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{
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"results": [
{
"id": "mp-1222881",
"created_at": "2022-09-04T14:48:00.031060Z",
"structure_string": "La1 Mn4 Bi3 O12\n1.0\n0.013147 0.000014 5.504669\n5.982564 0.000019 0.013917\n0.000025 7.691476 0.000020\nLa Mn Bi O\n1 4 3 12\ndirect\n0.514862 0.433435 0.250001 La\n0.000727 0.502088 0.998288 Mn\n0.501272 0.998263 0.500611 Mn\n0.000719 0.502096 0.501704 Mn\n0.501277 0.998251 0.999399 Mn\n0.989997 0.930848 0.249998 Bi\n0.489698 0.569873 0.749998 Bi\n0.011520 0.070459 0.750002 Bi\n0.400004 0.027179 0.250003 O\n0.086793 0.527669 0.249997 O\n0.600383 0.970239 0.750002 O\n0.900034 0.465373 0.749997 O\n0.709598 0.680278 0.041056 O\n0.789620 0.178541 0.452435 O\n0.292304 0.322657 0.545679 O\n0.209833 0.820640 0.954289 O\n0.292302 0.322652 0.954321 O\n0.209839 0.820641 0.545719 O\n0.709596 0.680279 0.458940 O\n0.789622 0.178538 0.047559 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-La-Mn-O",
"density": 7.720012006216949,
"density_atomic": 0.0789594576123137,
"volume": 253.2945464012535,
"volume_molar": 7.6268770608435,
"formula_full": "La1 Mn4 Bi3 O12",
"formula_reduced": "LaMn4(BiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -154.8464189,
"energy_per_atom": -7.742320945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -139.9304189,
"band_gap": 1.3461,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.873000Z",
"spacegroup": 6
},
{
"id": "mp-1217900",
"created_at": "2022-09-04T14:48:00.075800Z",
"structure_string": "Ta3 Si3 Ge3\n1.0\n2.455316 -4.252731 0.000000\n2.455316 4.252731 0.000000\n0.000000 0.000000 6.700639\nTa Si Ge\n3 3 3\ndirect\n0.337048 0.168524 0.500000 Ta\n0.831476 0.168524 0.166667 Ta\n0.831476 0.662952 0.833333 Ta\n0.008733 0.504366 0.500000 Si\n0.495634 0.504366 0.166667 Si\n0.495634 0.991267 0.833333 Si\n0.656310 0.828155 0.500000 Ge\n0.171845 0.828155 0.166667 Ge\n0.171845 0.343690 0.833333 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Ge"
],
"chemical_system": "Ge-Si-Ta",
"density": 10.02754533530561,
"density_atomic": 0.06431629020892247,
"volume": 139.93344408958848,
"volume_molar": 9.363321081545466,
"formula_full": "Ta3 Si3 Ge3",
"formula_reduced": "TaSiGe",
"formula_anonymous": "ABC",
"energy": -68.41947539,
"energy_per_atom": -7.602163932222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.63247539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0266139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.156000Z",
"spacegroup": 153
},
{
"id": "mp-774750",
"created_at": "2022-09-04T14:48:00.131247Z",
"structure_string": "V2 Fe3 Sn1 P6 O24\n1.0\n7.395618 -4.343912 0.000000\n7.395618 4.343912 0.000000\n4.844164 0.000000 7.078051\nV Fe Sn P O\n2 3 1 6 24\ndirect\n0.996698 0.996698 0.996698 V\n0.501023 0.501023 0.501023 V\n0.646667 0.646667 0.646667 Fe\n0.852895 0.852895 0.852895 Fe\n0.354462 0.354462 0.354462 Fe\n0.145076 0.145076 0.145076 Sn\n0.550703 0.950730 0.252505 P\n0.252505 0.550703 0.950730 P\n0.950730 0.252505 0.550703 P\n0.047009 0.746010 0.457366 P\n0.746010 0.457366 0.047009 P\n0.457366 0.047009 0.746010 P\n0.317497 0.503027 0.109967 O\n0.109967 0.317497 0.503027 O\n0.503027 0.109967 0.317497 O\n0.745959 0.937230 0.092091 O\n0.396980 0.984071 0.184196 O\n0.565288 0.753430 0.409523 O\n0.092091 0.745959 0.937230 O\n0.409523 0.565288 0.753430 O\n0.005223 0.818871 0.608685 O\n0.753430 0.409523 0.565288 O\n0.059800 0.906665 0.255797 O\n0.818871 0.608685 0.005223 O\n0.184196 0.396980 0.984071 O\n0.937230 0.092091 0.745959 O\n0.245530 0.590763 0.440175 O\n0.984071 0.184196 0.396980 O\n0.590763 0.440175 0.245530 O\n0.906665 0.255797 0.059800 O\n0.440175 0.245530 0.590763 O\n0.608685 0.005223 0.818871 O\n0.255797 0.059800 0.906665 O\n0.495930 0.891721 0.680439 O\n0.891721 0.680439 0.495930 O\n0.680439 0.495930 0.891721 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sn-V",
"density": 3.497804762077304,
"density_atomic": 0.07915955208003599,
"volume": 454.7777122791374,
"volume_molar": 7.6075983273770715,
"formula_full": "V2 Fe3 Sn1 P6 O24",
"formula_reduced": "V2Fe3Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -286.04736654,
"energy_per_atom": -7.9457601816666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.39136654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.697000Z",
"spacegroup": 146
},
{
"id": "mp-1027143",
