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{
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"results": [
{
"id": "mp-1223849",
"created_at": "2022-09-04T14:45:37.939423Z",
"structure_string": "K5 Na3 Mo4 O16\n1.0\n6.120705 0.000000 0.000000\n-3.055610 5.303163 0.000000\n-0.079229 -0.064274 15.350345\nK Na Mo O\n5 3 4 16\ndirect\n0.054865 0.054900 0.750909 K\n0.945213 0.945238 0.249905 K\n0.355469 0.692402 0.584264 K\n0.306807 0.643971 0.083704 K\n0.644559 0.307551 0.415834 K\n0.999996 0.000062 0.499991 Na\n0.999933 0.999810 0.999407 Na\n0.684138 0.349583 0.908873 Na\n0.691657 0.359200 0.642140 Mo\n0.359934 0.691964 0.861509 Mo\n0.308476 0.640659 0.360964 Mo\n0.640746 0.308510 0.137528 Mo\n0.394878 0.214920 0.584004 O\n0.213294 0.393703 0.917838 O\n0.606985 0.785492 0.418032 O\n0.783905 0.603630 0.079281 O\n0.846811 0.691365 0.619756 O\n0.694538 0.845932 0.880976 O\n0.152203 0.306387 0.380712 O\n0.305625 0.151323 0.119317 O\n0.871757 0.231904 0.592958 O\n0.237259 0.879187 0.908697 O\n0.126573 0.768542 0.408510 O\n0.767695 0.124846 0.090985 O\n0.637951 0.287693 0.756484 O\n0.280805 0.632754 0.748347 O\n0.367584 0.719370 0.248284 O\n0.720344 0.369107 0.250789 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.013452972895727,
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"volume": 498.2583264384152,
"volume_molar": 10.716363488050591,
"formula_full": "K5 Na3 Mo4 O16",
"formula_reduced": "K5Na3(MoO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -193.04540756,
"energy_per_atom": -6.894478841428572,
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"energy_uncorrected": -169.24540756,
"band_gap": 4.3782,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.982000Z",
"spacegroup": 1
},
{
"id": "mp-1276200",
"created_at": "2022-09-04T14:45:43.069755Z",
"structure_string": "Li6 Mn2 O2 F8\n1.0\n-1.879568 4.914342 0.311208\n1.880230 -0.305370 -5.176094\n-7.519606 -0.000007 0.000003\nLi Mn O F\n6 2 2 8\ndirect\n0.637519 0.720480 0.770723 Li\n0.637642 0.720749 0.270829 Li\n0.740721 0.335186 0.398643 Li\n0.740563 0.335277 0.898636 Li\n0.215933 0.589510 0.593365 Li\n0.215717 0.589579 0.093436 Li\n0.014546 0.015182 0.000185 Mn\n0.014882 0.015196 0.500013 Mn\n0.960642 0.009419 0.762165 O\n0.961005 0.009559 0.262101 O\n0.836856 0.392535 0.638947 F\n0.836720 0.392414 0.139030 F\n0.353842 0.254066 0.475312 F\n0.353590 0.254063 0.975136 F\n0.667311 0.747518 0.520130 F\n0.667341 0.747413 0.019846 F\n0.238822 0.691924 0.363293 F\n0.238697 0.691939 0.863267 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.923580094667464,
"density_atomic": 0.09445726667468625,
"volume": 190.56236363468528,
"volume_molar": 6.375518763146555,
"formula_full": "Li6 Mn2 O2 F8",
"formula_reduced": "Li3MnOF4",
"formula_anonymous": "ABC3D4",
"energy": -105.98029134,
"energy_per_atom": -5.887793963333333,
"energy_above_hull": null,
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"energy_uncorrected": -97.57429134,
"band_gap": 2.0076,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.394000Z",
"spacegroup": 8
},
{
