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{
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"results": [
{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
"nsites": 53,
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"elements": [
"Na",
"U",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-U",
"density": 3.2554575055352677,
"density_atomic": 0.08797015139237878,
"volume": 602.4770807043491,
"volume_molar": 6.8456637446706985,
"formula_full": "Na2 U2 Co1 H8 C12 O28",
"formula_reduced": "Na2U2CoH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -401.16709242,
"energy_per_atom": -7.569190423018869,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -380.29309242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0003386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.615000Z",
"spacegroup": 2
},
{
"id": "mp-1197622",
"created_at": "2022-09-04T14:43:52.292486Z",
"structure_string": "Na4 Tl2 P6 H14 N6 O16\n1.0\n8.123905 0.000000 0.000000\n1.903315 7.933295 0.000000\n1.239848 1.791368 8.535053\nNa Tl P H N O\n4 2 6 14 6 16\ndirect\n0.926500 0.000975 0.330815 Na\n0.073500 0.999025 0.669185 Na\n0.147182 0.152643 0.995228 Na\n0.852818 0.847357 0.004772 Na\n0.625692 0.714692 0.425344 Tl\n0.374308 0.285308 0.574656 Tl\n0.248859 0.718985 0.149213 P\n0.751141 0.281015 0.850787 P\n0.554981 0.166748 0.152645 P\n0.445019 0.833252 0.847355 P\n0.786372 0.413160 0.129098 P\n0.213628 0.586840 0.870902 P\n0.535834 0.718008 0.089671 H\n0.464166 0.281992 0.910329 H\n0.255248 0.438645 0.125664 H\n0.744752 0.561355 0.874336 H\n0.511203 0.421640 0.235906 H\n0.488797 0.578360 0.764094 H\n0.971866 0.682129 0.619944 H\n0.028134 0.317871 0.380056 H\n0.066194 0.640568 0.460510 H\n0.933806 0.359432 0.539490 H\n0.250151 0.847636 0.394717 H\n0.749849 0.152364 0.605283 H\n0.269579 0.041723 0.345107 H\n0.730421 0.958277 0.654893 H\n0.422390 0.785011 0.045368 N\n0.577610 0.214989 0.954632 N\n0.214411 0.563364 0.067146 N\n0.785589 0.436636 0.932854 N\n0.613815 0.327910 0.212810 N\n0.386185 0.672090 0.787190 N\n0.098580 0.868734 0.126716 O\n0.901420 0.131266 0.873284 O\n0.679901 0.000177 0.206236 O\n0.320099 0.999823 0.793764 O\n0.296919 0.638277 0.315053 O\n0.703081 0.361723 0.684947 O\n0.942516 0.283321 0.184135 O\n0.057484 0.716679 0.815865 O\n0.752891 0.593834 0.161908 O\n0.247109 0.406166 0.838092 O\n0.366145 0.182292 0.201440 O\n0.633855 0.817708 0.798560 O\n0.956041 0.693436 0.508808 O\n0.043959 0.306564 0.491192 O\n0.211826 0.960398 0.425004 O\n0.788174 0.039602 0.574996 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Tl",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P-Tl",
"density": 3.1416237149115447,
"density_atomic": 0.0872602745443938,
"volume": 550.0784893311322,
"volume_molar": 6.90135435791716,
"formula_full": "Na4 Tl2 P6 H14 N6 O16",
"formula_reduced": "Na2TlP3H7N3O8",
"formula_anonymous": "AB2C3D3E7F8",
"energy": -295.46171209,
"energy_per_atom": -6.1554523352083335,
"energy_above_hull": null,
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"energy_uncorrected": -282.30371209,
"band_gap": 4.3761,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.467000Z",
"spacegroup": 2
},
{
"id": "mp-1221506",
