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{
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{
"id": "mp-25943",
"created_at": "2022-09-04T14:39:20.353058Z",
"structure_string": "Li8 Cu4 P8 O28\n1.0\n13.319211 0.000000 0.000000\n0.000000 5.012699 0.000000\n0.000000 4.437223 8.068010\nLi Cu P O\n8 4 8 28\ndirect\n0.112008 0.952425 0.864714 Li\n0.887992 0.047575 0.135286 Li\n0.295933 0.568868 0.173252 Li\n0.795933 0.431132 0.326748 Li\n0.387992 0.952425 0.364714 Li\n0.704067 0.431132 0.826748 Li\n0.204067 0.568868 0.673252 Li\n0.612008 0.047575 0.635286 Li\n0.149369 0.949572 0.255127 Cu\n0.649369 0.050428 0.244873 Cu\n0.350631 0.949572 0.755127 Cu\n0.850631 0.050428 0.744873 Cu\n0.829735 0.745985 0.527584 P\n0.170265 0.254015 0.472416 P\n0.524596 0.516442 0.278241 P\n0.024596 0.483558 0.221759 P\n0.329735 0.254015 0.972416 P\n0.975404 0.516442 0.778241 P\n0.670265 0.745985 0.027584 P\n0.475404 0.483558 0.721759 P\n0.947156 0.689512 0.579554 O\n0.107598 0.731011 0.135013 O\n0.552844 0.689512 0.079554 O\n0.709423 0.441182 0.046126 O\n0.290577 0.558818 0.953874 O\n0.447156 0.310488 0.920446 O\n0.892402 0.268989 0.864987 O\n0.278837 0.182794 0.843144 O\n0.678244 0.010443 0.852750 O\n0.968163 0.765969 0.830797 O\n0.078540 0.385315 0.790685 O\n0.578540 0.614685 0.709315 O\n0.468163 0.234031 0.669203 O\n0.321756 0.989557 0.147250 O\n0.178244 0.989557 0.647250 O\n0.392402 0.731011 0.635013 O\n0.778837 0.817206 0.656856 O\n0.790577 0.441182 0.546126 O\n0.209423 0.558818 0.453874 O\n0.052844 0.310488 0.420446 O\n0.607598 0.268989 0.364987 O\n0.821756 0.010443 0.352750 O\n0.221163 0.182794 0.343144 O\n0.531837 0.765969 0.330797 O\n0.421460 0.385315 0.290685 O\n0.921460 0.614685 0.209315 O\n0.031837 0.234031 0.169203 O\n0.721163 0.817206 0.156856 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.099618665610286,
"density_atomic": 0.08910963883730447,
"volume": 538.6622662407817,
"volume_molar": 6.75812497792205,
"formula_full": "Li8 Cu4 P8 O28",
"formula_reduced": "Li2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -329.55616955,
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"energy_uncorrected": -310.32016955,
"band_gap": 0.6390000000000002,
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"updated_at": "2021-11-28T01:34:35.970000Z",
"spacegroup": 14
},
{
"id": "mp-1200866",
"created_at": "2022-09-04T14:39:29.990285Z",
"structure_string": "Na4 Ti2 Si8 H8 O26\n1.0\n7.429985 0.000000 0.000000\n0.000000 7.429985 0.000000\n0.000000 0.000000 10.865665\nNa Ti Si H O\n4 2 8 8 26\ndirect\n0.500000 0.500000 0.169503 Na\n0.000000 0.000000 0.830497 Na\n0.500000 0.500000 0.830497 Na\n0.000000 0.000000 0.169503 Na\n0.000000 0.500000 0.218248 Ti\n0.500000 0.000000 0.781752 Ti\n0.259937 0.818369 0.355552 Si\n0.740063 0.181631 0.355552 Si\n0.759937 0.681631 0.644448 Si\n0.240063 0.318369 0.644448 Si\n0.818369 0.259937 0.644448 Si\n0.181631 0.740063 0.644448 Si\n0.681631 0.759937 0.355552 Si\n0.318369 0.240063 0.355552 Si\n0.222880 0.624445 0.009682 H\n0.777120 0.375555 0.009682 H\n0.722880 0.875555 0.990318 H\n0.277120 0.124445 0.990318 H\n0.624445 0.222880 0.990318 H\n0.375555 0.777120 0.990318 H\n0.875555 0.722880 0.009682 H\n0.124445 0.277120 0.009682 