"id": "mp-6945",
"created_at": "2022-09-04T14:46:37.014163Z",
"structure_string": "Si4 O8\n1.0\n5.084701 0.000000 0.000000\n0.000000 5.084701 0.000000\n0.000000 0.000000 7.098579\nSi O\n4 8\ndirect\n0.705550 0.705550 0.500000 Si\n0.794450 0.205550 0.750000 Si\n0.205550 0.794450 0.250000 Si\n0.294450 0.294450 0.000000 Si\n0.905897 0.758978 0.325641 O\n0.094103 0.241022 0.825641 O\n0.758978 0.905897 0.674359 O\n0.258978 0.594103 0.075641 O\n0.241022 0.094103 0.174359 O\n0.405897 0.741022 0.424359 O\n0.594103 0.258978 0.924359 O\n0.741022 0.405897 0.575641 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.174542174482395,
"density_atomic": 0.0653851292325031,
"volume": 183.5279694459145,
"volume_molar": 9.210260545002301,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.45594295,
"energy_per_atom": -8.371328579166667,
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"band_gap": 5.503699999999999,
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"updated_at": "2021-11-28T01:37:43.132000Z",
"spacegroup": 92
},
{
"id": "mp-1522037",
"created_at": "2022-09-04T14:45:59.545249Z",
"structure_string": "Ba1 Pr1 Dy1 Ti1 O6\n1.0\n0.000000 -4.170971 -4.170971\n4.170971 -0.000000 -4.170971\n4.170971 -4.170971 0.000000\nBa Pr Dy Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Ti\n0.735582 0.264418 0.264418 O\n0.264418 0.735582 0.735582 O\n0.735582 0.264418 0.735582 O\n0.264418 0.735582 0.264418 O\n0.735582 0.735582 0.264418 O\n0.264418 0.264418 0.735582 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Dy",
"Ti",
"O"
],
"chemical_system": "Ba-Dy-O-Pr-Ti",
"density": 6.689057871234609,
"density_atomic": 0.06890623064220197,
"volume": 145.1247573231128,
"volume_molar": 8.73961716360626,
"formula_full": "Ba1 Pr1 Dy1 Ti1 O6",
"formula_reduced": "BaPrDyTiO6",
"formula_anonymous": "ABCDE6",
"energy": -83.93607765,
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"band_gap": 2.639,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.918000Z",
"spacegroup": 216
},
{
"id": "mp-21867",
"created_at": "2022-09-04T14:48:10.300452Z",
"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Na-O-Si",
"density": 3.4332145025839362,
"density_atomic": 0.08950262703342,
"volume": 446.9142563275168,
"volume_molar": 6.728451398137567,
"formula_full": "Na4 Fe4 Si8 O24",
"formula_reduced": "NaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.57745426,
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"energy_uncorrected": -285.06545426,
"band_gap": 2.4223,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:31.610000Z",
"spacegroup": 15
},
{
"id": "mp-1198421",
"created_at": "2022-09-04T14:46:32.826566Z",
