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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=50",
"results": [
{
"id": "mp-651121",
"created_at": "2022-09-04T14:42:42.672553Z",
"structure_string": "Cs24 Hg8 I40\n1.0\n10.400348 0.000000 0.000000\n0.000000 18.936097 0.000000\n0.000000 0.000000 19.339094\nCs Hg I\n24 8 40\ndirect\n0.913729 0.595027 0.101710 Cs\n0.927684 0.355757 0.311026 Cs\n0.913729 0.095027 0.398290 Cs\n0.413729 0.404973 0.398290 Cs\n0.586271 0.595027 0.601710 Cs\n0.427684 0.644243 0.188974 Cs\n0.427684 0.144243 0.311026 Cs\n0.083433 0.680185 0.428138 Cs\n0.583433 0.819815 0.428138 Cs\n0.086271 0.404973 0.898290 Cs\n0.583433 0.319815 0.071862 Cs\n0.916567 0.819815 0.928138 Cs\n0.072316 0.144243 0.811026 Cs\n0.083433 0.180185 0.071862 Cs\n0.416567 0.680185 0.928138 Cs\n0.072316 0.644243 0.688974 Cs\n0.572316 0.355757 0.811026 Cs\n0.586271 0.095027 0.898290 Cs\n0.086271 0.904973 0.601710 Cs\n0.927684 0.855757 0.188974 Cs\n0.572316 0.855757 0.688974 Cs\n0.416567 0.180185 0.571862 Cs\n0.413729 0.904973 0.101710 Cs\n0.916567 0.319815 0.571862 Cs\n0.808750 0.566157 0.843590 Hg\n0.808750 0.066157 0.656410 Hg\n0.691250 0.066157 0.156410 Hg\n0.691250 0.566157 0.343590 Hg\n0.191250 0.433843 0.156410 Hg\n0.308750 0.433843 0.656410 Hg\n0.191250 0.933843 0.343590 Hg\n0.308750 0.933843 0.843590 Hg\n0.329856 0.751786 0.570944 I\n0.332131 0.996728 0.452019 I\n0.363507 0.527920 0.769004 I\n0.452993 0.615107 0.403343 I\n0.636493 0.972080 0.269004 I\n0.332131 0.496728 0.047981 I\n0.863507 0.972080 0.769004 I\n0.670144 0.748214 0.070944 I\n0.452993 0.115107 0.096657 I\n0.170144 0.251786 0.429056 I\n0.667869 0.503272 0.952019 I\n0.863507 0.472080 0.730996 I\n0.667869 0.003272 0.547981 I\n0.952993 0.884893 0.403343 I\n0.136493 0.027920 0.230996 I\n0.363507 0.027920 0.730996 I\n0.832131 0.003272 0.047981 I\n0.047007 0.115107 0.596657 I\n0.799718 0.693140 0.288288 I\n0.136493 0.527920 0.269004 I\n0.829856 0.748214 0.570944 I\n0.952993 0.384893 0.096657 I\n0.670144 0.248214 0.429056 I\n0.799718 0.193140 0.211712 I\n0.200282 0.806860 0.788288 I\n0.167869 0.996728 0.952019 I\n0.047007 0.615107 0.903343 I\n0.167869 0.496728 0.547981 I\n0.299718 0.806860 0.288288 I\n0.299718 0.306860 0.211712 I\n0.832131 0.503272 0.452019 I\n0.329856 0.251786 0.929056 I\n0.636493 0.472080 0.230996 I\n0.829856 0.248214 0.929056 I\n0.547007 0.884893 0.903343 I\n0.170144 0.751786 0.070944 I\n0.547007 0.384893 0.596657 I\n0.700282 0.693140 0.788288 I\n0.200282 0.306860 0.711712 I\n0.700282 0.193140 0.711712 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I",
"density": 4.30347703175917,
"density_atomic": 0.018904188157334346,
"volume": 3808.6798227336635,
"volume_molar": 31.856119447602733,
"formula_full": "Cs24 Hg8 I40",
"formula_reduced": "Cs3HgI5",
"formula_anonymous": "AB3C5",
"energy": -183.37406997,
"energy_per_atom": -2.5468620829166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.21406997,
"band_gap": 2.035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3044374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.009000Z",
