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=1746",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1744",
"results": [
{
"id": "mp-1111223",
"created_at": "2022-09-04T14:40:35.694809Z",
"structure_string": "K2 Na1 Sm1 Cl6\n1.0\n0.000000 5.426564 5.426564\n5.426564 0.000000 5.426564\n5.426564 5.426564 0.000000\nK Na Sm 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 Sm\n0.752466 0.247534 0.247534 Cl\n0.247534 0.247534 0.752466 Cl\n0.247534 0.752466 0.752466 Cl\n0.247534 0.752466 0.247534 Cl\n0.752466 0.247534 0.752466 Cl\n0.752466 0.752466 0.247534 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sm",
"Cl"
],
"chemical_system": "Cl-K-Na-Sm",
"density": 2.4121797539328345,
"density_atomic": 0.03128925453433783,
"volume": 319.5985378630762,
"volume_molar": 19.246673817016347,
"formula_full": "K2 Na1 Sm1 Cl6",
"formula_reduced": "K2NaSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.436060530000006,
"energy_per_atom": -4.343606053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.75206053,
"band_gap": 4.8597,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.102000Z",
"spacegroup": 225
},
{
"id": "mp-1177018",
"created_at": "2022-09-04T14:40:54.387541Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.801011 0.000000 0.000000\n0.484614 9.814111 0.000000\n0.565089 0.858167 9.785754\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.238850 0.511316 0.984123 Li\n0.386876 0.260422 0.005479 Li\n0.462646 0.568033 0.785284 Li\n0.174449 0.733476 0.770871 Li\n0.611501 0.986774 0.746479 Li\n0.816476 0.745935 0.627273 Li\n0.756359 0.013364 0.493898 Li\n0.536719 0.217994 0.437352 Li\n0.975313 0.919730 0.302587 Li\n0.823996 0.230835 0.266612 Li\n0.183474 0.377862 0.247539 Li\n0.021689 0.691740 0.081346 Li\n0.999780 0.244359 0.753678 Mn\n0.722068 0.742053 0.028603 Mn\n0.782361 0.254580 0.970556 V\n0.217263 0.028245 0.746821 V\n0.002051 0.461802 0.534519 V\n0.501370 0.532355 0.468420 V\n0.281199 0.967238 0.249953 V\n0.503432 0.750640 0.251452 V\n0.402205 0.822381 0.950614 P\n0.901393 0.946770 0.826601 P\n0.927793 0.552885 0.840588 P\n0.302119 0.340178 0.682942 P\n0.698902 0.316241 0.659380 P\n0.427208 0.837048 0.556048 P\n0.072596 0.152290 0.445645 P\n0.804916 0.678904 0.351854 P\n0.198871 0.650070 0.318529 P\n0.574315 0.446306 0.161161 P\n0.594064 0.054465 0.183075 P\n0.095994 0.174452 0.051749 P\n0.863488 0.875330 0.969083 O\n0.557682 0.826947 0.915350 O\n0.789831 0.620699 0.883169 O\n0.334442 0.958216 0.890797 O\n0.338870 0.695787 0.902128 O\n0.920135 0.395229 0.878654 O\n0.053165 0.605084 0.905356 O\n0.121630 0.163710 0.890397 O\n0.876099 0.107537 0.838252 O\n0.667195 0.310338 0.815860 O\n0.055252 0.909072 0.794420 O\n0.347296 0.404536 0.808479 O\n0.810322 0.913408 0.714034 O\n0.944420 0.586668 0.680835 O\n0.332804 0.183567 0.689010 O\n0.140434 0.371504 0.673890 O\n0.288830 0.877099 0.628046 O\n0.550116 0.910850 0.593279 O\n0.861691 0.323095 0.626876 O\n0.635802 0.453800 0.600052 O\n0.446207 0.677128 0.592798 O\n0.652801 0.190419 0.596110 O\n0.080735 0.117092 0.602825 O\n0.367731 0.398628 0.545456 O\n0.845521 0.801409 0.425442 O\n0.138671 0.591676 0.456315 O\n0.862852 0.540040 0.411109 O\n0.414566 0.868152 0.394652 O\n0.642541 0.670403 0.378879 O\n0.943277 0.094246 0.394598 O\n0.068961 0.311871 0.409970 O\n0.207210 0.093669 