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{
"id": "mp-26896",
"created_at": "2022-09-04T14:41:20.994079Z",
"structure_string": "Li2 V2 P4 O16\n1.0\n2.346339 4.429991 0.000000\n-2.346339 4.429991 0.000000\n0.000000 1.452914 13.849566\nLi V P O\n2 2 4 16\ndirect\n0.930901 0.069099 0.750000 Li\n0.069099 0.930901 0.250000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.678709 0.638758 0.116160 P\n0.638758 0.678709 0.616160 P\n0.361242 0.321291 0.383840 P\n0.321291 0.361242 0.883840 P\n0.418458 0.782160 0.037264 O\n0.782160 0.418458 0.537264 O\n0.782125 0.526745 0.710968 O\n0.938476 0.710212 0.076361 O\n0.710212 0.938476 0.576361 O\n0.526745 0.782125 0.210968 O\n0.857586 0.262942 0.115515 O\n0.737058 0.142414 0.384485 O\n0.262942 0.857586 0.615515 O\n0.581542 0.217840 0.962736 O\n0.142414 0.737058 0.884485 O\n0.289788 0.061524 0.423639 O\n0.061524 0.289788 0.923639 O\n0.217875 0.473255 0.289032 O\n0.217840 0.581542 0.462736 O\n0.473255 0.217875 0.789032 O\n",
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"formula_full": "Li2 V2 P4 O16",
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{
"id": "mp-1193529",
"created_at": "2022-09-04T14:41:20.995236Z",
"structure_string": "Pr2 Be26\n1.0\n0.000000 5.165331 5.165331\n5.165331 0.000000 5.165331\n5.165331 5.165331 0.000000\nPr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.787610 0.563504 0.212390 Be\n0.212390 0.436496 0.787610 Be\n0.563504 0.787610 0.436496 Be\n0.436496 0.212390 0.563504 Be\n0.287610 0.936496 0.712390 Be\n0.712390 0.063504 0.287610 Be\n0.936496 0.287610 0.063504 Be\n0.063504 0.712390 0.936496 Be\n0.212390 0.787610 0.563504 Be\n0.787610 0.212390 0.436496 Be\n0.436496 0.563504 0.787610 Be\n0.563504 0.436496 0.212390 Be\n0.712390 0.287610 0.936496 Be\n0.287610 0.712390 0.063504 Be\n0.063504 0.936496 0.287610 Be\n0.936496 0.063504 0.712390 Be\n0.563504 0.212390 0.787610 Be\n0.436496 0.787610 0.212390 Be\n0.787610 0.436496 0.563504 Be\n0.212390 0.563504 0.436496 Be\n0.936496 0.712390 0.287610 Be\n0.063504 0.287610 0.712390 Be\n0.287610 0.063504 0.936496 Be\n0.712390 0.936496 0.063504 Be\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Be-Pr",
"density": 3.10946336422663,
"density_atomic": 0.10158593103351478,
"volume": 275.628718614218,
"volume_molar": 5.9281247892616165,
"formula_full": "Pr2 Be26",
"formula_reduced": "PrBe13",
"formula_anonymous": "AB13",
"energy": -111.0733744,
"energy_per_atom": -3.9669062285714287,
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"total_magnetization": 1.74e-05,
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"updated_at": "2021-11-28T01:35:18.617000Z",
"spacegroup": 226
},
{
"id": "mp-1184188",
"created_at": "2022-09-04T14:41:21.021906Z",