"spacegroup": 61
},
{
"id": "mp-1181168",
"created_at": "2022-09-04T14:42:42.681507Z",
"structure_string": "K8 P8 H16 O32\n1.0\n7.304337 0.000000 -0.253520\n0.000000 14.956282 0.000000\n0.040885 0.000000 7.530666\nK P H O\n8 8 16 32\ndirect\n0.342929 0.710389 0.282308 K\n0.657071 0.210389 0.717692 K\n0.213829 0.903465 0.630198 K\n0.786171 0.403465 0.369802 K\n0.361213 0.199334 0.226292 K\n0.638787 0.699334 0.773708 K\n0.069598 0.434616 0.850732 K\n0.930402 0.934616 0.149268 K\n0.132133 0.687086 0.773236 P\n0.867867 0.187086 0.226764 P\n0.407553 0.945655 0.146245 P\n0.592447 0.445655 0.853755 P\n0.172684 0.175802 0.734971 P\n0.827316 0.675802 0.265029 P\n0.282673 0.437707 0.366803 P\n0.717327 0.937707 0.633197 P\n0.332928 0.591663 0.887202 H\n0.667072 0.091663 0.112798 H\n0.983919 0.608858 0.559403 H\n0.016081 0.108858 0.440597 H\n0.555332 0.878736 0.927784 H\n0.444668 0.378736 0.072216 H\n0.297628 0.044300 0.939608 H\n0.702372 0.544300 0.060392 H\n0.021554 0.246554 0.958566 H\n0.978446 0.746554 0.041434 H\n0.234119 0.295548 0.563616 H\n0.765881 0.795548 0.436384 H\n0.418227 0.520890 0.578513 H\n0.581773 0.020890 0.421487 H\n0.068526 0.531621 0.268070 H\n0.931474 0.031621 0.731930 H\n0.244991 0.638452 0.932596 O\n0.755009 0.138452 0.067404 O\n0.004206 0.608393 0.695362 O\n0.995794 0.108393 0.304638 O\n0.256014 0.723550 0.634678 O\n0.743986 0.223550 0.365322 O\n0.010322 0.755797 0.864332 O\n0.989678 0.255797 0.135668 O\n0.533783 0.870431 0.062308 O\n0.466217 0.370431 0.937692 O\n0.278492 0.979597 0.984451 O\n0.721508 0.479597 0.015549 O\n0.528349 0.024523 0.212299 O\n0.471651 0.524523 0.787701 O\n0.292752 0.902416 0.284831 O\n0.707248 0.402416 0.715169 O\n0.039139 0.246941 0.815732 O\n0.960861 0.746941 0.184268 O\n0.277917 0.230194 0.587113 O\n0.722083 0.730194 0.412887 O\n0.061296 0.101055 0.641076 O\n0.938704 0.601055 0.358924 O\n0.310954 0.140342 0.872963 O\n0.689046 0.640342 0.127037 O\n0.388763 0.523015 0.445395 O\n0.611237 0.023015 0.554605 O\n0.145947 0.480440 0.220524 O\n0.854053 0.980440 0.779476 O\n0.411986 0.377418 0.267163 O\n0.588014 0.877418 0.732837 O\n0.178415 0.391062 0.513160 O\n0.821585 0.891062 0.486840 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.197006843673711,
"density_atomic": 0.07777863407625561,
"volume": 822.8480836684945,
"volume_molar": 7.742667162418642,
"formula_full": "K8 P8 H16 O32",
"formula_reduced": "KP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -404.90440224,
"energy_per_atom": -6.326631285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.92040224,
"band_gap": 5.2889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.653000Z",
"spacegroup": 4
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