0.379484 O\n0.360569 0.622814 0.327419 O\n0.158386 0.806302 0.296941 O\n0.555774 0.411257 0.320516 O\n0.654046 0.110499 0.307093 O\n0.845539 0.698465 0.196908 O\n0.627438 0.895967 0.187506 O\n0.157528 0.577772 0.195580 O\n0.436050 0.086112 0.177270 O\n0.585627 0.610350 0.129333 O\n0.372447 0.825230 0.111923 O\n0.713505 0.378793 0.118588 O\n0.942316 0.208123 0.090553 O\n0.451714 0.408743 0.088610 O\n0.132081 0.032620 0.122290 O\n0.188584 0.287344 0.084206 O\n0.659566 0.114459 0.045834 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.89049595107288,
"density_atomic": 0.08499117839019628,
"volume": 941.2741594512119,
"volume_molar": 7.085606852457353,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.1101643500001,
"energy_per_atom": -7.626377054375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.59816435,
"band_gap": 0.2673000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.264000Z",
"spacegroup": 1
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
},
{
"id": "mp-721851",
"created_at": "2022-09-04T14:40:56.067943Z",
"structure_string": "B24 H24 O48\n1.0\n8.956578 0.000000 0.000000\n0.000000 8.956578 0.000000\n0.000000 0.000000 8.956578\nB H O\n24 24 48\ndirect\n0.192025 0.581664 0.282922 B\n0.418336 0.717078 0.192025 B\n0.282922 0.807975 0.418336 B\n0.807975 0.418336 0.282922 B\n0.581664 0.282922 0.192025 B\n0.717078 0.192025 0.418336 B\n0.192025 0.418336 0.717078 B\n0.418336 0.282922 0.807975 B\n0.282922 0.192025 0.581664 B\n0.807975 0.581664 0.717078 B\n0.581664 0.717078 0.807975 B\n0.717078 0.807975 0.581664 B\n0.692025 0.782922 0.081664 B\n0.918336 0.692025 0.217078 B\n0.782922 0.918336 0.307975 B\n0.307975 0.782922 0.918336 B\n0.081664 0.692025 0.782922 B\n0.217078 0.918336 0.692025 B\n0.692025 0.217078 0.918336 B\n0.918336 0.307975 0.782922 B\n0.782922 0.081664 0.692025 B\n0.307975 0.217078 0.081664 B\n0.081664 0.307975 0.217078 B\n0.217078 0.081664 0.307975 B\n0.165637 0.610467 0.568378 H\n0.389533 0.431622 0.165637 H\n0.568378 0.834363 0.389533 H\n0.834363 0.389533 0.568378 H\n0.610467 0.568378 0.165637 H\n0.431622 0.165637 0.389533 H\n0.165637 0.389533 0.431622 H\n0.389533 0.568378 0.834363 H\n0.568378 0.165637 0.610467 H\n0.834363 0.610467 0.431622 H\n0.610467 0.431622 0.834363 H\n0.431622 0.834363 0.610467 H\n0.665637 0.068378 0.110467 H\n0.889533 0.665637 0.931622 H\n0.068378 0.889533 0.334363 H\n0.334363 0.068378 0.889533 H\n0.110467 0.665637 0.068378 H\n0.931622 0.889533 0.665637 H\n0.665637 0.931622 0.889533 H\n0.889533 0.334363 0.068378 H\n0.068378 0.110467 0.665637 H\n0.334363 0.931622 0.110467 H\n0.110467 0.334363 0.931622 H\n0.931622 0.110467 0.334363 H\n0.199605 0.668315 0.419323 O\n0.331685 0.580677 0.199605 O\n0.419323 0.800395 0.331685 O\n0.800395 0.331685 0.419323 O\n0.668315 0.419323 0.199605 O\n0.580677 0.199605 0.331685 O\n0.199605 0.331685 0.580677 O\n0.331685 0.419323 0.800395 O\n0.419323 0.199605 0.668315 O\n0.800395 0.668315 0.580677 O\n0.668315 0.580677 0.800395 O\n0.580677 0.800395 0.668315 O\n0.699605 0.919323 0.168315 O\n0.831685 0.699605 0.080677 O\n0.919323 0.831685 0.300395 O\n0.300395 0.919323 0.831685 O\n0.168315 0.699605 0.919323 O\n0.080677 0.831685 0.699605 O\n0.699605 0.080677 0.831685 O\n0.831685 0.300395 0.919323 O\n0.919323 0.168315 0.699605 O\n0.300395 0.080677 0.168315 O\n0.168315 0.300395 