022-09-04T14:46:55.582601Z",
"structure_string": "Na1 Ag1 C2\n1.0\n3.782456 0.000000 0.000000\n0.000000 3.782456 0.000000\n0.000000 0.000000 5.347967\nNa Ag C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.383327 C\n0.000000 0.000000 0.616673 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Ag",
"C"
],
"chemical_system": "Ag-C-Na",
"density": 3.3612915261276712,
"density_atomic": 0.05227854634696073,
"volume": 76.51322156995178,
"volume_molar": 11.519334757382946,
"formula_full": "Na1 Ag1 C2",
"formula_reduced": "NaAgC2",
"formula_anonymous": "ABC2",
"energy": -20.94292291,
"energy_per_atom": -5.2357307275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.94292291,
"band_gap": 1.2033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.347000Z",
"spacegroup": 123
},
{
"id": "mp-780515",
"created_at": "2022-09-04T14:46:54.253208Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.666343 0.000000 0.000000\n-0.168237 5.564392 0.000000\n-0.083318 -2.670120 12.617906\nFe O F\n10 16 4\ndirect\n0.495114 0.489282 0.000454 Fe\n0.496779 0.902467 0.600416 Fe\n0.463370 0.708568 0.798178 Fe\n0.517442 0.084222 0.394576 Fe\n0.526051 0.289653 0.198781 Fe\n0.994539 0.396655 0.600267 Fe\n0.000793 0.805581 0.195630 Fe\n0.002302 0.189681 0.802943 Fe\n0.978468 0.619290 0.404690 Fe\n0.018041 0.011319 0.003729 Fe\n0.816201 0.053024 0.131646 O\n0.818227 0.855328 0.332947 O\n0.812442 0.247787 0.940361 O\n0.804016 0.645758 0.540834 O\n0.695087 0.156248 0.537977 O\n0.697631 0.353963 0.337909 O\n0.699354 0.553318 0.140456 O\n0.684033 0.958353 0.738866 O\n0.295649 0.643657 0.657163 O\n0.317166 0.042642 0.258772 O\n0.299665 0.445520 0.861646 O\n0.317337 0.249280 0.069204 O\n0.304700 0.849386 0.461333 O\n0.193167 0.943613 0.868182 O\n0.190169 0.745641 0.057974 O\n0.176934 0.154262 0.664558 O\n0.791397 0.465208 0.743655 F\n0.694475 0.752667 0.936674 F\n0.196369 0.343965 0.457017 F\n0.203082 0.543662 0.263163 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.513039914411223,
"density_atomic": 0.09156712762132348,
"volume": 327.6284926624019,
"volume_molar": 6.5767496659987055,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.66100917,
"energy_per_atom": -7.288700305666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.26100917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0062332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.915000Z",
"spacegroup": 1
},
{
"id": "mp-1020725",
"created_at": "2022-09-04T14:46:55.599367Z",
"structure_string": "Sr8 Li4 B24 O46\n1.0\n8.625234 0.000000 0.000000\n0.000000 6.532484 0.000000\n0.000000 3.254842 15.157422\nSr Li B O\n8 4 24 46\ndirect\n0.823986 0.969720 0.227356 Sr\n0.323986 0.030280 0.272644 Sr\n0.176014 0.030280 0.772644 Sr\n0.676014 0.969720 0.727356 Sr\n0.984286 0.390652 0.386117 Sr\n0.484286 0.609348 0.113883 Sr\n0.015714 0.609348 0.613883 Sr\n0.515714 0.390652 0.886117 Sr\n0.804480 0.341657 0.024589 Li\n0.304480 0.658343 0.475411 Li\n0.195520 0.658343 0.975411 Li\n0.695520 0.341657 0.524589 Li\n0.654485 0.064145 0.422007 B\n0.154485 0.935855 0.077993 B\n0.345515 0.935855 0.577993 B\n0.845515 0.064145 0.922007 B\n0.830559 0.752150 0.037805 B\n0.330559 0.247850 0.462195 B\n0.169441 0.247850 0.962195 B\n0.669441 0.752150 0.537805 B\n0.880270 0.477098 0.183086 B\n0.380270 0.522902 0.316914 B\n0.119730 0.522902 0.816914 B\n0.619730 0.477098 0.683086 B\n0.602164 0.714746 0.381870 B\n0.102164 0.285254 0.118130 B\n0.397836 0.285254 0.618130 B\n0.897836 0.714746 0.881870 B\n0.662863 0.425496 0.307142 B\n0.162863 