"structure_string": "Na6 Mg6 Al6 H108 C36 O126\n1.0\n0.000001 -0.000001 -12.541936\n-8.436288 -14.612080 -0.000000\n-8.436256 14.612061 0.000002\nNa Mg Al H C O\n6 6 6 108 36 126\ndirect\n0.747460 0.670630 0.662999 Na\n0.747460 0.992369 0.329369 Na\n0.747460 0.337000 0.007631 Na\n0.247460 0.992369 0.662999 Na\n0.247460 0.337000 0.329369 Na\n0.247460 0.670631 0.007631 Na\n0.240956 0.999999 -0.000000 Mg\n0.740956 0.000001 -0.000000 Mg\n0.251428 0.333334 0.666665 Mg\n0.751428 0.333331 0.666665 Mg\n0.257153 0.666664 0.333335 Mg\n0.757153 0.666671 0.333335 Mg\n0.247282 0.662514 0.669938 Al\n0.247282 0.007424 0.337486 Al\n0.247282 0.330062 0.992576 Al\n0.747282 0.007424 0.669938 Al\n0.747282 0.330062 0.337486 Al\n0.747282 0.662514 0.992576 Al\n0.341303 0.005318 0.856763 H\n0.341303 0.851445 0.994682 H\n0.341303 0.143237 0.148555 H\n0.841303 0.851445 0.856763 H\n0.841303 0.143237 0.994682 H\n0.841303 0.005318 0.148555 H\n0.398729 0.926369 0.866937 H\n0.398730 0.940567 0.073631 H\n0.398730 0.133063 0.059433 H\n0.898729 0.940567 0.866937 H\n0.898730 0.133063 0.073631 H\n0.898730 0.926370 0.059433 H\n0.144340 0.845987 0.851780 H\n0.144340 0.005793 0.154013 H\n0.144340 0.148220 0.994207 H\n0.644340 0.005793 0.851780 H\n0.644340 0.148220 0.154013 H\n0.644340 0.845987 0.994207 H\n0.084404 0.865927 0.943693 H\n0.084405 0.077766 0.134074 H\n0.084405 0.056308 0.922234 H\n0.584404 0.077766 0.943693 H\n0.584405 0.056308 0.134074 H\n0.584405 0.865926 0.922234 H\n0.349070 0.484819 0.669656 H\n0.349070 0.184836 0.515181 H\n0.349070 0.330344 0.815163 H\n0.849070 0.184837 0.669656 H\n0.849070 0.330344 0.515181 H\n0.849070 0.484819 0.815163 H\n0.408655 0.466586 0.743147 H\n0.408654 0.276560 0.533414 H\n0.408654 0.256854 0.723440 H\n0.908655 0.276561 0.743147 H\n0.908654 0.256854 0.533414 H\n0.908654 0.466586 0.723440 H\n0.151986 0.327888 0.516776 H\n0.151987 0.188888 0.672112 H\n0.151987 0.483224 0.811112 H\n0.651986 0.188888 0.516776 H\n0.651987 0.483223 0.672112 H\n0.651987 0.327888 0.811112 H\n0.093480 0.405683 0.606105 H\n0.093481 0.200423 0.594318 H\n0.093481 0.393895 0.799577 H\n0.593480 0.200423 0.606105 H\n0.593481 0.393895 0.594318 H\n0.593481 0.405682 0.799577 H\n0.353813 0.660977 0.482394 H\n0.353813 0.821417 0.339024 H\n0.353813 0.517606 0.178583 H\n0.853813 0.821418 0.482394 H\n0.853813 0.517607 0.339024 H\n0.853813 0.660976 0.178583 H\n0.413781 0.589431 0.390347 H\n0.413781 0.800915 0.410568 H\n0.413781 0.609653 0.199085 H\n0.913781 0.800915 0.390347 H\n0.913781 0.609653 0.410568 H\n0.913781 0.589432 0.199085 H\n0.155959 0.814978 0.474288 H\n0.155959 0.659311 0.185023 H\n0.155959 0.525711 0.340689 H\n0.655959 0.659311 0.474288 H\n0.655959 0.525712 0.185023 H\n0.655959 0.814978 0.340689 H\n0.099104 0.726488 0.466093 H\n0.099104 0.739604 0.273512 H\n0.099103 0.533907 0.260395 H\n0.599104 0.739604 0.466093 H\n0.599104 0.533908 0.273512 H\n0.599103 0.726488 0.260395 H\n0.444999 0.788266 0.811377 H\n0.444999 0.023111 0.211734 H\n0.444999 0.188623 0.976889 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"id": "mp-1173828",
"created_at": "2022-09-04T14:40:59.087117Z",