0.080677 O\n0.080677 0.168315 0.300395 O\n0.073432 0.644996 0.177521 O\n0.355004 0.822479 0.073432 O\n0.177521 0.926568 0.355004 O\n0.926568 0.355004 0.177521 O\n0.644996 0.177521 0.073432 O\n0.822479 0.073432 0.355004 O\n0.073432 0.355004 0.822479 O\n0.355004 0.177521 0.926568 O\n0.177521 0.073432 0.644996 O\n0.926568 0.644996 0.822479 O\n0.644996 0.822479 0.926568 O\n0.822479 0.926568 0.644996 O\n0.573432 0.677521 0.144996 O\n0.855004 0.573432 0.322479 O\n0.677521 0.855004 0.426568 O\n0.426568 0.677521 0.855004 O\n0.144996 0.573432 0.677521 O\n0.322479 0.855004 0.573432 O\n0.573432 0.322479 0.855004 O\n0.855004 0.426568 0.677521 O\n0.677521 0.144996 0.573432 O\n0.426568 0.322479 0.144996 O\n0.144996 0.426568 0.322479 O\n0.322479 0.144996 0.426568 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 2.4304348062214127,
"density_atomic": 0.13361182494694346,
"volume": 718.4992798213862,
"volume_molar": 4.507191457336474,
"formula_full": "B24 H24 O48",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy": -695.53097627,
"energy_per_atom": -7.245114336145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.55497627,
"band_gap": 7.0739,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.504000Z",
"spacegroup": 218
},
{
"id": "mp-1199922",
"created_at": "2022-09-04T14:40:42.312752Z",
"structure_string": "Na8 Sn4 Ge10 O34\n1.0\n5.455474 0.000000 0.000000\n0.000000 7.084404 0.000000\n0.000000 1.157404 20.399523\nNa Sn Ge O\n8 4 10 34\ndirect\n0.766369 0.209450 0.540373 Na\n0.766369 0.790550 0.459627 Na\n0.011766 0.606064 0.778994 Na\n0.011766 0.393936 0.221006 Na\n0.770430 0.301497 0.959773 Na\n0.770430 0.698503 0.040227 Na\n0.525169 0.881330 0.723153 Na\n0.525169 0.118670 0.276847 Na\n0.010605 0.046760 0.840195 Sn\n0.010605 0.953240 0.159805 Sn\n0.529772 0.454661 0.660893 Sn\n0.529772 0.545339 0.339107 Sn\n0.050799 0.140453 0.674292 Ge\n0.050799 0.859547 0.325708 Ge\n0.520969 0.768371 0.884891 Ge\n0.520969 0.231629 0.115109 Ge\n0.487481 0.359600 0.826677 Ge\n0.487481 0.640400 0.173323 Ge\n0.023216 0.732970 0.615591 Ge\n0.023216 0.267030 0.384409 Ge\n0.276620 0.000000 0.000000 Ge\n0.268534 0.500000 0.500000 Ge\n0.486506 0.516908 0.893701 O\n0.486506 0.483092 0.106299 O\n0.480061 0.829824 0.968225 O\n0.480061 0.170176 0.031775 O\n0.097766 0.107226 0.937451 O\n0.097766 0.892774 0.062549 O\n0.604901 0.497488 0.758917 O\n0.604901 0.502512 0.241083 O\n0.231461 0.638035 0.674286 O\n0.231461 0.361965 0.325714 O\n0.715940 0.706771 0.639490 O\n0.715940 0.293229 0.360510 O\n0.453782 0.409872 0.563340 O\n0.453782 0.590128 0.436660 O\n0.362076 0.197962 0.687181 O\n0.362076 0.802038 0.312819 O\n0.678266 0.177829 0.859207 O\n0.678266 0.822171 0.140793 O\n0.834319 0.794609 0.865310 O\n0.834319 0.205391 0.134690 O\n0.176043 0.303360 0.814256 O\n0.176043 0.696640 0.185744 O\n0.926348 0.006731 0.742390 O\n0.926348 0.993269 0.257610 O\n0.863685 0.324687 0.641908 O\n0.863685 0.675313 0.358092 O\n0.054729 0.986143 0.605812 O\n0.054729 0.013857 0.394188 O\n0.063234 0.671712 0.531690 O\n0.063234 0.328288 0.468310 O\n0.314334 0.868724 0.826914 O\n0.314334 0.131276 0.173086 O\n0.460660 0.000000 0.500000 O\n0.087836 0.500000 0.000000 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Sn",
"density": 4.06309068497554,
"density_atomic": 0.07102842826509927,
"volume": 788.4167138119867,