0.574504 0.192858 B\n0.337137 0.574504 0.692858 B\n0.837137 0.425496 0.807142 B\n0.039000 0.903132 0.427235 B\n0.539000 0.096868 0.072765 B\n0.961000 0.096868 0.572765 B\n0.461000 0.903132 0.927235 B\n0.938174 0.328681 0.130962 O\n0.438174 0.671319 0.369038 O\n0.061826 0.671319 0.869038 O\n0.561826 0.328681 0.630962 O\n0.529008 0.976951 0.155964 O\n0.029008 0.023049 0.344036 O\n0.470992 0.023049 0.844036 O\n0.970992 0.976951 0.655964 O\n0.677969 0.274398 0.400679 O\n0.177969 0.725602 0.099321 O\n0.322031 0.725602 0.599321 O\n0.822031 0.274398 0.900679 O\n0.835293 0.971198 0.012625 O\n0.335293 0.028802 0.487375 O\n0.164707 0.028802 0.987375 O\n0.664707 0.971198 0.512625 O\n0.707092 0.629663 0.325157 O\n0.207092 0.370337 0.174843 O\n0.292908 0.370337 0.674843 O\n0.792908 0.629663 0.825157 O\n0.083442 0.697424 0.448911 O\n0.583442 0.302576 0.051089 O\n0.916558 0.302576 0.551089 O\n0.416558 0.697424 0.948911 O\n0.853365 0.634915 0.976280 O\n0.353365 0.365085 0.523720 O\n0.146635 0.365085 0.023720 O\n0.646635 0.634915 0.476280 O\n0.773965 0.357229 0.248790 O\n0.273965 0.642771 0.251210 O\n0.226035 0.642771 0.751210 O\n0.726035 0.357229 0.748790 O\n0.004227 0.577166 0.224539 O\n0.504227 0.422834 0.275461 O\n0.995773 0.422834 0.775461 O\n0.495773 0.577166 0.724539 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.792569 0.663592 0.123656 O\n0.292569 0.336408 0.376344 O\n0.207431 0.336408 0.876344 O\n0.707431 0.663592 0.623656 O\n0.622908 0.948963 0.359986 O\n0.122908 0.051037 0.140014 O\n0.377092 0.051037 0.640014 O\n0.877092 0.948963 0.859986 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Sr",
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O-Sr",
"density": 3.352371815080814,
"density_atomic": 0.09601504050867332,
"volume": 854.0328636594461,
"volume_molar": 6.272080632467163,
"formula_full": "Sr8 Li4 B24 O46",
"formula_reduced": "Sr4Li2B12O23",
"formula_anonymous": "A2B4C12D23",
"energy": -656.8808532299998,
"energy_per_atom": -8.010742112560974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.27885323,
"band_gap": 4.6951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.892000Z",
"spacegroup": 14
},
{
"id": "mp-774868",
"created_at": "2022-09-04T14:46:55.572443Z",
"structure_string": "Zn4 P16 O44\n1.0\n9.251562 0.000000 0.000000\n-0.117470 9.309740 0.000000\n-3.371860 -3.561032 9.550259\nZn P O\n4 16 44\ndirect\n0.745557 0.719025 0.978906 Zn\n0.227726 0.771334 0.502441 Zn\n0.772274 0.228666 0.497559 Zn\n0.254443 0.280975 0.021094 Zn\n0.904618 0.596887 0.241171 P\n0.761440 0.924087 0.611887 P\n0.432867 0.748391 0.073069 P\n0.904732 0.271662 0.089685 P\n0.737428 0.584635 0.443293 P\n0.556895 0.911585 0.773378 P\n0.412779 0.609003 0.286285 P\n0.909656 0.049896 0.246473 P\n0.090344 0.950104 0.753527 P\n0.587221 0.390997 0.713715 P\n0.443105 0.088415 0.226622 P\n0.262572 0.415365 0.556707 P\n0.095268 0.728338 0.910315 P\n0.567133 0.251609 0.926931 P\n0.238560 0.075913 0.388113 P\n0.095382 0.403113 0.758829 P\n0.810912 0.899921 0.177636 O\n0.757028 0.984987 0.500559 O\n0.912170 0.975402 0.746416 O\n0.483834 0.926209 0.136613 O\n0.796821 0.589886 0.102843 O\n0.814307 0.640419 0.353886 O\n0.921858 0.415594 0.224891 O\n0.629711 0.972318 0.675307 O\n0.740356 0.740307 0.566120 O\n0.484970 0.689261 0.199466 O\n0.968845 0.741423 0.966254 O\n0.249953 0.729140 0.031265 O\n0.806269 0.467302 0.498475 O\n0.862821 0.133188 0.129410 O\n0.682981 0.860699 0.868524 O\n0.563014 0.532590 0.351455 O\n0.388263 0.735808 0.402508 O\n0.504438 0.323680 0.039717 