"created_at": "2022-09-04T14:48:00.248639Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.611274 -2.790808 0.000000\n1.611274 2.790808 0.000000\n0.000000 0.000000 36.389276\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093896 Mo\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281780 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.329080 Se\n0.000000 0.000000 0.234523 Se\n0.000000 0.000000 0.700441 S\n0.333333 0.666667 0.051180 S\n0.333333 0.666667 0.426961 S\n0.333333 0.666667 0.136641 S\n0.333333 0.666667 0.512399 S\n0.000000 0.000000 0.614648 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.6166364289232416,
"density_atomic": 0.03666726159428572,
"volume": 327.267417261127,
"volume_molar": 16.42375377423467,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.56848513,
"energy_per_atom": -7.7140404275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60648513,
"band_gap": 0.5953000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.814000Z",
"spacegroup": 156
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 O\n0.701569 0.755940 0.476861 O\n0.461920 0.252736 0.625348 O\n0.671390 0.654842 0.357456 O\n0.835846 0.914227 0.135872 O\n0.691738 0.678696 0.679115 O\n0.792725 0.748497 0.915643 O\n0.843749 0.865066 0.598250 O\n0.435236 0.127074 0.917353 O\n0.484726 0.131091 0.463379 O\n0.546745 0.267429 0.072960 O\n0.592098 0.421150 0.445215 O\n0.787604 0.748549 0.023141 O\n0.639466 0.491534 0.966003 O\n0.646365 0.515274 0.130046 O\n0.691838 0.564764 0.584019 O\n0.508466 0.147931 0.299337 O\n0.578850 0.170948 0.778548 O\n0.596631 0.264404 0.180387 O\n0.790816 0.538080 0.292015 O\n0.667773 0.403369 0.847054 O\n0.720684 0.453255 0.739627 O\n0.735596 0.332227 0.513721 O\n0.921619 0.835846 0.302539 O\n0.978683 0.843749 0.764916 O\n0.945630 0.701569 0.643528 O\n0.972764 0.661972 0.416658 O\n0.732571 0.279316 0.406294 O\n0.933528 0.627382 0.972130 O\n0.829052 0.407902 0.111881 O\n0.747264 0.209184 0.958682 O\n0.852069 0.360534 0.632670 O\n0.693855 0.066472 0.638796 O\n0.689207 0.027236 0.083325 O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
"energy_per_atom": -7.768250216547619,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1199.08203638,
"band_gap": 3.4096,
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"is_magnetic": true,
"total_magnetization": 120.001133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-1223162",
"created_at": "2022-09-04T14:48:00.050095Z",
"structure_string": "La2 Fe10 Bi8 O30\n1.0\n5.634259 0.002263 -0.001685\n-2.817854 1.628058 4.687983\n-0.010525 -22.781919 4.677860\nLa Fe Bi O\n2 10 8 30\ndirect\n0.189741 0.379575 0.599601 La\n0.589324 0.177886 0.798490 La\n0.022361 0.044456 0.145786 Fe\n0.422141 0.844169 0.345719 Fe\n0.822075 0.645874 0.546588 Fe\n0.224647 0.449636 0.746789 Fe\n0.625225 0.248375 0.945743 Fe\n0.122735 0.244537 0.445225 Fe\n0.515859 0.031616 0.645245 Fe\n0.915233 0.831585 0.846277 Fe\n0.322037 0.644565 0.045951 Fe\n0.722069 0.444522 0.245798 Fe\n0.111487 0.224512 0.301105 Bi\n0.512903 0.020737 0.501497 Bi\n0.910273 0.819572 0.702312 Bi\n0.308642 0.623415 0.901974 Bi\n0.711740 0.424524 0.101273 Bi\n0.012396 0.024392 0.001085 Bi\n0.412877 0.824810 0.201256 Bi\n0.812379 0.625584 0.401640 Bi\n0.625072 0.099313 0.289165 O\n0.026916 0.903910 0.489843 O\n0.431873 0.713128 0.691758 O\n0.829601 0.506589 0.890708 O\n0.224829 0.298575 0.089098 O\n0.314810 0.179098 0.209606 O\n0.715124 0.978395 0.409311 O\n0.116723 0.796510 0.608803 O\n0.516689 0.597027 0.809511 O\n0.915182 0.378966 0.010022 O\n0.202427 0.007303 0.379368 O\n0.620724 0.827884 0.578856 O\n0.019570 0.627408 0.779149 O\n0.401962 0.407429 0.979664 O\n0.802940 0.207965 0.179503 O\n0.105374 0.608006 0.279375 O\n0.501993 0.409703 0.480391 O\n0.905620 0.212800 0.679653 O\n0.308293 0.010404 0.878803 O\n0.705241 0.807954 0.079474 O\n0.565058 0.578667 0.309783 O\n0.964305 0.376273 0.509872 O\n0.364859 0.182767 0.708940 O\n0.764969 0.984648 0.908856 O\n0.164401 0.778955 0.109652 O\n0.174090 0.499551 0.388902 O\n0.576219 0.301448 0.589006 O\n0.977624 0.101580 0.789139 O\n0.375005 0.900008 0.989226 O\n0.774363 0.699391 0.189208 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-La-O",
"density": 7.69781433271063,
"density_atomic": 0.07757025617733526,
"volume": 644.5769611188827,
"volume_molar": 7.7634663810219156,
"formula_full": "La2 Fe10 Bi8 O30",
"formula_reduced": "LaFe5Bi4O15",
"formula_anonymous": "AB4C5D15",
"energy": -367.59478832,
"energy_per_atom": -7.3518957664,
"energy_above_hull": null,
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"energy_uncorrected": -324.42478832,
"band_gap": 1.7804000000000002,
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"updated_at": "2021-11-28T01:38:29.608000Z",
"spacegroup": 1
},
{
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}