"volume_molar": 8.47849362162932,
"formula_full": "Na8 Sn4 Ge10 O34",
"formula_reduced": "Na4Sn2Ge5O17",
"formula_anonymous": "A2B4C5D17",
"energy": -352.66438177,
"energy_per_atom": -6.297578245892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.30638177,
"band_gap": 0.0038,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9942331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.817000Z",
"spacegroup": 3
},
{
"id": "mp-26416",
"created_at": "2022-09-04T14:40:42.002093Z",
"structure_string": "Li2 V2 P4 O16\n1.0\n7.476031 0.000000 0.000000\n0.000000 5.067302 0.000000\n0.000000 0.727286 7.640422\nLi V P O\n2 2 4 16\ndirect\n0.124124 0.658980 0.831054 Li\n0.624124 0.341020 0.168946 Li\n0.011291 0.258552 0.252909 V\n0.511291 0.741448 0.747091 V\n0.189108 0.714494 0.456912 P\n0.689108 0.285506 0.543088 P\n0.313855 0.194972 0.953520 P\n0.813855 0.805028 0.046480 P\n0.139862 0.969552 0.329212 O\n0.182786 0.486311 0.330914 O\n0.553704 0.331527 0.401845 O\n0.881918 0.243852 0.473256 O\n0.381918 0.756148 0.526744 O\n0.053704 0.668473 0.598155 O\n0.639862 0.030448 0.670788 O\n0.682786 0.513689 0.669086 O\n0.309974 0.961302 0.834945 O\n0.361450 0.453502 0.829095 O\n0.941958 0.856817 0.900041 O\n0.621808 0.730337 0.976500 O\n0.121808 0.269663 0.023500 O\n0.441958 0.143183 0.099959 O\n0.809974 0.038698 0.165055 O\n0.861450 0.546498 0.170905 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8435402006727943,
"density_atomic": 0.08291746453260773,
"volume": 289.44445100057146,
"volume_molar": 7.262813442193184,
"formula_full": "Li2 V2 P4 O16",
"formula_reduced": "LiV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -182.31906814,
"energy_per_atom": -7.5966278391666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.92706814,
"band_gap": 0.8573000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.152000Z",
"spacegroup": 4
},
{
"id": "mp-675119",
"created_at": "2022-09-04T14:40:53.789516Z",
"structure_string": "Os8 O16 F16\n1.0\n8.680295 0.000000 0.000000\n-0.023134 8.793242 0.000000\n-0.079688 -0.097987 9.133091\nOs O F\n8 16 16\ndirect\n0.999947 0.000686 0.000360 Os\n0.498515 0.758402 0.000587 Os\n0.500586 0.252116 0.972016 Os\n0.990370 0.500090 0.750988 Os\n0.502647 0.497786 0.497350 Os\n0.258277 0.999737 0.499086 Os\n0.749481 0.997985 0.486997 Os\n0.000366 0.500038 0.276167 Os\n0.385443 0.861313 0.881300 O\n0.889400 0.383931 0.867469 O\n0.380930 0.368240 0.876314 O\n0.606721 0.637541 0.887979 O\n0.108325 0.613884 0.861885 O\n0.619438 0.133231 0.877903 O\n0.887553 0.619833 0.637663 O\n0.860247 0.107916 0.610269 O\n0.360542 0.121327 0.613278 O\n0.874569 0.884658 0.390007 O\n0.361909 0.883821 0.382313 O\n0.882388 0.382774 0.371570 O\n0.120073 0.616832 0.374070 O\n0.635304 0.123360 0.392126 O\n0.140019 0.111659 0.387963 O\n0.620088 0.860812 0.114928 O\n0.877789 0.877804 0.874774 F\n0.123927 0.119646 0.876312 F\n0.634081 0.883293 0.620992 F\n0.130995 0.882748 0.618559 F\n0.379680 0.622593 0.620181 F\n0.621638 0.378684 0.626225 F\n0.120413 0.381696 0.632705 F\n0.621683 0.625974 0.377755 F\n0.371620 0.378908 0.377873 F\n0.902430 0.596125 0.114659 F\n0.385105 0.628107 0.120838 F\n0.594787 0.349104 0.137308 F\n0.123900 0.877553 0.121858 F\n0.878903 0.124193 0.123872 F\n0.095765 0.402124 0.114204 F\n0.404147 0.153478 0.131298 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 4.958928177949378,