"structure_string": "K8 P16 H64 S8 N56 O16\n1.0\n9.922592 0.000000 0.000000\n0.000000 13.376570 0.000000\n0.000000 0.000000 13.893454\nK P H S N O\n8 16 64 8 56 16\ndirect\n0.590623 0.127270 0.393483 K\n0.090623 0.372730 0.606517 K\n0.409377 0.627270 0.106517 K\n0.909377 0.872730 0.893483 K\n0.409377 0.872730 0.606517 K\n0.909377 0.627270 0.393483 K\n0.590623 0.372730 0.893483 K\n0.090623 0.127270 0.106517 K\n0.219561 0.266211 0.345522 P\n0.719561 0.233789 0.654478 P\n0.780439 0.766211 0.154478 P\n0.280439 0.733789 0.845522 P\n0.780439 0.733789 0.654478 P\n0.280439 0.766211 0.345522 P\n0.219561 0.233789 0.845522 P\n0.719561 0.266211 0.154478 P\n0.053432 0.094327 0.365327 P\n0.553432 0.405673 0.634673 P\n0.946568 0.594327 0.134673 P\n0.446568 0.905673 0.865327 P\n0.946568 0.905673 0.634673 P\n0.446568 0.594327 0.365327 P\n0.053432 0.405673 0.865327 P\n0.553432 0.094327 0.134673 P\n0.046684 0.373718 0.396104 H\n0.546684 0.126282 0.603896 H\n0.953316 0.873718 0.103896 H\n0.453316 0.626282 0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 H\n0.620694 0.557436 0.463965 H\n0.879306 0.442564 0.963965 H\n0.379306 0.057436 0.036035 H\n0.899730 0.180784 0.456038 H\n0.399730 0.319216 0.543962 H\n0.100270 0.680784 0.043962 H\n0.600270 0.819216 0.956038 H\n0.100270 0.819216 0.543962 H\n0.600270 0.680784 0.456038 H\n0.899730 0.319216 0.956038 H\n0.399730 0.180784 0.043962 H\n0.080189 0.942494 0.284682 H\n0.580189 0.557506 0.715318 H\n0.919811 0.442494 0.215318 H\n0.419811 0.057506 0.784682 H\n0.919811 0.057506 0.715318 H\n0.419811 0.442494 0.284682 H\n0.080189 0.557506 0.784682 H\n0.580189 0.942494 0.215318 H\n0.919433 0.983184 0.285404 H\n0.419433 0.516816 0.714596 H\n0.080567 0.483184 0.214596 H\n0.580567 0.016816 0.785404 H\n0.080567 0.016816 0.714596 H\n0.580567 0.483184 0.285404 H\n0.919433 0.516816 0.785404 H\n0.419433 0.983184 0.214596 H\n0.261874 0.129168 0.493713 S\n0.761874 0.370832 0.506287 S\n0.738126 0.629168 0.006287 S\n0.238126 0.870832 0.993713 S\n0.738126 0.870832 0.506287 S\n0.238126 0.629168 0.493713 S\n0.261874 0.370832 0.993713 S\n0.761874 0.129168 0.006287 S\n0.320933 0.212309 0.422732 N\n0.820933 0.287691 0.577268 N\n0.679067 0.712309 0.077268 N\n0.179067 0.787691 0.922732 N\n0.679067 0.787691 0.577268 N\n0.179067 0.712309 0.422732 N\n0.320933 0.287691 0.922732 N\n0.820933 0.212309 0.077268 N\n0.171802 0.049816 0.435474 N\n0.671802 0.450184 0.564526 N\n0.828198 0.549816 0.064526 N\n0.328198 0.950184 0.935474 N\n0.828198 0.950184 0.564526 N\n0.328198 0.549816 0.435474 N\n0.171802 0.450184 0.935474 N\n0.671802 0.049816 0.064526 N\n0.096951 0.195249 0.310359 N\n0.596951 0.304751 0.689641 N\n0.903049 0.695249 0.189641 N\n0.403049 0.804751 0.810359 N\n0.903049 0.804751 0.689641 N\n0.403049 0.695249 0.310359 N\n0.096951 0.304751 0.810359 N\n0.596951 0.195249 0.189641 N\n0.146454 0.371836 0.378281 N\n0.646454 0.128164 0.621719 N\n0.853546 0.871836 0.121719 N\n0.353546 0.628164 0.878281 N\n0.853546 0.628164 0.621719 N\n0.353546 0.871836 0.378281 N\n0.146454 0.128164 0.878281 N\n0.646454 0.371836 0.121719 N\n0.325701 0.303920 0.260561 N\n0.825701 0.196080 0.739439 N\n0.674299 0.803920 0.239439 N\n0.174299 0.696080 0.760561 N\n0.674299 0.696080 0.739439 N\n0.174299 0.803920 0.260561 N\n0.325701 