"structure_string": "Er1 Mg16 Al12\n1.0\n5.278825 -7.585354 0.000000\n5.278825 7.585354 0.000000\n-5.620873 0.000000 7.335487\nEr Mg Al\n1 16 12\ndirect\n0.371885 0.371885 0.371885 Er\n0.609958 0.609958 0.279690 Mg\n0.998318 0.998318 0.998318 Mg\n0.314867 0.314867 0.717049 Mg\n0.995890 0.995890 0.655023 Mg\n0.688753 0.393911 0.001469 Mg\n0.001469 0.688753 0.393911 Mg\n0.609958 0.279690 0.609958 Mg\n0.995890 0.655023 0.995890 Mg\n0.393911 0.001469 0.688753 Mg\n0.717049 0.314867 0.314867 Mg\n0.314867 0.717049 0.314867 Mg\n0.001469 0.393911 0.688753 Mg\n0.655023 0.995890 0.995890 Mg\n0.279690 0.609958 0.609958 Mg\n0.688753 0.001469 0.393911 Mg\n0.393911 0.688753 0.001469 Mg\n0.810642 0.810642 0.174367 Al\n0.628328 0.628328 0.809501 Al\n0.364725 0.185799 0.002739 Al\n0.809501 0.628328 0.628328 Al\n0.185799 0.002739 0.364725 Al\n0.364725 0.002739 0.185799 Al\n0.174367 0.810642 0.810642 Al\n0.810642 0.174367 0.810642 Al\n0.002739 0.364725 0.185799 Al\n0.002739 0.185799 0.364725 Al\n0.628328 0.809501 0.628328 Al\n0.185799 0.364725 0.002739 Al\n",
"nsites": 29,
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"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Er-Mg",
"density": 2.4872473026700983,
"density_atomic": 0.049365771882408954,
"volume": 587.451566017828,
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"formula_full": "Er1 Mg16 Al12",
"formula_reduced": "Er(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -76.94775182,
"energy_per_atom": -2.653370752413793,
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"updated_at": "2021-11-28T01:35:26.487000Z",
"spacegroup": 160
},
{
"id": "mp-799417",
"created_at": "2022-09-04T14:41:21.025626Z",
"structure_string": "Fe10 O11\n1.0\n6.879703 0.000000 0.000000\n-2.036515 6.495681 0.000000\n-0.783712 -1.678472 5.023097\nFe O\n10 11\ndirect\n0.654509 0.913580 0.182438 Fe\n0.816151 0.443131 0.084517 Fe\n0.267039 0.829586 0.361119 Fe\n0.444110 0.350754 0.264511 Fe\n0.903725 0.726220 0.560072 Fe\n0.096275 0.273780 0.439928 Fe\n0.555890 0.649246 0.735489 Fe\n0.732961 0.170414 0.638881 Fe\n0.183849 0.556869 0.915483 Fe\n0.345491 0.086420 0.817562 Fe\n0.945188 0.831661 0.285922 O\n0.336223 0.937834 0.093734 O\n0.500000 0.500000 0.000000 O\n0.775438 0.325704 0.347468 O\n0.575782 0.759493 0.448699 O\n0.125034 0.425132 0.171752 O\n0.224562 0.674296 0.652532 O\n0.874966 0.574868 0.828248 O\n0.424218 0.240507 0.551301 O\n0.054812 0.168339 0.714078 O\n0.663777 0.062166 0.906266 O\n",
"nsites": 21,
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"elements": [
"Fe",
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],
"chemical_system": "Fe-O",
"density": 5.433022284851316,
"density_atomic": 0.09355205918126061,
"volume": 224.47394727369618,
"volume_molar": 6.4372081306429365,
"formula_full": "Fe10 O11",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -156.41858716,
"energy_per_atom": -7.4485041504761895,
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"energy_uncorrected": -126.30158715999998,
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"updated_at": "2021-11-28T01:35:17.714000Z",
"spacegroup": 2
},
{
"id": "mp-1216810",
"created_at": "2022-09-04T14:41:21.769992Z",