"density_atomic": 0.05737975583916562,
"volume": 697.1099722368853,
"volume_molar": 10.495235945025538,
"formula_full": "Os8 O16 F16",
"formula_reduced": "Os(OF)2",
"formula_anonymous": "AB2C2",
"energy": -257.99527106,
"energy_per_atom": -6.4498817765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.61127106,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0026489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.110000Z",
"spacegroup": 1
},
{
"id": "mp-554033",
"created_at": "2022-09-04T14:40:56.624574Z",
"structure_string": "Na24 Si32 O76\n1.0\n23.759933 0.000000 0.000000\n0.000000 4.962806 0.000000\n0.000000 0.031330 15.587663\nNa Si O\n24 32 76\ndirect\n0.229058 0.260408 0.507622 Na\n0.483377 0.766051 0.572393 Na\n0.049923 0.260801 0.472053 Na\n0.400434 0.237193 0.605315 Na\n0.638872 0.264395 0.043194 Na\n0.983377 0.233949 0.927607 Na\n0.549923 0.739199 0.027947 Na\n0.729058 0.739592 0.992378 Na\n0.819949 0.265104 0.967963 Na\n0.450077 0.260801 0.972053 Na\n0.900434 0.762807 0.894685 Na\n0.270942 0.260408 0.007622 Na\n0.599566 0.762807 0.394685 Na\n0.861128 0.264395 0.543194 Na\n0.950077 0.739199 0.527947 Na\n0.099566 0.237193 0.105315 Na\n0.516623 0.233949 0.427607 Na\n0.180051 0.734896 0.032037 Na\n0.770942 0.739592 0.492378 Na\n0.680051 0.265104 0.467963 Na\n0.319949 0.734896 0.532037 Na\n0.016623 0.766051 0.072393 Na\n0.361128 0.735605 0.956806 Na\n0.138872 0.735605 0.456806 Na\n0.283998 0.295130 0.252141 Si\n0.805888 0.202652 0.361919 Si\n0.394942 0.698699 0.733816 Si\n0.716002 0.704870 0.747859 Si\n0.635455 0.803053 0.588512 Si\n0.493147 0.789859 0.856627 Si\n0.006853 0.789859 0.356627 Si\n0.566000 0.299557 0.825816 Si\n0.066000 0.700443 0.674184 Si\n0.061657 0.697457 0.879883 Si\n0.934000 0.299557 0.325816 Si\n0.658561 0.801723 0.177136 Si\n0.364545 0.196947 0.411488 Si\n0.993147 0.210141 0.643373 Si\n0.506853 0.210141 0.143373 Si\n0.694112 0.202652 0.861919 Si\n0.938343 0.302543 0.120117 Si\n0.305888 0.797348 0.138081 Si\n0.894942 0.301301 0.766184 Si\n0.561657 0.302543 0.620117 Si\n0.438343 0.697457 0.379883 Si\n0.605058 0.301301 0.266184 Si\n0.341439 0.198277 0.822864 Si\n0.864545 0.803053 0.088512 Si\n0.841439 0.801723 0.677136 Si\n0.135455 0.196947 0.911488 Si\n0.158561 0.198277 0.322864 Si\n0.434000 0.700443 0.174184 Si\n0.194112 0.797348 0.638081 Si\n0.216002 0.295130 0.752141 Si\n0.105058 0.698699 0.233816 Si\n0.783998 0.704870 0.247859 Si\n0.173702 0.264715 0.992976 O\n0.071086 0.729158 0.776679 O\n0.514535 0.108437 0.859856 O\n0.957819 0.266524 0.558425 O\n0.854265 0.120880 0.702200 O\n0.326298 0.264715 0.492976 O\n0.961121 0.261022 0.735358 O\n0.222003 0.729791 0.547382 O\n0.428914 0.729158 0.276679 O\n0.014535 0.891563 0.640144 O\n0.335213 0.222437 0.316721 O\n0.608946 0.241537 0.366815 O\n0.277997 0.729791 0.047382 O\n0.877901 0.621229 0.747502 O\n0.422588 0.382600 0.407123 O\n0.571086 0.270842 0.723321 O\n0.777997 0.270209 0.452618 O\n0.854799 0.748272 0.578003 O\n0.622099 0.621229 0.247502 O\n0.673702 0.735285 0.507024 O\n0.712214 0.392589 0.779900 O\n0.835213 0.777563 0.183279 O\n0.552166 0.609160 0.855247 O\n0.577412 0.617400 0.592877 O\n0.645201 0.748272 0.078003 O\n0.928914 0.270842 0.223321 O\n0.538879 0.261022 0.235358 O\n0.274306 0.249825 0.803717 