H\n0.464558 0.747876 0.326385 O\n0.535442 0.252124 0.326385 O\n0.964558 0.752124 0.673615 O\n0.035442 0.247876 0.673615 O\n0.747876 0.464558 0.673615 O\n0.252124 0.535442 0.673615 O\n0.752124 0.964558 0.326385 O\n0.247876 0.035442 0.326385 O\n0.117640 0.727407 0.263171 O\n0.882360 0.272593 0.263171 O\n0.617640 0.772593 0.736829 O\n0.382360 0.227407 0.736829 O\n0.727407 0.117640 0.736829 O\n0.272593 0.882360 0.736829 O\n0.772593 0.617640 0.263171 O\n0.227407 0.382360 0.263171 O\n0.000000 0.500000 0.057324 O\n0.500000 0.000000 0.942676 O\n0.215623 0.784377 0.500000 O\n0.784377 0.215623 0.500000 O\n0.715623 0.715623 0.500000 O\n0.284377 0.284377 0.500000 O\n0.353342 0.646658 0.000000 O\n0.646658 0.353342 0.000000 O\n0.853342 0.853342 0.000000 O\n0.146658 0.146658 0.000000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Ti",
"density": 2.315495364342421,
"density_atomic": 0.08002193563910905,
"volume": 599.8355278042163,
"volume_molar": 7.52561246101226,
"formula_full": "Na4 Ti2 Si8 H8 O26",
"formula_reduced": "Na2TiSi4H4O13",
"formula_anonymous": "AB2C4D4E13",
"energy": -348.30673001,
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"updated_at": "2021-11-28T01:34:40.611000Z",
"spacegroup": 90
},
{
"id": "mp-1987249",
"created_at": "2022-09-04T14:39:23.857627Z",
"structure_string": "K8 V4 P4 C4 O28\n1.0\n-0.002732 6.761478 0.022944\n0.189587 0.038470 11.261987\n9.795222 -0.004380 -0.072884\nK V P C O\n8 4 4 4 28\ndirect\n0.478878 0.125802 0.236329 K\n0.477050 0.626198 0.236983 K\n0.024466 0.120990 0.234941 K\n0.023027 0.620567 0.233671 K\n0.527454 0.376017 0.761093 K\n0.519111 0.874812 0.766576 K\n0.981688 0.377207 0.767994 K\n0.973605 0.878428 0.762353 K\n0.749942 0.887973 0.360785 V\n0.249591 0.111895 0.639355 V\n0.746857 0.388636 0.360557 V\n0.252275 0.611416 0.639378 V\n0.246343 0.361795 0.433435 P\n0.252569 0.861650 0.433865 P\n0.749921 0.138397 0.566254 P\n0.750621 0.638133 0.566380 P\n0.749196 0.366058 0.106123 C\n0.749917 0.866017 0.106417 C\n0.250999 0.134085 0.893739 C\n0.250859 0.633860 0.893785 C\n0.251148 0.146368 0.020210 O\n0.250678 0.646508 0.020196 O\n0.751238 0.353585 0.979687 O\n0.749204 0.853811 0.979948 O\n0.740218 0.469207 0.168837 O\n0.744554 0.969102 0.169529 O\n0.243101 0.031045 0.830716 O\n0.258719 0.530677 0.831163 O\n0.756260 0.276434 0.195038 O\n0.756172 0.776153 0.195084 O\n0.258791 0.223785 0.805011 O\n0.243054 0.723447 0.804826 O\n0.754437 0.055932 0.439259 O\n0.749934 0.556793 0.438305 O\n0.248234 0.443266 0.561453 O\n0.250502 0.944101 0.560943 O\n0.243305 0.227959 0.477774 O\n0.259009 0.728187 0.479427 O\n0.741674 0.271833 0.520568 O\n0.745120 0.772041 0.522254 O\n0.058686 0.387921 0.346203 O\n0.062759 0.884213 0.347634 O\n0.435211 0.385161 0.346815 O\n0.439444 0.887030 0.345877 O\n0.562231 0.111289 0.652403 O\n0.563307 0.612396 0.653785 O\n0.938822 0.117625 0.654333 O\n0.939818 0.614195 0.652708 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-V",
"density": 2.5298115383120225,
"density_atomic": 0.06434592010741769,
"volume": 745.9680414837466,
"volume_molar": 9.359009475576334,
"formula_full": "K8 V4 P4 C4 O28",
"formula_reduced": "K2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.75173883,