"created_at": "2022-09-04T14:47:11.919814Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O26\n1.0\n5.574653 0.000000 0.000000\n-0.069753 7.246577 0.000000\n-1.384655 -0.677660 14.632926\nNa Ti Nb Si P O\n11 1 2 4 2 26\ndirect\n0.505696 0.760954 0.497103 Na\n0.496310 0.242413 0.500289 Na\n0.294787 0.009363 0.265290 Na\n0.705136 0.991338 0.736078 Na\n0.805174 0.492649 0.133596 Na\n0.194865 0.507115 0.866332 Na\n0.999952 0.499543 0.500046 Na\n0.752726 0.264118 0.921919 Na\n0.247210 0.735883 0.078175 Na\n0.817593 0.018057 0.100455 Na\n0.182483 0.982070 0.899572 Na\n0.026048 0.000882 0.491818 Ti\n0.698095 0.507016 0.716091 Nb\n0.301519 0.492406 0.284013 Nb\n0.802253 0.204801 0.316107 Si\n0.196181 0.795731 0.684515 Si\n0.817103 0.781165 0.303678 Si\n0.182626 0.218259 0.695135 Si\n0.686661 0.744243 0.933511 P\n0.313252 0.255668 0.066517 P\n0.744335 0.569822 0.870166 O\n0.255341 0.430168 0.129801 O\n0.587644 0.257357 0.056832 O\n0.412269 0.742640 0.943146 O\n0.566671 0.676551 0.258104 O\n0.432791 0.323340 0.741727 O\n0.950112 0.303667 0.744424 O\n0.050422 0.696535 0.254838 O\n0.541545 0.289644 0.281386 O\n0.457758 0.710698 0.718059 O\n0.981797 0.685449 0.727689 O\n0.017315 0.314354 0.272750 O\n0.829498 0.725630 0.028661 O\n0.170446 0.274269 0.971347 O\n0.764321 0.927336 0.891694 O\n0.235733 0.072666 0.108414 O\n0.741381 0.990680 0.579187 O\n0.265571 0.003414 0.423935 O\n0.796047 0.994412 0.264775 O\n0.204079 0.006166 0.735255 O\n0.678070 0.484450 0.593392 O\n0.321934 0.514943 0.406664 O\n0.841873 0.789741 0.414161 O\n0.164479 0.210525 0.584643 O\n0.837258 0.199110 0.426473 O\n0.153290 0.801876 0.574377 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Ti",
"Nb",
"Si",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P-Si-Ti",
"density": 3.0249542591760465,
"density_atomic": 0.07781725457285184,
"volume": 591.1285389403606,
"volume_molar": 7.738824497286941,
"formula_full": "Na11 Ti1 Nb2 Si4 P2 O26",
"formula_reduced": "Na11TiNb2Si4(PO13)2",
"formula_anonymous": "AB2C2D4E11F26",
"energy": -331.62767816,
"energy_per_atom": -7.209297351304349,
"energy_above_hull": null,
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"energy_uncorrected": -313.76567816,
"band_gap": 0.6257000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.299000Z",
"spacegroup": 1
},
{
"id": "mp-1210891",
"created_at": "2022-09-04T14:42:11.224997Z",
"structure_string": "Na12 Ti8 Mn12 Si16 O64 F8\n1.0\n0.000000 9.793867 0.000000\n9.664066 0.000000 -4.721552\n-9.585041 0.000000 -10.104201\nNa Ti Mn Si O F\n12 8 12 16 64 8\ndirect\n0.607733 0.201057 0.989872 Na\n0.392267 0.798943 0.010128 Na\n0.107733 0.298943 0.510128 Na\n0.892267 0.701057 0.489872 Na\n0.380788 0.426493 0.919365 Na\n0.619212 0.573507 0.080635 Na\n0.880788 0.073507 0.580635 Na\n0.119212 0.926493 0.419365 Na\n0.124677 0.923594 0.920841 Na\n0.875323 0.076406 0.079159 Na\n0.624677 0.576406 0.579159 Na\n0.375323 0.423594 0.420841 Na\n0.401682 0.779185 0.752151 Ti\n0.598318 0.220815 0.247849 Ti\n0.901682 0.720815 0.747849 Ti\n0.098318 0.279185 0.252151 Ti\n0.105946 0.283672 0.767704 Ti\n0.894054 0.716328 0.232296 Ti\n0.605946 0.216328 0.732296 Ti\n0.394054 0.783672 0.267704 Ti\n0.386459 0.803391 0.513354 Mn\n0.613541 0.196609 0.486646 Mn\n0.886459 0.696609 0.986646 Mn\n0.113541 0.303391 0.013354 Mn\n0.372329 0.435634 0.679546 Mn\n0.627671 0.564366 0.320454 Mn\n0.872329 0.064366 0.820454 Mn\n0.127671 0.935634 0.179546 Mn\n0.134054 0.935707 0.680090 Mn\n0.865946 0.064293 0.319910 Mn\n0.634054 0.564293 0.819910 Mn\n0.365946 0.435707 0.180090 Mn\n0.341724 0.117612 0.856092 Si\n0.658276 0.882388 0.143908 Si\n0.841724 0.382388 0.643908 Si\n0.158276 0.617612 0.356092 Si\n0.668709 0.878143 0.642830 Si\n0.331291 0.121857 0.357170 Si\n0.168709 0.621857 0.857170 Si\n0.831291 0.378143 0.142830 Si\n0.165510 0.614256 0.585106 Si\n0.834490 0.385744 0.414894 Si\n0.665510 0.885744 0.914894 Si\n0.334490 0.114256 0.085106 Si\n0.336162 0.121155 0.585692 