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{
"id": "mp-1183322",
"created_at": "2022-09-04T14:47:19.582728Z",
"structure_string": "Ba3 Nb1\n1.0\n0.000000 4.455978 4.455978\n4.455978 0.000000 4.455978\n4.455978 4.455978 0.000000\nBa Nb\n3 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Nb\n",
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{
"id": "mp-1246346",
"created_at": "2022-09-04T14:47:19.610785Z",
"structure_string": "Sr3 Zn6 N6\n1.0\n6.108125 0.076348 -0.006140\n8.794505 5.562548 0.000000\n0.007723 -0.012210 6.324399\nSr Zn N\n3 6 6\ndirect\n0.000000 0.324676 0.500000 Sr\n0.000000 0.675324 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.714922 0.980118 0.862082 Zn\n0.714922 0.304959 0.862082 Zn\n0.285078 0.019882 0.137918 Zn\n0.285078 0.695041 0.137918 Zn\n0.262703 0.868648 0.649271 Zn\n0.737297 0.131352 0.350729 Zn\n0.389520 0.972635 0.803052 N\n0.389520 0.637845 0.803052 N\n0.610480 0.027365 0.196948 N\n0.610480 0.362155 0.196948 N\n0.522727 0.238636 0.678278 N\n0.477273 0.761364 0.321722 N\n",
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"formula_full": "Sr3 Zn6 N6",
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{
"id": "mp-773757",
"created_at": "2022-09-04T14:47:17.792018Z",
"structure_string": "Na2 Li5 Ti3 Fe1 P6 O24\n1.0\n4.304817 2.502572 7.507858\n-4.316064 2.509640 7.511477\n0.000247 -4.957315 7.491926\nNa Li Ti Fe P O\n2 5 3 1 6 24\ndirect\n0.021541 0.991510 0.973528 Na\n0.493215 0.504854 0.499276 Na\n0.343722 0.712947 0.102835 Li\n0.111720 0.343230 0.706653 Li\n0.898355 0.653196 0.283724 Li\n0.651405 0.285671 0.899403 Li\n0.711393 0.106492 0.340878 Li\n0.145991 0.145306 0.150218 Ti\n0.634562 0.661974 0.653064 Ti\n0.853349 0.855813 0.849065 Ti\n0.344804 0.344494 0.347540 Fe\n0.039493 0.754854 0.454227 P\n0.548814 0.955608 0.244313 P\n0.239109 0.548729 0.959490 P\n0.751487 0.457464 0.039741 P\n0.456374 0.040310 0.758017 P\n0.953998 0.250330 0.547186 P\n0.995347 0.823368 0.600624 O\n0.124728 0.881587 0.247068 O\n0.109291 0.746283 0.871365 O\n0.394738 0.991647 0.190262 O\n0.464228 0.843793 0.798785 O\n0.185106 0.551439 0.489279 O\n0.525842 0.806193 0.446226 O\n0.211289 0.555458 0.143986 O\n0.189009 0.388914 0.001514 O\n0.753933 0.869828 0.114677 O\n0.132745 0.237879 0.545541 O\n0.447642 0.513061 0.818964 O\n0.546791 0.489165 0.184403 O\n0.851587 0.777309 0.458841 O\n0.249146 0.131339 0.879029 O\n0.814801 0.606492 0.998257 O\n0.771715 0.462181 0.852039 O\n0.493280 0.175718 0.550279 O\n0.805543 0.456142 0.515640 O\n0.549125 0.142201 0.216768 O\n0.601880 0.008693 0.821421 O\n0.879290 0.251205 0.124189 O\n0.864996 0.123735 0.752106 O\n0.990615 0.192288 0.395482 O\n",
"nsites": 41,
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"elements": [
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"density": 2.9233556459037655,
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"formula_full": "Na2 Li5 Ti3 Fe1 P6 O24",
"formula_reduced": "Na2Li5Ti3Fe(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-799384",
"created_at": "2022-09-04T14:47:17.792622Z",