"energy_per_atom": -7.411494558958334,
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"updated_at": "2021-11-28T01:34:37.590000Z",
"spacegroup": 1
},
{
"id": "mp-770904",
"created_at": "2022-09-04T14:39:19.848305Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n-5.077146 6.351965 0.217581\n-0.054074 -3.985751 7.216742\n5.255732 6.409242 0.161382\nLi Mn B O\n12 4 8 24\ndirect\n0.823319 0.893497 0.003541 Li\n0.323324 0.893527 0.503528 Li\n0.676670 0.106464 0.496471 Li\n0.176685 0.106557 0.996483 Li\n0.007067 0.243971 0.309715 Li\n0.507087 0.243956 0.809737 Li\n0.492925 0.756044 0.190287 Li\n0.992937 0.756050 0.690281 Li\n0.472993 0.553024 0.853818 Li\n0.973016 0.553054 0.353766 Li\n0.026981 0.446968 0.646208 Li\n0.527001 0.446970 0.146212 Li\n0.860624 0.227462 0.947715 Mn\n0.639472 0.772472 0.552446 Mn\n0.360622 0.227608 0.447675 Mn\n0.139347 0.772250 0.052100 Mn\n0.282989 0.558972 0.446974 B\n0.782975 0.558909 0.947009 B\n0.217011 0.441082 0.053004 B\n0.717019 0.441005 0.552994 B\n0.428287 0.877753 0.786043 B\n0.928284 0.877750 0.286068 B\n0.071675 0.122340 0.713946 B\n0.571714 0.122247 0.213919 B\n0.551618 0.367384 0.629975 O\n0.051614 0.367401 0.129983 O\n0.948369 0.632603 0.870028 O\n0.448391 0.632603 0.370036 O\n0.481061 0.724536 0.746143 O\n0.981144 0.724552 0.246085 O\n0.018835 0.275610 0.753931 O\n0.518867 0.275478 0.253918 O\n0.519053 0.983116 0.675164 O\n0.019012 0.983165 0.175234 O\n0.980995 0.016896 0.824781 O\n0.480971 0.016877 0.324800 O\n0.222380 0.377328 0.451160 O\n0.722429 0.377237 0.951181 O\n0.277588 0.622718 0.048852 O\n0.777652 0.622640 0.548840 O\n0.166712 0.658688 0.519338 O\n0.666724 0.658648 0.019354 O\n0.333291 0.341335 0.980640 O\n0.833290 0.341274 0.480630 O\n0.198751 0.078975 0.585979 O\n0.698857 0.078913 0.085931 O\n0.301224 0.921095 0.914027 O\n0.801148 0.920994 0.414052 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.6562144893812882,
"density_atomic": 0.09926244777049735,
"volume": 483.5665559142749,
"volume_molar": 6.066887221967029,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -352.73049588000003,
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"updated_at": "2021-11-28T01:34:41.861000Z",
"spacegroup": 2
},
{
"id": "mp-1175308",
"created_at": "2022-09-04T14:39:31.011006Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-5.063866 -0.016352 4.011821\n4.804733 -0.135288 7.966314\n1.538928 7.364610 2.023999\nLi Mn O\n14 10 24\ndirect\n0.083817 0.083396 0.333739 Li\n0.582885 0.583160 0.332903 Li\n0.083243 0.583134 0.833775 Li\n0.583464 0.083592 0.832937 Li\n0.833339 0.333287 0.833334 Li\n0.333351 0.833306 0.833298 Li\n0.239399 0.252491 0.993642 Li\n0.739091 0.752264 0.993364 Li\n0.927637 0.914477 0.673249 Li\n0.427291 0.414217 0.672919 Li\n0.910812 0.429097 0.164550 Li\n0.410093 0.928755 0.164021 Li\n0.256552 0.737913 0.502633 Li\n0.755857 0.237583 0.502141 Li\n0.833240 0.833301 0.333403 Mn\n0.333299 0.333288 0.333243 Mn\n0.999150 0.000015 0.999050 Mn\n0.499520 0.500551 0.998087 Mn\n0.667548 0.666640 0.667559 Mn\n0.167102 0.166121 0.668636 Mn\n0.167428 0.669221 0.163167 Mn\n0.668470 0.168418 0.163314 Mn\n0.998229 0.498229 0.503386 Mn\n0.499289 0.997426 0.503526 Mn\n0.770493 0.552345 0.910647 O\n0.270325 0.052193 