O\n0.624579 0.212482 0.873107 O\n0.711647 0.890426 0.834710 O\n0.826298 0.735285 0.007024 O\n0.664787 0.777563 0.683279 O\n0.112154 0.883601 0.923765 O\n0.287786 0.607411 0.220100 O\n0.461121 0.738978 0.764642 O\n0.999689 0.237967 0.083725 O\n0.391054 0.758463 0.633185 O\n0.377901 0.378771 0.752498 O\n0.774306 0.750175 0.696283 O\n0.354265 0.879120 0.797800 O\n0.122099 0.378771 0.252498 O\n0.387846 0.883601 0.423765 O\n0.000311 0.762033 0.916275 O\n0.500311 0.237967 0.583725 O\n0.725694 0.750175 0.196283 O\n0.145735 0.879120 0.297800 O\n0.947834 0.609160 0.355247 O\n0.722003 0.270209 0.952618 O\n0.887846 0.116399 0.076235 O\n0.788353 0.890426 0.334710 O\n0.164787 0.222437 0.816721 O\n0.457819 0.733476 0.941575 O\n0.077412 0.382600 0.907123 O\n0.645735 0.120880 0.202200 O\n0.108946 0.758463 0.133185 O\n0.985465 0.108437 0.359856 O\n0.145201 0.251728 0.421997 O\n0.211647 0.109574 0.665290 O\n0.875421 0.212482 0.373107 O\n0.787786 0.392589 0.279900 O\n0.124579 0.787518 0.626893 O\n0.375421 0.787518 0.126893 O\n0.542181 0.266524 0.058425 O\n0.042181 0.733476 0.441575 O\n0.354799 0.251728 0.921997 O\n0.499689 0.762033 0.416275 O\n0.225694 0.249825 0.303717 O\n0.447834 0.390840 0.144753 O\n0.891054 0.241537 0.866815 O\n0.612154 0.116399 0.576235 O\n0.485465 0.891563 0.140144 O\n0.288353 0.109574 0.165290 O\n0.212214 0.607411 0.720100 O\n0.052166 0.390840 0.644753 O\n0.922588 0.617400 0.092877 O\n0.038879 0.738978 0.264642 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.4089522245478143,
"density_atomic": 0.07181586784860498,
"volume": 1838.0339046834213,
"volume_molar": 8.38552946640605,
"formula_full": "Na24 Si32 O76",
"formula_reduced": "Na6Si8O19",
"formula_anonymous": "A6B8C19",
"energy": -972.93024446,
"energy_per_atom": -7.370683670151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.71824446,
"band_gap": 4.459099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.042366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.359000Z",
"spacegroup": 14
},
{
"id": "mp-1224070",
"created_at": "2022-09-04T14:40:56.082238Z",
"structure_string": "Hg4 Br4 Cl4\n1.0\n4.291012 0.000000 0.000000\n0.000000 7.435465 0.000000\n0.000000 0.000000 13.595347\nHg Br Cl\n4 4 4\ndirect\n0.437604 0.913163 0.870395 Hg\n0.937604 0.586837 0.129605 Hg\n0.562396 0.413163 0.629605 Hg\n0.062396 0.086837 0.370395 Hg\n0.709131 0.169419 0.235481 Br\n0.209131 0.330581 0.764519 Br\n0.290869 0.669419 0.264519 Br\n0.790869 0.830581 0.735481 Br\n0.095185 0.990122 0.998175 Cl\n0.595185 0.509878 0.001825 Cl\n0.904815 0.490122 0.501825 Cl\n0.404815 0.009878 0.498175 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hg",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Hg",
"density": 4.837992216190537,
"density_atomic": 0.02766451664211297,
"volume": 433.7686486715157,
"volume_molar": 21.76846549645712,
"formula_full": "Hg4 Br4 Cl4",
"formula_reduced": "HgBrCl",
"formula_anonymous": "ABC",
"energy": -26.15575817,
"energy_per_atom": -2.1796465141666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.56375817,
"band_gap": 2.5935,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.401000Z",
"spacegroup": 19
},
{
"id": "mp-29295",
"created_at": "2022-09-04T14:40:42.213172Z",