0.196080 0.760561 N\n0.825701 0.303920 0.239439 N\n0.904408 0.115172 0.417726 N\n0.404408 0.384828 0.582274 N\n0.095592 0.615172 0.082274 N\n0.595592 0.884828 0.917726 N\n0.095592 0.884828 0.582274 N\n0.595592 0.615172 0.417726 N\n0.904408 0.384828 0.917726 N\n0.404408 0.115172 0.082274 N\n0.018171 0.004144 0.287823 N\n0.518171 0.495856 0.712177 N\n0.981829 0.504144 0.212177 N\n0.481829 0.995856 0.787823 N\n0.981829 0.995856 0.712177 N\n0.481829 0.504144 0.287823 N\n0.018171 0.495856 0.787823 N\n0.518171 0.004144 0.212177 N\n0.377091 0.072036 0.532082 O\n0.877091 0.427964 0.467918 O\n0.622909 0.572036 0.967918 O\n0.122909 0.927964 0.032082 O\n0.622909 0.927964 0.467918 O\n0.122909 0.572036 0.532082 O\n0.377091 0.427964 0.032082 O\n0.877091 0.072036 0.967918 O\n0.181553 0.176946 0.570878 O\n0.681553 0.323054 0.429122 O\n0.818447 0.676946 0.929122 O\n0.318447 0.823054 0.070878 O\n0.818447 0.823054 0.429122 O\n0.318447 0.676946 0.570878 O\n0.181553 0.323054 0.070878 O\n0.681553 0.176946 0.929122 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-S",
"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
"energy_per_atom": -6.041639671130953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.78746475,
"band_gap": 4.5052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-1111127",
"created_at": "2022-09-04T14:42:45.475304Z",
"structure_string": "K2 Na1 Ga1 Cl6\n1.0\n0.000000 5.131181 5.131181\n5.131181 0.000000 5.131181\n5.131181 5.131181 0.000000\nK Na Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.767004 0.232996 0.232996 Cl\n0.232996 0.232996 0.767004 Cl\n0.232996 0.767004 0.767004 Cl\n0.232996 0.767004 0.232996 Cl\n0.767004 0.232996 0.767004 Cl\n0.767004 0.767004 0.232996 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-K-Na",
"density": 2.3576356075298244,
"density_atomic": 0.03700990761135312,
"volume": 270.19791848743796,
"volume_molar": 16.271698981903576,
"formula_full": "K2 Na1 Ga1 Cl6",
"formula_reduced": "K2NaGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.99680026,
"energy_per_atom": -3.6996800260000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.31280026,
"band_gap": 2.9202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.341000Z",
"spacegroup": 225
},
{
"id": "mp-1220713",
"created_at": "2022-09-04T14:42:45.535652Z",
"structure_string": "Nb8 P4 S42\n1.0\n3.899639 13.543157 0.000000\n-3.899639 13.543157 0.000000\n0.000000 2.839666 12.884840\nNb P S\n8 4 42\ndirect\n0.297381 0.418768 0.678532 Nb\n0.581232 0.702619 0.321468 Nb\n0.701610 0.582732 0.821403 Nb\n0.417268 0.298390 0.178597 Nb\n0.421486 0.295661 0.470063 Nb\n0.704339 0.578514 0.529937 Nb\n0.579934 0.703507 0.029803 Nb\n0.296493 0.420066 0.970197 Nb\n0.772438 0.009866 0.308460 P\n0.990134 0.227562 0.691540 P\n0.227585 0.990327 0.190255 P\n0.009673 0.772415 0.809745 P\n0.171250 0.410247 0.580823 S\n0.589753 0.828750 0.419177 S\n0.829450 0.589916 0.918770 S\n0.410084 0.170550 0.081230 S\n0.954311 0.745582 0.699015 S\n0.254418 0.045689 0.300985 S\n0.040637 0.257877 