O\n0.919413 0.161087 0.386347 O\n0.943686 0.306731 0.690485 O\n0.407882 0.813701 0.687183 O\n0.291040 0.480182 0.190947 O\n0.708960 0.519818 0.809053 O\n0.592118 0.186299 0.312817 O\n0.056314 0.693269 0.309515 O\n0.080587 0.838913 0.613653 O\n0.495562 0.676320 0.960283 O\n0.611737 0.264192 0.597492 O\n0.436986 0.467410 0.648545 O\n0.317019 0.139301 0.131476 O\n0.137179 0.866812 0.870590 O\n0.193731 0.532698 0.501525 O\n0.750047 0.270860 0.968735 O\n0.031155 0.258577 0.033746 O\n0.515030 0.310739 0.800534 O\n0.259644 0.259693 0.433880 O\n0.370289 0.027682 0.324693 O\n0.078142 0.584406 0.775109 O\n0.185693 0.359581 0.646114 O\n0.203179 0.410114 0.897157 O\n0.516166 0.073791 0.863387 O\n0.087830 0.024598 0.253584 O\n0.242972 0.015013 0.499441 O\n0.189088 0.100079 0.822364 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 2.9497686891212007,
"density_atomic": 0.07780584226350197,
"volume": 822.5603391484888,
"volume_molar": 7.739959603039903,
"formula_full": "Zn4 P16 O44",
"formula_reduced": "ZnP4O11",
"formula_anonymous": "AB4C11",
"energy": -467.65379991,
"energy_per_atom": -7.30709062359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.42579991,
"band_gap": 4.627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.752000Z",
"spacegroup": 2
},
{
"id": "mp-1192578",
"created_at": "2022-09-04T14:46:55.586564Z",
"structure_string": "K2 Ca4 U1 Si4 O16\n1.0\n6.722305 0.000000 0.000000\n-2.582013 6.253643 0.000000\n-0.543210 -1.825039 9.624014\nK Ca U Si O\n2 4 1 4 16\ndirect\n0.671712 0.321642 0.544766 K\n0.328288 0.678358 0.455234 K\n0.225609 0.968219 0.886558 Ca\n0.774391 0.031781 0.113442 Ca\n0.741731 0.483783 0.928230 Ca\n0.258269 0.516217 0.071770 Ca\n0.000000 0.000000 0.500000 U\n0.674129 0.915060 0.787998 Si\n0.325871 0.084940 0.212002 Si\n0.245936 0.477396 0.765862 Si\n0.754064 0.522604 0.234138 Si\n0.625712 0.105138 0.885629 O\n0.374288 0.894862 0.114371 O\n0.836792 0.843021 0.878493 O\n0.163208 0.156979 0.121507 O\n0.744423 0.974158 0.635889 O\n0.255577 0.025842 0.364111 O\n0.439000 0.703841 0.738477 O\n0.561000 0.296159 0.261523 O\n0.080303 0.552517 0.855110 O\n0.919697 0.447483 0.144890 O\n0.146754 0.345618 0.606151 O\n0.853246 0.654382 0.393849 O\n0.354319 0.357605 0.861427 O\n0.645681 0.642395 0.138573 O\n0.841154 0.073809 0.365773 O\n0.158846 0.926191 0.634227 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"K",
"Ca",
"U",
"Si",
"O"
],
"chemical_system": "Ca-K-O-Si-U",
"density": 3.4676191773236154,
"density_atomic": 0.06673539260838847,
"volume": 404.5829198674133,
"volume_molar": 9.023908490864308,
"formula_full": "K2 Ca4 U1 Si4 O16",
"formula_reduced": "K2Ca4U(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -212.80553178,
"energy_per_atom": -7.881686362222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.81353178,
"band_gap": 2.0773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.419000Z",
"spacegroup": 2
},
{
"id": "mp-1174632",
"created_at": "2022-09-04T14:46:55.616198Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.115870 0.000000 0.000000\n2.366531 7.300416 0.000000\n1.647329 3.406567 6.744908\nLi Mn Co O\n8 2 4 14\ndirect\n0.497041 0.850853 0.227929 Li\n0.499227 0.427711 0.360950 Li\n0.497909 0.585705 0.630276 Li\n0.496061 0.145102 0.782515 Li\n0.500585 0.286795 0.069840 Li\n0.513356 0.988891 0.505061 Li\n0.498331 0.713604 0.925956 Li\n0.997810 0.715890 0.429291 Li\n0.000382 0.996568 0.002418 Mn\n0.998518 0.573527 0.143989 Mn\n0.004455 0.132409 0.288907 Co\n0.992712 0.292704 0.568723 Co\n0.002413 