"structure_string": "Li4 Co7 O3 F13\n1.0\n6.065172 0.000000 0.000000\n-2.953034 5.329766 0.000000\n-0.273607 -3.368621 9.983270\nLi Co O F\n4 7 3 13\ndirect\n0.962669 0.244571 0.938832 Li\n0.571462 0.791791 0.559000 Li\n0.432758 0.224638 0.440504 Li\n0.058678 0.763528 0.057583 Li\n0.727934 0.990711 0.750156 Co\n0.692119 0.456740 0.771154 Co\n0.980242 0.491950 0.500434 Co\n0.495265 0.486482 0.001294 Co\n0.276375 0.003287 0.747012 Co\n0.743470 0.990316 0.251482 Co\n0.243290 0.498629 0.249140 Co\n0.438673 0.529504 0.867028 O\n0.415578 0.037319 0.858343 O\n0.642383 0.039352 0.626217 O\n0.893399 0.990710 0.864304 F\n0.876124 0.502941 0.873078 F\n0.371505 0.501816 0.370971 F\n0.092276 0.503174 0.633937 F\n0.876917 0.028170 0.363524 F\n0.370204 0.952568 0.383987 F\n0.105812 0.972485 0.639941 F\n0.883950 0.480802 0.375367 F\n0.637869 0.518426 0.627686 F\n0.115954 0.483232 0.127204 F\n0.112157 0.019675 0.122571 F\n0.622128 0.970039 0.133733 F\n0.610804 0.527139 0.115520 F\n",
"nsites": 27,
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"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.7833290239760906,
"density_atomic": 0.08366420408733993,
"volume": 322.7186619956818,
"volume_molar": 7.19798966080318,
"formula_full": "Li4 Co7 O3 F13",
"formula_reduced": "Li4Co7O3F13",
"formula_anonymous": "A3B4C7D13",
"energy": -99.29961246,
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"updated_at": "2021-11-28T01:38:05.830000Z",
"spacegroup": 1
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{
"id": "mp-1201589",
"created_at": "2022-09-04T14:47:17.796630Z",
"structure_string": "Fe6 Se6 O20\n1.0\n8.332360 0.000000 0.000000\n2.997500 7.775221 0.000000\n2.938529 3.127498 7.467575\nFe Se O\n6 6 20\ndirect\n0.470924 0.337292 0.703182 Fe\n0.529076 0.662708 0.296818 Fe\n0.637942 0.273131 0.101429 Fe\n0.362058 0.726869 0.898571 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.269385 0.433164 0.270425 Se\n0.730615 0.566836 0.729575 Se\n0.170962 0.178012 0.803491 Se\n0.829038 0.821988 0.196509 Se\n0.823496 0.206155 0.443597 Se\n0.176504 0.793845 0.556403 Se\n0.194328 0.550723 0.071805 O\n0.805672 0.449277 0.928195 O\n0.653956 0.407570 0.469416 O\n0.346044 0.592430 0.530584 O\n0.717266 0.129776 0.358801 O\n0.282734 0.870224 0.641199 O\n0.388089 0.216736 0.269103 O\n0.611911 0.783264 0.730897 O\n0.356846 0.201884 0.622953 O\n0.643154 0.798116 0.377047 O\n0.226430 0.307577 0.881356 O\n0.773570 0.692423 0.118644 O\n0.218988 0.955611 0.951230 O\n0.781012 0.044389 0.048770 O\n0.608606 0.133720 0.790021 O\n0.391394 0.866280 0.209979 O\n0.974515 0.300577 0.264428 O\n0.025485 0.699423 0.735572 O\n0.456262 0.530685 0.175713 O\n0.543738 0.469315 0.824287 O\n",
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"volume": 483.79386926755814,
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"formula_full": "Fe6 Se6 O20",
"formula_reduced": "Fe3Se3O10",
"formula_anonymous": "A3B3C10",
"energy": -212.37351416,
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"spacegroup": 2
},
{
"id": "mp-30965",
"created_at": "2022-09-04T14:47:17.797303Z",
"structure_string": "Na2 Cl2 O4\n1.0\n3.294915 3.317645 0.000000\n-3.294915 3.317645 0.000000\n0.000000 2.914626 5.852002\nNa Cl O\n2 2 4\ndirect\n0.632932 0.367068 0.250000 Na\n0.367068 0.632932 0.750000 Na\n0.844489 0.155511 0.750000 Cl\n0.155511 0.844489 0.250000 Cl\n0.569399 0.159260 0.656401 O\n0.840740 0.430601 0.843599 O\n0.430601 0.840740 0.343599 O\n0.159260 0.569399 0.156401 O\n",
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"density": 2.347678335971384,
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"volume": 127.9406609780813,
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"formula_full": "Na2 Cl2 O4",
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{
"id": "mp-1235430",
"created_at": "2022-09-04T14:47:17.805962Z",