0.803500 S\n0.742123 0.959363 0.196500 S\n0.300607 0.550477 0.517255 S\n0.449523 0.699393 0.482745 S\n0.699229 0.450099 0.982851 S\n0.549901 0.300771 0.017149 S\n0.752884 0.953921 0.457643 S\n0.046079 0.247116 0.542357 S\n0.251307 0.041153 0.040591 S\n0.958847 0.748693 0.959409 S\n0.344530 0.240704 0.353645 S\n0.759296 0.655470 0.646355 S\n0.655935 0.758893 0.147037 S\n0.241107 0.344065 0.852963 S\n0.419210 0.163661 0.627219 S\n0.836339 0.580790 0.372781 S\n0.581382 0.836745 0.872906 S\n0.163255 0.418618 0.127094 S\n0.570428 0.281067 0.293349 S\n0.718933 0.429572 0.706651 S\n0.428980 0.719321 0.206164 S\n0.280679 0.571020 0.793836 S\n0.034365 0.856251 0.284598 S\n0.143749 0.965635 0.715402 S\n0.964389 0.145425 0.221371 S\n0.854575 0.035611 0.778629 S\n0.547085 0.306197 0.571253 S\n0.693803 0.452915 0.428747 S\n0.453178 0.694190 0.928478 S\n0.305810 0.546822 0.071522 S\n0.189615 0.493165 0.332532 S\n0.506835 0.810385 0.667468 S\n0.810305 0.506700 0.167457 S\n0.493300 0.189695 0.832543 S\n0.003682 0.001737 0.842579 S\n0.998263 0.996318 0.157421 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Nb",
"P",
"S"
],
"chemical_system": "Nb-P-S",
"density": 2.701152245813029,
"density_atomic": 0.03967714512761253,
"volume": 1360.9850160922933,
"volume_molar": 15.177858035478994,
"formula_full": "Nb8 P4 S42",
"formula_reduced": "Nb4P2S21",
"formula_anonymous": "A2B4C21",
"energy": -326.88054256,
"energy_per_atom": -6.05334338074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.75454256,
"band_gap": 1.1923999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.383000Z",
"spacegroup": 5
},
{
"id": "mp-998592",
"created_at": "2022-09-04T14:42:45.710385Z",
"structure_string": "Rb4 Ca4 I12\n1.0\n4.733123 0.000000 0.000000\n0.000000 10.509061 0.000000\n0.000000 0.000000 17.670616\nRb Ca I\n4 4 12\ndirect\n0.750000 0.579010 0.173385 Rb\n0.250000 0.420990 0.826615 Rb\n0.750000 0.079010 0.326615 Rb\n0.250000 0.920990 0.673385 Rb\n0.250000 0.663199 0.441533 Ca\n0.750000 0.336801 0.558467 Ca\n0.250000 0.163199 0.058467 Ca\n0.750000 0.836801 0.941533 Ca\n0.750000 0.833248 0.503978 I\n0.250000 0.166752 0.496022 I\n0.750000 0.333248 0.996022 I\n0.250000 0.666752 0.003978 I\n0.250000 0.527266 0.604012 I\n0.750000 0.472734 0.395988 I\n0.250000 0.027266 0.895988 I\n0.750000 0.972734 0.104012 I\n0.250000 0.794411 0.286621 I\n0.750000 0.205589 0.713379 I\n0.250000 0.294411 0.213379 I\n0.750000 0.705589 0.786621 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"I"
],
"chemical_system": "Ca-I-Rb",
"density": 3.8257680240251233,
"density_atomic": 0.022754463631138932,
"volume": 878.9484263048278,
"volume_molar": 26.465755719940795,
"formula_full": "Rb4 Ca4 I12",
"formula_reduced": "RbCaI3",
"formula_anonymous": "ABC3",
"energy": -66.53594032,
"energy_per_atom": -3.3267970159999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.98794032000001,
"band_gap": 3.5985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.780000Z",
"spacegroup": 62
},
{
"id": "mp-1011697",