0.851312 0.706146 Co\n0.003488 0.430285 0.851065 Co\n0.230590 0.134757 0.034766 O\n0.219575 0.725211 0.164939 O\n0.244111 0.872687 0.465383 O\n0.225697 0.418647 0.620904 O\n0.228882 0.572696 0.903940 O\n0.221904 0.305749 0.308947 O\n0.217367 0.998854 0.762776 O\n0.767646 0.564247 0.379205 O\n0.770299 0.140709 0.536460 O\n0.772076 0.266333 0.831666 O\n0.777310 0.846257 0.978741 O\n0.774552 0.013511 0.233434 O\n0.766681 0.715057 0.687283 O\n0.781021 0.433932 0.098490 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1207402254672045,
"density_atomic": 0.11115138862393127,
"volume": 251.90868370286384,
"volume_molar": 5.417962685446301,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.12433146,
"energy_per_atom": -6.540154695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.61833146,
"band_gap": 0.9415,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9990559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.150000Z",
"spacegroup": 1
},
{
"id": "mp-973847",
"created_at": "2022-09-04T14:46:55.616998Z",
"structure_string": "La2 Zn1 Ga1\n1.0\n0.000000 3.777704 3.777704\n3.777704 0.000000 3.777704\n3.777704 3.777704 0.000000\nLa Zn Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Ga"
],
"chemical_system": "Ga-La-Zn",
"density": 6.359535108835059,
"density_atomic": 0.0370976344642692,
"volume": 107.82358653764362,
"volume_molar": 16.23322038444327,
"formula_full": "La2 Zn1 Ga1",
"formula_reduced": "La2ZnGa",
"formula_anonymous": "ABC2",
"energy": -15.96510551,
"energy_per_atom": -3.9912763775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.96510551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.863000Z",
"spacegroup": 225
},
{
"id": "mp-1187321",
"created_at": "2022-09-04T14:46:55.620340Z",
"structure_string": "Tb1 Cu1 O3\n1.0\n3.782912 0.000000 0.000000\n0.000000 3.782912 0.000000\n0.000000 0.000000 3.782912\nTb Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\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": [
"Tb",
"Cu",
"O"
],
"chemical_system": "Cu-O-Tb",
"density": 8.296382371600236,
"density_atomic": 0.09236156613161269,
"volume": 54.13507164738998,
"volume_molar": 6.52018043026535,
"formula_full": "Tb1 Cu1 O3",
"formula_reduced": "TbCuO3",
"formula_anonymous": "ABC3",
"energy": -34.83755829,
"energy_per_atom": -6.967511657999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77655829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.348000Z",
"spacegroup": 221
},
{
"id": "mp-759307",
"created_at": "2022-09-04T14:46:53.893788Z",
"structure_string": "Ti6 Nb12 O42\n1.0\n7.676660 0.000000 0.000000\n1.919843 10.384923 0.000000\n1.918805 4.224878 10.484313\nTi Nb O\n6 12 42\ndirect\n0.408498 0.368674 0.002288 Ti\n0.541218 0.478811 0.359511 Ti\n0.646380 0.780585 0.636779 Ti\n0.144681 0.791062 0.627383 Ti\n0.852039 0.218464 0.373092 Ti\n0.056761 0.144436 0.627178 Ti\n0.942609 0.859319 0.367101 Nb\n0.448488 0.839404 0.371097 Nb\n0.904588 0.359707 0.016037 Nb\n0.037628 0.481635 0.361062 Nb\n0.002907 0.004094 0.984071 Nb\n0.497455 0.011265 0.998894 Nb\n0.354831 0.216424 0.364817 Nb\n0.961023 0.519033 0.640172 Nb\n0.459637 0.519239 0.639520 Nb\n0.590361 0.636192 0.997727 Nb\n0.096634 0.634895 0.984657 Nb\n0.557460 0.143977 0.629612 Nb\n0.973268 0.912358 0.196326 O\n0.472966 0.908769 0.197607 O\n0.854504 0.583014 0.997339 O\n0.355849 0.581584 0.997081 O\n0.564284 0.552970 0.190419 O\n0.063749 0.555648 0.187352 O\n0.686210 0.834112 0.418831 O\n0.186578 0.834217 0.421751 O\n0.951744 0.186166 0.006579 O\n0.450250 0.192225 