"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.322250 0.191571 1.244479\n2.095029 7.701043 3.340645\n1.763084 2.477605 10.086416\nLi Zn Sb O\n1 1 4 8\ndirect\n0.993434 0.339966 0.231372 Li\n0.329319 0.038553 0.174012 Zn\n0.301408 0.268230 0.548825 Sb\n0.226903 0.737621 0.113378 Sb\n0.951816 0.381536 0.859827 Sb\n0.353708 0.855791 0.545101 Sb\n0.848663 0.680783 0.733253 O\n0.740829 0.356884 0.713388 O\n0.542821 0.741250 0.233570 O\n0.252494 0.424727 0.309193 O\n0.074724 0.024807 0.650947 O\n0.998821 0.040168 0.062463 O\n0.992830 0.054402 0.384379 O\n0.291227 0.362587 0.005335 O\n",
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"formula_full": "Li1 Zn1 Sb4 O8",
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{
"id": "mp-1210543",
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"structure_string": "Th8 Co20 Si2\n1.0\n0.000000 0.000000 13.148154\n-4.406366 4.406366 6.574077\n-4.406366 -4.406366 6.574077\nTh Co Si\n8 20 2\ndirect\n0.494255 0.295445 0.704555 Th\n0.494255 0.704555 0.295445 Th\n0.448810 0.795445 0.795445 Th\n0.755745 0.795445 0.204555 Th\n0.755745 0.204555 0.795445 Th\n0.039700 0.204555 0.204555 Th\n0.801190 0.704555 0.704555 Th\n0.210300 0.295445 0.295445 Th\n0.125000 0.750000 0.250000 Co\n0.125000 0.250000 0.750000 Co\n0.625000 0.250000 0.250000 Co\n0.125000 0.750000 0.750000 Co\n0.309925 0.897327 0.626044 Co\n0.833296 0.102673 0.373956 Co\n0.185969 0.873956 0.397327 Co\n0.940075 0.873956 0.602673 Co\n0.940075 0.602673 0.873956 Co\n0.457252 0.126044 0.602673 Co\n0.416704 0.126044 0.397327 Co\n0.416704 0.397327 0.126044 Co\n0.064031 0.102673 0.626044 Co\n0.064031 0.626044 0.102673 Co\n0.792748 0.897327 0.373956 Co\n0.792748 0.373956 0.897327 Co\n0.309925 0.626044 0.897327 Co\n0.833296 0.373956 0.102673 Co\n0.457252 0.602673 0.126044 Co\n0.185969 0.397327 0.873956 Co\n0.000000 0.000000 0.000000 Si\n0.250000 0.500000 0.500000 Si\n",
"nsites": 30,
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"formula_full": "Th8 Co20 Si2",
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{
"id": "mp-1227104",
"created_at": "2022-09-04T14:47:17.815150Z",
"structure_string": "Ca2 Y2 Al6 O14\n1.0\n5.478293 -5.494594 0.000000\n5.478293 5.494594 0.000000\n0.000000 0.000000 5.098114\nCa Y Al O\n2 2 6 14\ndirect\n0.338923 0.661077 0.515431 Ca\n0.661077 0.338923 0.515431 Ca\n0.161528 0.161528 0.485004 Y\n0.838472 0.838472 0.485004 Y\n0.500000 0.000000 0.000859 Al\n0.000000 0.500000 0.000859 Al\n0.142613 0.857387 0.956196 Al\n0.354331 0.354331 0.043996 Al\n0.857387 0.142613 0.956196 Al\n0.645669 0.645669 0.043996 Al\n0.337296 0.913362 0.799208 O\n0.156311 0.402078 0.204811 O\n0.662704 0.086638 0.799208 O\n0.843689 0.597922 0.204811 O\n0.597922 0.843689 0.204811 O\n0.913362 0.337296 0.799208 O\n0.402078 0.156311 0.204811 O\n0.086638 0.662704 0.799208 O\n0.130731 0.869269 0.298725 O\n0.347187 0.347187 0.702651 O\n0.869269 0.130731 0.298725 O\n0.652813 0.652813 0.702651 O\n0.500000 0.500000 0.183347 O\n0.000000 0.000000 0.794872 O\n",
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{
"id": "mp-1228388",
"created_at": "2022-09-04T14:47:17.820675Z",
"structure_string": "Ba6 Ti2 Nb8 O30\n1.0\n12.739758 0.000000 0.000000\n0.000000 4.124253 0.000000\n0.000000 0.028725 12.674583\nBa Ti Nb O\n6 2 8 30\ndirect\n0.752810 0.967991 0.504794 Ba\n0.247190 0.967991 0.004794 Ba\n0.927843 0.958254 0.169798 Ba\n0.583793 0.948705 0.824435 Ba\n0.416207 0.948705 0.324435 Ba\n0.072157 0.958254 0.669798 Ba\n0.831036 0.498610 0.713378 Ti\n0.168964 0.498610 0.213378 Ti\n0.676143 0.489227 0.284209 Nb\n0.323857 0.489227 0.784209 Nb\n0.541288 0.484968 0.575864 Nb\n0.964254 0.485960 0.425134 Nb\n0.458712 0.484968 0.075864 Nb\n0.035746 0.485960 0.925134 Nb\n0.748838 0.398978 0.993555 