"structure_string": "Na8 Al8 Si12 H16 O48\n1.0\n9.028831 0.000000 0.000000\n-4.483245 8.634837 0.000000\n-1.449174 -0.959268 15.733593\nNa Al Si H O\n8 8 12 16 48\ndirect\n0.641355 0.153265 0.167293 Na\n0.629294 0.588826 0.165813 Na\n0.308909 0.369718 0.299594 Na\n0.525484 0.899335 0.518855 Na\n0.913960 0.797826 0.703964 Na\n0.546191 0.506539 0.668506 Na\n0.122799 0.738888 0.528727 Na\n0.022429 0.469986 0.892406 Na\n0.299064 0.688766 0.163554 Al\n0.980235 0.330724 0.451929 Al\n0.672483 0.346223 0.359162 Al\n0.488276 0.824635 0.952848 Al\n0.871551 0.033323 0.970750 Al\n0.702320 0.131870 0.829709 Al\n0.452138 0.225332 0.518725 Al\n0.534699 0.186674 0.965158 Al\n0.046535 0.118240 0.138338 Si\n0.935728 0.024674 0.538414 Si\n0.232341 0.207518 0.033546 Si\n0.553081 0.729646 0.324349 Si\n0.658066 0.787098 0.835468 Si\n0.302506 0.690936 0.750807 Si\n0.211201 0.088906 0.597803 Si\n0.935680 0.810808 0.338250 Si\n0.069443 0.824615 0.216632 Si\n0.940541 0.554138 0.087474 Si\n0.319265 0.000889 0.773099 Si\n0.814043 0.466717 0.555523 Si\n0.945253 0.597894 0.998594 H\n0.832533 0.866626 0.495596 H\n0.165832 0.533709 0.760670 H\n0.395671 0.598540 0.432976 H\n0.041831 0.958616 0.390470 H\n0.905011 0.271340 0.290811 H\n0.564749 0.146331 0.665610 H\n0.261211 0.457869 0.025879 H\n0.560562 0.889197 0.320976 H\n0.919345 0.685271 0.397048 H\n0.861538 0.315620 0.733028 H\n0.205675 0.074105 0.884649 H\n0.699560 0.952617 0.702466 H\n0.486027 0.071010 0.311025 H\n0.853142 0.175624 0.924781 H\n0.710799 0.512416 0.848687 H\n0.512499 0.070549 0.751584 O\n0.847258 0.634607 0.587005 O\n0.749460 0.405565 0.098675 O\n0.864592 0.040059 0.081065 O\n0.873143 0.359904 0.361551 O\n0.429136 0.640323 0.232214 O\n0.893957 0.184280 0.248010 O\n0.534685 0.177823 0.295415 O\n0.564451 0.560666 0.363039 O\n0.731010 0.275061 0.039740 O\n0.981985 0.462424 0.530973 O\n0.391548 0.171820 0.036025 O\n0.751750 0.454700 0.889154 O\n0.723955 0.361647 0.640358 O\n0.632371 0.488068 0.303056 O\n0.883941 0.142137 0.487878 O\n0.320147 0.396870 0.017782 O\n0.353968 0.246231 0.417184 O\n0.626902 0.291069 0.871366 O\n0.737476 0.961688 0.801822 O\n0.085989 0.092483 0.955575 O\n0.700068 0.947432 0.638507 O\n0.654572 0.356474 0.477950 O\n0.700348 0.832682 0.943243 O\n0.607904 0.196804 0.609023 O\n0.420790 0.763852 0.068621 O\n0.105494 0.535318 0.118603 O\n0.879892 0.279039 0.787789 O\n0.306857 0.018072 0.536414 O\n0.704993 0.665050 0.794183 O\n0.246871 0.821250 0.212494 O\n0.350166 0.274391 0.598839 O\n0.311189 0.091598 0.860158 O\n0.185782 0.217938 0.421122 O\n0.756973 0.804462 0.299516 O\n0.443015 0.705079 0.414099 O\n0.922850 0.686710 0.146461 O\n0.552111 0.019554 0.930343 O\n0.428435 0.668761 0.682130 O\n0.191425 0.376262 0.432317 O\n0.089080 0.992252 0.187016 O\n0.312781 0.736830 0.645076 O\n0.448654 0.726473 0.840663 O\n0.296550 0.688627 0.987207 O\n0.056856 0.252745 0.210020 O\n0.231682 0.812157 0.786278 O\n0.197261 0.016797 0.693459 O\n0.884024 0.007715 0.639038 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.058897211417743,
"density_atomic": 0.07500224238580191,
"volume": 1226.6299922976143,
"volume_molar": 8.029280950058642,
"formula_full": "Na8 Al8 Si12 H16 O48",
"formula_reduced": "Na2Al2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -581.20897948,
"energy_per_atom": -6.317488907391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.23297948,
"band_gap": 2.3865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.703000Z",
"spacegroup": 1
}
]
}