"created_at": "2022-09-04T14:42:56.742558Z",
"structure_string": "Cs4 Se2\n1.0\n7.882446 0.000000 0.000000\n0.000000 7.882446 0.000000\n0.000000 0.000000 7.882446\nCs Se\n4 2\ndirect\n0.750000 0.750000 0.250000 Cs\n0.750000 0.250000 0.750000 Cs\n0.250000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 2.3379040742732005,
"density_atomic": 0.012250906850031155,
"volume": 489.7596621579684,
"volume_molar": 49.15669373475552,
"formula_full": "Cs4 Se2",
"formula_reduced": "Cs2Se",
"formula_anonymous": "AB2",
"energy": -15.972641889999998,
"energy_per_atom": -2.6621069816666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.02864189,
"band_gap": 0.6132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.882000Z",
"spacegroup": 224
},
{
"id": "mp-1225947",
"created_at": "2022-09-04T14:42:25.892957Z",
"structure_string": "Hg4 C6 I10 N2\n1.0\n8.631939 7.666724 0.000000\n-8.631939 7.666724 0.000000\n0.000000 0.033161 7.928162\nHg C I N\n4 6 10 2\ndirect\n0.182282 0.318774 0.337523 Hg\n0.682295 0.820856 0.340002 Hg\n0.820856 0.682295 0.840002 Hg\n0.318774 0.182282 0.837523 Hg\n0.752250 0.256635 0.436796 C\n0.256635 0.752250 0.936796 C\n0.880773 0.131649 0.587908 C\n0.131649 0.880773 0.087908 C\n0.688379 0.318192 0.366062 C\n0.318192 0.688379 0.866062 C\n0.583029 0.419286 0.260023 I\n0.419286 0.583029 0.760023 I\n0.119000 0.244577 0.959975 I\n0.754386 0.880955 0.958560 I\n0.880955 0.754386 0.458560 I\n0.244577 0.119000 0.459975 I\n0.145777 0.539824 0.344155 I\n0.463452 0.864331 0.350112 I\n0.864331 0.463452 0.850112 I\n0.539824 0.145777 0.844155 I\n0.819635 0.191265 0.514054 N\n0.191265 0.819635 0.014054 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 3.43624948794433,
"density_atomic": 0.020965343278214085,
"volume": 1049.3508123409106,
"volume_molar": 28.724264993351404,
"formula_full": "Hg4 C6 I10 N2",
"formula_reduced": "Hg2C3I5N",
"formula_anonymous": "AB2C3D5",
"energy": -85.00017019,
"energy_per_atom": -3.863644099545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.48817019,
"band_gap": 2.0441000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 9
},
{
"id": "mp-675930",
"created_at": "2022-09-04T14:42:22.729821Z",
"structure_string": "In6 As2 Se6\n1.0\n4.246303 0.000000 0.000000\n0.000000 6.130055 0.000000\n0.000000 0.000000 17.091653\nIn As Se\n6 2 6\ndirect\n0.500000 0.492230 0.933919 In\n0.000000 0.992230 0.066081 In\n0.000000 0.997547 0.305804 In\n0.500000 0.490464 0.436767 In\n0.000000 0.990464 0.563233 In\n0.500000 0.497547 0.694196 In\n0.000000 0.748629 0.434348 As\n0.500000 0.248629 0.565652 As\n0.500000 0.244064 0.813365 Se\n0.000000 0.761166 0.933949 Se\n0.500000 0.261166 0.066051 Se\n0.000000 0.744064 0.186635 Se\n0.500000 0.265900 0.304500 Se\n0.000000 0.765900 0.695500 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"In",
"As",
"Se"
],
"chemical_system": "As-In-Se",
"density": 4.898833700400892,
"density_atomic": 0.03146796199482129,
"volume": 444.89694001486316,
"volume_molar": 19.137371403305586,
"formula_full": "In6 As2 Se6",