Nb\n0.251162 0.398978 0.493555 Nb\n0.829575 0.925905 0.706472 O\n0.672004 0.943327 0.294541 O\n0.327996 0.943327 0.794541 O\n0.170425 0.925905 0.206472 O\n0.541512 0.943219 0.578344 O\n0.956374 0.944066 0.422142 O\n0.458488 0.943219 0.078344 O\n0.043626 0.944066 0.922142 O\n0.751067 0.947987 0.999340 O\n0.248933 0.947987 0.499340 O\n0.093196 0.451784 0.508832 O\n0.405174 0.451007 0.492544 O\n0.594826 0.451007 0.992544 O\n0.906804 0.451784 0.008832 O\n0.746172 0.447638 0.841922 O\n0.756973 0.450643 0.156393 O\n0.253828 0.447638 0.341922 O\n0.243027 0.450643 0.656393 O\n0.890597 0.443379 0.569293 O\n0.609243 0.442343 0.433095 O\n0.390757 0.442343 0.933095 O\n0.109403 0.443379 0.069293 O\n0.679022 0.445580 0.642458 O\n0.817404 0.443455 0.361310 O\n0.320978 0.445580 0.142458 O\n0.182596 0.443455 0.861310 O\n0.031058 0.445795 0.282960 O\n0.466830 0.440177 0.719187 O\n0.533170 0.440177 0.219187 O\n0.968942 0.445795 0.782960 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-Nb-O-Ti",
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"density_atomic": 0.06907448801676724,
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"formula_full": "Ba6 Ti2 Nb8 O30",
"formula_reduced": "Ba3TiNb4O15",
"formula_anonymous": "AB3C4D15",
"energy": -406.50781961,
"energy_per_atom": -8.83712651326087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.89781961,
"band_gap": 2.3023,
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"updated_at": "2021-11-28T01:38:06.490000Z",
"spacegroup": 7
},
{
"id": "mp-31007",
"created_at": "2022-09-04T14:47:17.829567Z",
"structure_string": "Tb5 Br8\n1.0\n1.971310 10.176227 0.000000\n-1.971310 10.176227 0.000000\n0.000000 9.382664 10.554792\nTb Br\n5 8\ndirect\n0.858813 0.858813 0.652403 Tb\n0.141187 0.141187 0.347597 Tb\n0.514503 0.514503 0.623425 Tb\n0.485497 0.485497 0.376575 Tb\n0.000000 0.000000 0.000000 Tb\n0.967564 0.967564 0.230452 Br\n0.032436 0.032436 0.769548 Br\n0.296947 0.296947 0.574358 Br\n0.703053 0.703053 0.425642 Br\n0.633268 0.633268 0.897559 Br\n0.672618 0.672618 0.168345 Br\n0.327382 0.327382 0.831655 Br\n0.366732 0.366732 0.102441 Br\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Tb",
"Br"
],
"chemical_system": "Br-Tb",
"density": 5.622559789145481,
"density_atomic": 0.030698840064606523,
"volume": 423.46876861279304,
"volume_molar": 19.61683486192392,
"formula_full": "Tb5 Br8",
"formula_reduced": "Tb5Br8",
"formula_anonymous": "A5B8",
"energy": -60.04883301999999,
"energy_per_atom": -4.619141001538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.77683302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0182165,
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"updated_at": "2021-11-28T01:38:06.801000Z",
"spacegroup": 12
},
{
"id": "mp-1078054",
"created_at": "2022-09-04T14:47:17.833422Z",
"structure_string": "Sn2 Rh3 S2\n1.0\n4.793885 -2.862491 0.000000\n4.793885 2.862491 0.000000\n3.084655 0.000000 4.654040\nSn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.712027 0.712027 0.712027 S\n0.287973 0.287973 0.287973 S\n",
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"nelements": 3,
"elements": [
"Sn",
"Rh",
"S"
],
"chemical_system": "Rh-S-Sn",
"density": 7.933718357089298,
"density_atomic": 0.05480323448717752,
"volume": 127.72968722562919,
"volume_molar": 10.98865936719304,
"formula_full": "Sn2 Rh3 S2",
"formula_reduced": "Sn2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy": -42.83242056,
"energy_per_atom": -6.118917222857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:06.450000Z",
"spacegroup": 166
}
]
}