"structure_string": "Sr12 Sb16 S36\n1.0\n4.062633 0.000000 0.000000\n0.000000 16.723424 0.000000\n0.000000 0.000000 24.481343\nSr Sb S\n12 16 36\ndirect\n0.756338 0.378089 0.055137 Sr\n0.256338 0.621911 0.944863 Sr\n0.256338 0.121911 0.555137 Sr\n0.756338 0.878089 0.444863 Sr\n0.757505 0.174853 0.176028 Sr\n0.257505 0.825147 0.823972 Sr\n0.257505 0.325147 0.676028 Sr\n0.757505 0.674853 0.323972 Sr\n0.760196 0.443441 0.233542 Sr\n0.260196 0.556559 0.766458 Sr\n0.260196 0.056559 0.733542 Sr\n0.760196 0.943441 0.266458 Sr\n0.727232 0.832400 0.988741 Sb\n0.227232 0.167600 0.011259 Sb\n0.227232 0.667600 0.488741 Sb\n0.727232 0.332400 0.511259 Sb\n0.236878 0.090924 0.394521 Sb\n0.736878 0.909076 0.605479 Sb\n0.736878 0.409076 0.894521 Sb\n0.236878 0.590924 0.105479 Sb\n0.205684 0.257000 0.322510 Sb\n0.705684 0.743000 0.677490 Sb\n0.705684 0.243000 0.822510 Sb\n0.205684 0.757000 0.177490 Sb\n0.209480 0.472520 0.389174 Sb\n0.709480 0.527480 0.610826 Sb\n0.709480 0.027480 0.889174 Sb\n0.209480 0.972520 0.110826 Sb\n0.786682 0.640975 0.192382 S\n0.286682 0.359025 0.807618 S\n0.286682 0.859025 0.692382 S\n0.786682 0.140975 0.307618 S\n0.766687 0.561144 0.037489 S\n0.266687 0.438856 0.962511 S\n0.266687 0.938856 0.537489 S\n0.766687 0.061144 0.462511 S\n0.255908 0.451623 0.138307 S\n0.755908 0.548377 0.861693 S\n0.755908 0.048377 0.638307 S\n0.255908 0.951623 0.361693 S\n0.254835 0.251937 0.093447 S\n0.754835 0.748063 0.906553 S\n0.754835 0.248063 0.593447 S\n0.772543 0.563959 0.427856 S\n0.254835 0.751937 0.406553 S\n0.278152 0.132718 0.847009 S\n0.278152 0.632718 0.652991 S\n0.778152 0.367282 0.347009 S\n0.257109 0.541782 0.300219 S\n0.757109 0.458218 0.699781 S\n0.757109 0.958218 0.800219 S\n0.257109 0.041782 0.199781 S\n0.247592 0.797197 0.273823 S\n0.747592 0.202803 0.726177 S\n0.747592 0.702803 0.773823 S\n0.247592 0.297197 0.226177 S\n0.255280 0.256211 0.468204 S\n0.755280 0.743789 0.531796 S\n0.755280 0.243789 0.968204 S\n0.255280 0.756211 0.031796 S\n0.772543 0.063959 0.072144 S\n0.272543 0.936041 0.927856 S\n0.272543 0.436041 0.572144 S\n0.778152 0.867282 0.152991 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"S"
],
"chemical_system": "S-Sb-Sr",
"density": 4.1470692285800075,
"density_atomic": 0.03847795146907886,
"volume": 1663.2902105360477,
"volume_molar": 15.650887144653305,
"formula_full": "Sr12 Sb16 S36",
"formula_reduced": "Sr3Sb4S9",
"formula_anonymous": "A3B4C9",
"energy": -315.93162486,
"energy_per_atom": -4.9364316384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.82362486,
"band_gap": 0.9962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0834573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.398000Z",
"spacegroup": 33
},
{
"id": "mp-15576",
"created_at": "2022-09-04T14:40:55.631591Z",
"structure_string": "Dy12 Ga20 O48\n1.0\n-6.205749 6.205749 6.205749\n6.205749 -6.205749 6.205749\n6.205749 6.205749 -6.205749\nDy Ga O\n12 20 48\ndirect\n0.750000 0.625000 0.875000 Dy\n0.250000 0.875000 0.625000 Dy\n0.625000 0.250000 0.875000 Dy\n0.875000 0.750000 0.625000 Dy\n0.875000 0.625000 0.250000 Dy\n0.625000 0.875000 0.750000 Dy\n0.250000 0.375000 0.125000 Dy\n0.750000 0.125000 0.375000 Dy\n0.375000 0.750000 0.125000 Dy\n0.125000 0.250000 0.375000 Dy\n0.125000 0.375000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.375000 0.625000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.250000 0.625000 