"formula_reduced": "In3AsSe3",
"formula_anonymous": "AB3C3",
"energy": -55.4870617,
"energy_per_atom": -3.9633615499999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.6550617,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.359000Z",
"spacegroup": 31
},
{
"id": "mp-1199006",
"created_at": "2022-09-04T14:42:56.720702Z",
"structure_string": "Tb8 Hf4 S20\n1.0\n7.271126 0.000000 0.000000\n0.000000 7.769363 0.000000\n0.000000 0.000000 11.573535\nTb Hf S\n8 4 20\ndirect\n0.524435 0.002413 0.321854 Tb\n0.975565 0.497587 0.821854 Tb\n0.475565 0.502413 0.678146 Tb\n0.024435 0.997587 0.178146 Tb\n0.475565 0.997587 0.678146 Tb\n0.024435 0.502413 0.178146 Tb\n0.524435 0.497587 0.321854 Tb\n0.975565 0.002413 0.821854 Tb\n0.075430 0.750000 0.493918 Hf\n0.424570 0.750000 0.993918 Hf\n0.924570 0.250000 0.506082 Hf\n0.575430 0.250000 0.006082 Hf\n0.839165 0.536082 0.592922 S\n0.660835 0.963918 0.092922 S\n0.160835 0.036082 0.407078 S\n0.339165 0.463918 0.907078 S\n0.160835 0.463918 0.407078 S\n0.339165 0.036082 0.907078 S\n0.839165 0.963918 0.592922 S\n0.660835 0.536082 0.092922 S\n0.833615 0.750000 0.318906 S\n0.666385 0.750000 0.818906 S\n0.166385 0.250000 0.681094 S\n0.333615 0.250000 0.181094 S\n0.446137 0.750000 0.496466 S\n0.053863 0.750000 0.996466 S\n0.553863 0.250000 0.503534 S\n0.946137 0.250000 0.003534 S\n0.187682 0.750000 0.706980 S\n0.312318 0.750000 0.206980 S\n0.812318 0.250000 0.293020 S\n0.687682 0.250000 0.793020 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tb",
"Hf",
"S"
],
"chemical_system": "Hf-S-Tb",
"density": 6.671143889579874,
"density_atomic": 0.04894370763954611,
"volume": 653.8123395895792,
"volume_molar": 12.30421856135427,
"formula_full": "Tb8 Hf4 S20",
"formula_reduced": "Tb2HfS5",
"formula_anonymous": "AB2C5",
"energy": -230.04061548,
"energy_per_atom": -7.18876923375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.98061548,
"band_gap": 1.1896000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.101000Z",
"spacegroup": 62
},
{
"id": "mp-532016",
"created_at": "2022-09-04T14:42:26.061684Z",
"structure_string": "Ca12 Al14 O33\n1.0\n10.449521 0.000000 0.000000\n-3.422317 9.884604 0.000000\n-3.566569 -4.901450 8.535489\nCa Al O\n12 14 33\ndirect\n0.455531 0.746500 0.699140 Ca\n0.755828 0.611357 0.362053 Ca\n0.136343 0.391894 0.250933 Ca\n0.750596 0.134996 0.885749 Ca\n0.361537 0.107321 0.746559 Ca\n0.803534 0.746744 0.051926 Ca\n0.249104 0.884089 0.140555 Ca\n0.613744 0.862996 0.250727 Ca\n0.110568 0.246827 0.859075 Ca\n0.876743 0.644536 0.757456 Ca\n0.640802 0.251816 0.392251 Ca\n0.256214 0.365968 0.614645 Ca\n0.373944 0.248213 0.125959 Al\n0.125092 0.748539 0.375105 Al\n0.751094 0.874379 0.622939 Al\n0.460787 0.460511 0.964899 Al\n0.001829 0.037306 0.002032 Al\n0.001133 0.536025 0.001097 Al\n0.966178 0.963740 0.460957 Al\n0.624870 0.375068 0.751586 Al\n0.497985 0.996450 0.535314 Al\n0.248455 0.624543 0.874119 Al\n0.536937 0.499734 0.499852 Al\n0.038450 0.502414 0.503108 Al\n0.876848 0.126666 0.252075 Al\n0.500989 0.001736 