Si\n0.663838 0.878845 0.414308 Si\n0.836162 0.378845 0.914308 Si\n0.163838 0.621155 0.085692 Si\n0.519872 0.381817 0.275888 O\n0.480128 0.618183 0.724112 O\n0.019872 0.118183 0.224112 O\n0.980128 0.881817 0.775888 O\n0.221081 0.474841 0.799177 O\n0.778919 0.525159 0.200823 O\n0.721081 0.025159 0.700823 O\n0.278919 0.974841 0.299177 O\n0.028725 0.122067 0.736889 O\n0.971275 0.877933 0.263111 O\n0.528725 0.377933 0.763111 O\n0.471275 0.622067 0.236889 O\n0.506330 0.844529 0.650867 O\n0.493670 0.155471 0.349133 O\n0.006330 0.655471 0.849133 O\n0.993670 0.344529 0.150867 O\n0.235997 0.241671 0.872435 O\n0.764003 0.758329 0.127565 O\n0.735997 0.258329 0.627565 O\n0.264003 0.741671 0.372435 O\n0.746293 0.019434 0.921513 O\n0.253707 0.980566 0.078487 O\n0.246293 0.480566 0.578487 O\n0.753707 0.519434 0.421513 O\n0.759598 0.762974 0.667598 O\n0.240402 0.237026 0.332402 O\n0.259598 0.737026 0.832402 O\n0.740402 0.262974 0.167598 O\n0.272684 0.978028 0.577799 O\n0.727316 0.021972 0.422201 O\n0.772684 0.521972 0.922201 O\n0.227316 0.478028 0.077799 O\n0.378112 0.112345 0.970343 O\n0.621888 0.887655 0.029657 O\n0.878112 0.387655 0.529657 O\n0.121888 0.612345 0.470343 O\n0.487046 0.153292 0.813215 O\n0.512954 0.846708 0.186785 O\n0.987046 0.346708 0.686785 O\n0.012954 0.653292 0.313215 O\n0.197533 0.651604 0.979386 O\n0.802467 0.348396 0.020614 O\n0.697533 0.848396 0.520614 O\n0.302467 0.151604 0.479386 O\n0.002222 0.367357 0.896698 O\n0.997778 0.632643 0.103302 O\n0.502222 0.132643 0.603302 O\n0.497778 0.867357 0.396698 O\n0.277464 0.976412 0.791142 O\n0.722536 0.023588 0.208858 O\n0.777464 0.523588 0.708858 O\n0.222536 0.476412 0.291142 O\n0.259532 0.746311 0.632155 O\n0.740468 0.253689 0.367845 O\n0.759532 0.753689 0.867845 O\n0.240468 0.246311 0.132155 O\n0.519299 0.866700 0.855107 O\n0.480701 0.133300 0.144893 O\n0.019299 0.633300 0.644893 O\n0.980701 0.366700 0.355107 O\n0.258694 0.241986 0.669061 O\n0.741306 0.758014 0.330939 O\n0.758694 0.258014 0.830939 O\n0.241306 0.741986 0.169061 O\n0.014638 0.121857 0.956673 F\n0.985362 0.878143 0.043327 F\n0.514638 0.378143 0.543327 F\n0.485362 0.621857 0.456673 F\n0.007989 0.890404 0.558248 F\n0.992011 0.109596 0.441752 F\n0.507989 0.609596 0.941752 F\n0.492011 0.390404 0.058248 F\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti",
"density": 3.492191220393179,
"density_atomic": 0.08573987712942238,
"volume": 1399.5821316475967,
"volume_molar": 7.023733834968898,
"formula_full": "Na12 Ti8 Mn12 Si16 O64 F8",
"formula_reduced": "Na3Ti2Mn3Si4(O8F)2",
"formula_anonymous": "A2B2C3D3E4F16",
"energy": -961.6489022600002,
"energy_per_atom": -8.013740852166668,
"energy_above_hull": null,
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"energy_uncorrected": -893.96890226,
"band_gap": 0.0,
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"total_magnetization": 55.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 14
},
{
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"La",
"Zn",
"Si",
"O"
],
"chemical_system": "La-Na-O-Si-Sr-Zn",
"density": 3.457913676807991,
"density_atomic": 0.0753546652772297,
"volume": 1539.3871046103936,
"volume_molar": 7.991729162148824,
"formula_full": "Na12 Sr4 La4 Zn4 Si24 O68",
"formula_reduced": "Na3SrLaZnSi6O17",
"formula_anonymous": "ABCD3E6F17",
"energy": -875.94114247,
"energy_per_atom": -7.551216745431035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.22514247,
"band_gap": 4.516100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0314933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.456000Z",
"spacegroup": 54
}
]
}