"structure_string": "U2 Mn1 Al3\n1.0\n4.841220 -2.526490 0.000000\n4.841220 2.526490 0.000000\n3.522719 0.000000 4.172651\nU Mn Al\n2 1 3\ndirect\n0.142601 0.142601 0.142601 U\n0.857399 0.857399 0.857399 U\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 6,
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"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-U",
"density": 9.955058601949512,
"density_atomic": 0.058780975676587216,
"volume": 102.07384159480416,
"volume_molar": 10.245050699964228,
"formula_full": "U2 Mn1 Al3",
"formula_reduced": "U2MnAl3",
"formula_anonymous": "AB2C3",
"energy": -43.71014853,
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"spacegroup": 166
},
{
"id": "mp-863358",
"created_at": "2022-09-04T14:41:21.029020Z",
"structure_string": "K2 Al22 O34\n1.0\n2.827797 -4.890562 0.000000\n2.827797 4.890562 0.000000\n0.000000 0.000000 22.909107\nK Al O\n2 22 34\ndirect\n0.815543 0.184457 0.750000 K\n0.184457 0.815543 0.250000 K\n0.667428 0.332572 0.894321 Al\n0.667428 0.332572 0.605679 Al\n0.831859 0.168141 0.175255 Al\n0.833316 0.166684 0.024779 Al\n0.500000 0.500000 0.000000 Al\n0.831859 0.168141 0.324745 Al\n0.500000 0.500000 0.500000 Al\n0.833316 0.166684 0.475221 Al\n0.668346 0.834805 0.606422 Al\n0.668346 0.834805 0.893578 Al\n0.165195 0.331654 0.893578 Al\n0.165195 0.331654 0.606422 Al\n0.834805 0.668346 0.393578 Al\n0.834805 0.668346 0.106422 Al\n0.331654 0.165195 0.393578 Al\n0.168141 0.831859 0.675255 Al\n0.168141 0.831859 0.824745 Al\n0.166684 0.833316 0.524779 Al\n0.166684 0.833316 0.975221 Al\n0.331654 0.165195 0.106422 Al\n0.332572 0.667428 0.105679 Al\n0.332572 0.667428 0.394321 Al\n0.657008 0.342992 0.049422 O\n0.657008 0.342992 0.450578 O\n0.505162 0.003063 0.644684 O\n0.505162 0.003063 0.855316 O\n0.821453 0.178547 0.250000 O\n0.657220 0.814192 0.450430 O\n0.499793 0.500207 0.140923 O\n0.499793 0.500207 0.359077 O\n0.834028 0.165972 0.555217 O\n0.500207 0.499793 0.859077 O\n0.500207 0.499793 0.640923 O\n0.834028 0.165972 0.944783 O\n0.657220 0.814192 0.049570 O\n0.996937 0.494838 0.855316 O\n0.996937 0.494838 0.644684 O\n0.814192 0.657220 0.549570 O\n0.814192 0.657220 0.950430 O\n0.997994 0.002006 0.645849 O\n0.997994 0.002006 0.854151 O\n0.002006 0.997994 0.354151 O\n0.002006 0.997994 0.145849 O\n0.185808 0.342780 0.049570 O\n0.185808 0.342780 0.450430 O\n0.003063 0.505162 0.355316 O\n0.165972 0.834028 0.444783 O\n0.003063 0.505162 0.144684 O\n0.342780 0.185808 0.950430 O\n0.342780 0.185808 0.549570 O\n0.165972 0.834028 0.055217 O\n0.178547 0.821453 0.750000 O\n0.494838 0.996937 0.144684 O\n0.494838 0.996937 0.355316 O\n0.342992 0.657008 0.950578 O\n0.342992 0.657008 0.549422 O\n",
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"elements": [
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"volume": 633.6437488921376,
"volume_molar": 6.579123875038875,
"formula_full": "K2 Al22 O34",
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"formula_anonymous": "AB11C17",
"energy": -448.8976757,
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"spacegroup": 63
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{