0.006570 O\n0.605352 0.966826 0.611172 O\n0.105018 0.969114 0.611744 O\n0.986950 0.636380 0.413858 O\n0.489033 0.631877 0.412927 O\n0.876878 0.294615 0.199675 O\n0.378034 0.296356 0.190793 O\n0.750169 0.996531 0.004046 O\n0.249462 0.997397 0.003431 O\n0.912824 0.751753 0.598586 O\n0.412611 0.750414 0.597721 O\n0.797124 0.426316 0.376523 O\n0.300940 0.427043 0.376201 O\n0.699661 0.577156 0.622452 O\n0.201383 0.574720 0.622060 O\n0.587731 0.249470 0.403709 O\n0.085656 0.250073 0.403179 O\n0.622500 0.704500 0.805476 O\n0.123137 0.705593 0.802305 O\n0.512416 0.366227 0.586605 O\n0.011235 0.366740 0.585813 O\n0.893175 0.036936 0.388453 O\n0.395600 0.028623 0.390496 O\n0.546703 0.813151 0.994872 O\n0.049868 0.809018 0.996311 O\n0.815242 0.166322 0.579917 O\n0.311287 0.165914 0.581795 O\n0.936089 0.443203 0.813502 O\n0.435561 0.443151 0.814319 O\n0.644460 0.412636 0.004062 O\n0.146458 0.414781 0.003707 O\n0.027061 0.089330 0.798894 O\n0.527783 0.089553 0.804548 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.120533583621408,
"density_atomic": 0.07178532741930232,
"volume": 835.8253999391333,
"volume_molar": 8.38909701536126,
"formula_full": "Ti6 Nb12 O42",
"formula_reduced": "TiNb2O7",
"formula_anonymous": "AB2C7",
"energy": -566.5738006800001,
"energy_per_atom": -9.442896678000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.71980068,
"band_gap": 2.0475,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.879000Z",
"spacegroup": 1
},
{
"id": "mp-744554",
"created_at": "2022-09-04T14:46:55.644614Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.199479 0.000000 0.000000\n0.433919 8.490863 0.000000\n0.383403 1.480565 8.482215\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.168692 0.677827 0.585388 K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 2.3378447557184656,
"density_atomic": 0.06942890590969246,
"volume": 518.5160205005377,
"volume_molar": 8.673823504914678,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -207.81319427,
"energy_per_atom": -5.772588729722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.46119427,
"band_gap": 2.3137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 1
},
{
"id": "mp-1326240",
"created_at": "2022-09-04T14:46:57.247142Z",
"structure_string": "Ta2 Zn4 Cr2 O12\n1.0\n7.672654 0.000000 0.000000\n0.000000 5.238591 0.000000\n0.000000 0.073639 5.320311\nTa Zn Cr O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.012845 0.018591 Zn\n0.750000 0.507610 0.547356 Zn\n0.250000 0.492390 0.452644 Zn\n0.250000 0.987155 0.981409 Zn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.436145 0.172637 0.181904 O\n0.564518 0.682491 0.321990 O\n0.563855 0.827363 0.818096 O\n0.064518 0.317509 0.678010 O\n0.250000 0.877519 0.562053 O\n0.435482 0.317509 0.678010 O\n0.935482 0.682491 0.321990 O\n0.063855 0.172637 0.181904 O\n0.750000 0.383759 0.921443 O\n0.936145 0.827363 0.818096 O\n0.250000 0.616241 0.078557 O\n0.750000 0.122481 0.437947 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta-Zn",
"density": 7.140220451336453,
"density_atomic": 0.09352610958442678,
"volume": 213.84402803524975,
"volume_molar": 6.438994187568301,
"formula_full": "Ta2 Zn4 Cr2 O12",
"formula_reduced": "TaZn2CrO6",
"formula_anonymous": "ABC2D6",
"energy": -155.3609057,
"energy_per_atom": -7.7680452849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.1189057,
"band_gap": 2.4657,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0032151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.280000Z",
"spacegroup": 11
}
]
}