0.911180 O\n0.896272 0.114355 0.756073 O\n0.396385 0.614508 0.755556 O\n0.108110 0.883195 0.244035 O\n0.607300 0.383328 0.243591 O\n0.059277 0.283341 0.423055 O\n0.558407 0.783461 0.422696 O\n0.122361 0.357708 0.729270 O\n0.623305 0.857430 0.729405 O\n0.043436 0.809232 0.937264 O\n0.544342 0.308968 0.937444 O\n0.948981 0.182671 0.076059 O\n0.448056 0.683145 0.075445 O\n0.717698 0.483999 0.590641 O\n0.218666 0.983553 0.591229 O\n0.943539 0.715656 0.582428 O\n0.443255 0.215255 0.582557 O\n0.223371 0.451443 0.083963 O\n0.723090 0.950995 0.084293 O\n0.272794 0.547458 0.409127 O\n0.773661 0.047629 0.409713 O\n0.892954 0.619049 0.256962 O\n0.393808 0.119198 0.257492 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8783712539157644,
"density_atomic": 0.1087869108723247,
"volume": 441.2295524811263,
"volume_molar": 5.535721817735729,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -340.01405389,
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"updated_at": "2021-11-28T01:34:30.974000Z",
"spacegroup": 2
},
{
"id": "mp-1175310",
"created_at": "2022-09-04T14:39:26.078317Z",
"structure_string": "Li14 Mn10 O24\n1.0\n3.075750 0.029235 4.959253\n1.695890 14.567513 0.645377\n-5.959643 -0.167505 0.280978\nLi Mn O\n14 10 24\ndirect\n0.332979 0.166727 0.249485 Li\n0.333684 0.166597 0.750110 Li\n0.833296 0.666667 0.499898 Li\n0.833335 0.666688 0.000187 Li\n0.833318 0.166596 0.749983 Li\n0.833298 0.166737 0.249966 Li\n0.157549 0.325945 0.478844 Li\n0.157179 0.325822 0.978432 Li\n0.509168 0.007408 0.521097 Li\n0.509452 0.007504 0.021387 Li\n0.006705 0.501213 0.252669 Li\n0.007509 0.500999 0.753237 Li\n0.660036 0.832163 0.747568 Li\n0.659190 0.832323 0.246723 Li\n0.333426 0.666699 0.499849 Mn\n0.333346 0.666671 0.000358 Mn\n0.993458 0.007477 0.513175 Mn\n0.993445 0.007430 0.013179 Mn\n0.673238 0.325824 0.486913 Mn\n0.673199 0.325913 0.986832 Mn\n0.495334 0.497184 0.732626 Mn\n0.495306 0.496755 0.232897 Mn\n0.171569 0.836187 0.267512 Mn\n0.171045 0.836552 0.767002 Mn\n0.145479 0.073700 0.360323 O\n0.145775 0.073637 0.860410 O\n0.521154 0.259661 0.639641 O\n0.520762 0.259693 0.139425 O\n0.978077 0.256732 0.611650 O\n0.978140 0.256785 0.111989 O\n0.688580 0.076572 0.388150 O\n0.688474 0.076541 0.887920 O\n0.800658 0.407346 0.828790 O\n0.800262 0.407535 0.328864 O\n0.866319 0.925807 0.671081 O\n0.866079 0.925924 0.171185 O\n0.648065 0.583245 0.624897 O\n0.647706 0.582837 0.123777 O\n0.018623 0.750077 0.375079 O\n0.018987 0.750505 0.876505 O\n0.487177 0.751791 0.390133 O\n0.486428 0.751845 0.890330 O\n0.179928 0.581454 0.109795 O\n0.179906 0.581607 0.609949 O\n0.312378 0.917536 0.644291 O\n0.312113 0.917703 0.145060 O\n0.354241 0.415791 0.355732 O\n0.354625 0.415596 0.855094 O\n",
"nsites": 48,
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"elements": [
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],
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"volume": 441.93520342623776,
"volume_molar": 5.544575003816746,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.73882552000003,
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"updated_at": "2021-11-28T01:34:31.918000Z",
"spacegroup": 2
},
{
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