0.375000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.528793 0.405299 0.822617 O\n0.822617 0.528793 0.405299 O\n0.793824 0.876506 0.971207 O\n0.417318 0.094701 0.623494 O\n0.876506 0.405299 0.082682 O\n0.677383 0.082682 0.706176 O\n0.822617 0.793824 0.417318 O\n0.405299 0.822617 0.528793 O\n0.623494 0.706176 0.528793 O\n0.417318 0.822617 0.793824 O\n0.405299 0.082682 0.876506 O\n0.094701 0.971207 0.677383 O\n0.971207 0.677383 0.094701 O\n0.793824 0.417318 0.822617 O\n0.528793 0.623494 0.706176 O\n0.706176 0.528793 0.623494 O\n0.082682 0.876506 0.405299 O\n0.971207 0.793824 0.876506 O\n0.082682 0.706176 0.677383 O\n0.376506 0.293824 0.471207 O\n0.623494 0.417318 0.094701 O\n0.094701 0.623494 0.417318 O\n0.706176 0.677383 0.082682 O\n0.677383 0.094701 0.971207 O\n0.471207 0.594701 0.177383 O\n0.177383 0.471207 0.594701 O\n0.206176 0.123494 0.028793 O\n0.582682 0.905299 0.376506 O\n0.123494 0.594701 0.917318 O\n0.322617 0.917318 0.293824 O\n0.177383 0.206176 0.582682 O\n0.594701 0.177383 0.471207 O\n0.322617 0.905299 0.028793 O\n0.293824 0.322617 0.917318 O\n0.905299 0.376506 0.582682 O\n0.123494 0.028793 0.206176 O\n0.376506 0.582682 0.905299 O\n0.917318 0.293824 0.322617 O\n0.028793 0.206176 0.123494 O\n0.917318 0.123494 0.594701 O\n0.293824 0.471207 0.376506 O\n0.471207 0.376506 0.293824 O\n0.206176 0.582682 0.177383 O\n0.028793 0.322617 0.905299 O\n0.905299 0.028793 0.322617 O\n0.594701 0.917318 0.123494 O\n0.582682 0.177383 0.206176 O\n0.876506 0.971207 0.793824 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"O"
],
"chemical_system": "Dy-Ga-O",
"density": 7.143402700071862,
"density_atomic": 0.08368495323168079,
"volume": 955.9663584745152,
"volume_molar": 7.196204965697687,
"formula_full": "Dy12 Ga20 O48",
"formula_reduced": "Dy3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.36272803,
"energy_per_atom": -7.392034100375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.38672803,
"band_gap": 3.3047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.016947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.419000Z",
"spacegroup": 230
},
{
"id": "mp-1205334",
"created_at": "2022-09-04T14:40:54.196279Z",
"structure_string": "Mg2 Cu4 Si2 S8\n1.0\n0.000000 0.000000 -6.204016\n0.000000 -6.457781 0.000000\n-7.566734 0.000000 0.000000\nMg Cu Si S\n2 4 2 8\ndirect\n0.997117 0.654560 0.500000 Mg\n0.497117 0.345440 0.000000 Mg\n0.006767 0.177312 0.247621 Cu\n0.006767 0.177312 0.752379 Cu\n0.506767 0.822688 0.252379 Cu\n0.506767 0.822688 0.747621 Cu\n0.498856 0.322132 0.500000 Si\n0.998856 0.677868 0.000000 Si\n0.376820 0.161630 0.270788 S\n0.376820 0.161630 0.729212 S\n0.876820 0.838370 0.229212 S\n0.876820 0.838370 0.770788 S\n0.846230 0.305844 0.500000 S\n0.346230 0.694156 0.000000 S\n0.395523 0.640676 0.500000 S\n0.895523 0.359324 0.000000 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-Mg-S-Si",
"density": 3.371334784326635,
"density_atomic": 0.05277828737289234,
"volume": 303.15496762818077,
"volume_molar": 11.410261794688424,
"formula_full": "Mg2 Cu4 Si2 S8",
"formula_reduced": "MgCu2SiS4",
"formula_anonymous": "ABC2D4",
"energy": -78.85342601,
"energy_per_atom": -4.928339125625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.82942601,
"band_gap": 1.6730999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.802000Z",
"spacegroup": 31
}
]
}