0.038615 Al\n0.705874 0.681184 0.572361 O\n0.871556 0.498517 0.508084 O\n0.524255 0.401449 0.313955 O\n0.361095 0.485337 0.484224 O\n0.094098 0.581073 0.392891 O\n0.984397 0.795036 0.399168 O\n0.595390 0.907453 0.617390 O\n0.310621 0.914667 0.515610 O\n0.913650 0.121551 0.098763 O\n0.380228 0.287947 0.977080 O\n0.508264 0.011629 0.878657 O\n0.185857 0.210217 0.092946 O\n0.108786 0.701434 0.190311 O\n0.796883 0.896856 0.482022 O\n0.996821 0.364171 0.991331 O\n0.909250 0.018531 0.813101 O\n0.476929 0.374507 0.796114 O\n0.814227 0.520250 0.908674 O\n0.596088 0.185709 0.705921 O\n0.015567 0.877552 0.005718 O\n0.621451 0.626063 0.135901 O\n0.090363 0.613612 0.904172 O\n0.882705 0.975562 0.287824 O\n0.289467 0.476553 0.885167 O\n0.404778 0.814293 0.020382 O\n0.613095 0.404341 0.592616 O\n0.131046 0.133762 0.627605 O\n0.504642 0.999294 0.371316 O\n0.213319 0.592568 0.686836 O\n0.640391 0.721154 0.840343 O\n0.021701 0.313435 0.412032 O\n0.687419 0.094713 0.210883 O\n0.405492 0.091113 0.115813 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.611766291946113,
"density_atomic": 0.06692185126735338,
"volume": 881.6253418378175,
"volume_molar": 8.99876594259399,
"formula_full": "Ca12 Al14 O33",
"formula_reduced": "Ca12Al14O33",
"formula_anonymous": "A12B14C33",
"energy": -442.54657098,
"energy_per_atom": -7.500789338644068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.87557098,
"band_gap": 2.1738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.691000Z",
"spacegroup": 1
},
{
"id": "mp-26919",
"created_at": "2022-09-04T14:43:16.862525Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.016278 0.000000 0.000000\n0.000000 6.132135 0.000000\n0.000000 0.000000 11.041830\nLi Co P O\n4 4 4 16\ndirect\n0.491225 0.717108 0.431470 Li\n0.991225 0.217108 0.068530 Li\n0.991225 0.282892 0.568530 Li\n0.491225 0.782892 0.931470 Li\n0.992897 0.529071 0.833503 Co\n0.492897 0.470929 0.166497 Co\n0.492897 0.029071 0.666497 Co\n0.992897 0.970929 0.333503 Co\n0.496525 0.231324 0.411905 P\n0.996525 0.768676 0.588095 P\n0.996525 0.731324 0.088095 P\n0.496525 0.268676 0.911905 P\n0.411809 0.060950 0.840163 O\n0.884957 0.980189 0.648306 O\n0.887913 0.755653 0.956508 O\n0.305565 0.784075 0.586247 O\n0.384957 0.480189 0.851694 O\n0.305565 0.715925 0.086247 O\n0.387913 0.255653 0.543492 O\n0.387913 0.244347 0.043492 O\n0.805565 0.284075 0.913753 O\n0.384957 0.019811 0.351694 O\n0.911809 0.939050 0.159837 O\n0.411809 0.439050 0.340163 O\n0.911809 0.560950 0.659837 O\n0.805565 0.215925 0.413753 O\n0.887913 0.744347 0.456508 O\n0.884957 0.519811 0.148306 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1454573224864144,
"density_atomic": 0.08243728317588772,
"volume": 339.6521442883963,
"volume_molar": 7.305117936930545,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.99604198,
"energy_per_atom": -7.249858642142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45204198,
"band_gap": 2.7419999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.132000Z",
"spacegroup": 33
}
]
}