"id": "mp-1223774",
"created_at": "2022-09-04T14:41:21.041191Z",
"structure_string": "K7 Rb1 Ti8 P8 O40\n1.0\n6.480805 0.000000 0.000000\n0.004174 10.703793 0.000000\n0.019417 0.001699 13.005792\nK Rb Ti P O\n7 1 8 8 40\ndirect\n0.193232 0.569255 0.395649 K\n0.306735 0.569221 0.895671 K\n0.693250 0.069235 0.104361 K\n0.721911 0.311613 0.877198 K\n0.278120 0.811544 0.122885 K\n0.221893 0.811441 0.622939 K\n0.778042 0.311659 0.376950 K\n0.811692 0.069831 0.604396 Rb\n0.237346 0.254953 0.747332 Ti\n0.763285 0.754540 0.252919 Ti\n0.736568 0.754433 0.753097 Ti\n0.263342 0.254633 0.246939 Ti\n0.004204 0.002285 0.871787 Ti\n0.996115 0.502394 0.128598 Ti\n0.503996 0.502530 0.628562 Ti\n0.495759 0.002380 0.371101 Ti\n0.163225 0.260426 0.999134 P\n0.836775 0.760390 0.000943 P\n0.663019 0.760156 0.500866 P\n0.335963 0.260963 0.498815 P\n0.000241 0.512836 0.681291 P\n0.999763 0.012739 0.318183 P\n0.499977 0.012746 0.819003 P\n0.499676 0.512894 0.181309 P\n0.303841 0.240247 0.095147 O\n0.696198 0.740225 0.904919 O\n0.803979 0.740204 0.404765 O\n0.196861 0.240786 0.595466 O\n0.014762 0.149504 0.986687 O\n0.985317 0.649435 0.013494 O\n0.514601 0.649278 0.513543 O\n0.482868 0.149414 0.485220 O\n0.961850 0.628509 0.751805 O\n0.038466 0.128550 0.248016 O\n0.461007 0.128435 0.748693 O\n0.537970 0.628500 0.251809 O\n0.040626 0.400172 0.753456 O\n0.959596 0.899896 0.246305 O\n0.540364 0.899896 0.746907 O\n0.459099 0.400144 0.253422 O\n0.190426 0.541622 0.613201 O\n0.808469 0.041577 0.385395 O\n0.690208 0.041670 0.886687 O\n0.309756 0.541642 0.113251 O\n0.039906 0.142719 0.779463 O\n0.961849 0.642202 0.222103 O\n0.538067 0.642193 0.722194 O\n0.461690 0.142250 0.277684 O\n0.032755 0.382488 0.011712 O\n0.967103 0.882418 0.988458 O\n0.532297 0.882111 0.488079 O\n0.467340 0.382445 0.511546 O\n0.301546 0.281652 0.902715 O\n0.698668 0.781426 0.097464 O\n0.800870 0.780748 0.597348 O\n0.197860 0.282000 0.402567 O\n0.810451 0.485834 0.612756 O\n0.189003 0.985809 0.387177 O\n0.310170 0.985609 0.887652 O\n0.689793 0.485849 0.112695 O\n0.958176 0.888517 0.775800 O\n0.041968 0.388811 0.224598 O\n0.458214 0.388871 0.724679 O\n0.541883 0.888643 0.275199 O\n",
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"formula_full": "K7 Rb1 Ti8 P8 O40",
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"updated_at": "2021-11-28T01:35:14.176000Z",
"spacegroup": 1
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{
"id": "mp-1094405",
"created_at": "2022-09-04T14:41:21.117838Z",
"structure_string": "Y1 Mg5\n1.0\n5.736704 -2.805657 0.000000\n5.736704 2.805657 0.000000\n4.364538 0.000000 4.661791\nY Mg\n1 5\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.667558 0.332442 Mg\n0.165904 0.165904 0.165904 Mg\n0.332442 0.000000 0.667558 Mg\n0.667558 0.332442 0.000000 Mg\n0.834096 0.834096 0.834096 Mg\n",
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{
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{
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}