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{
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"structure_string": "Ba4 Mg1 Mn4 P8 O28\n1.0\n5.672596 0.043097 0.240855\n0.067991 8.932251 0.209229\n0.602711 0.313424 13.887050\nBa Mg Mn P O\n4 1 4 8 28\ndirect\n0.837064 0.385554 0.243748 Ba\n0.789840 0.881647 0.308360 Ba\n0.205195 0.639725 0.749832 Ba\n0.263866 0.136494 0.719389 Ba\n0.363074 0.716351 0.155824 Mg\n0.718444 0.848989 0.617010 Mn\n0.358345 0.182934 0.404357 Mn\n0.801354 0.306278 0.889052 Mn\n0.082186 0.603768 0.030791 Mn\n0.263336 0.262418 0.008128 P\n0.246762 0.825650 0.489728 P\n0.637028 0.667148 0.951877 P\n0.827608 0.205500 0.526598 P\n0.281230 0.576835 0.354968 P\n0.715021 0.934026 0.817526 P\n0.739967 0.442360 0.670155 P\n0.312481 0.081897 0.192043 P\n0.324771 0.658058 0.454444 O\n0.303283 0.112860 0.076910 O\n0.785432 0.375750 0.563062 O\n0.709973 0.840394 0.919783 O\n0.492530 0.623493 0.281520 O\n0.062067 0.107181 0.240008 O\n0.488426 0.402250 0.708906 O\n0.948545 0.899397 0.756905 O\n0.092545 0.365858 0.068027 O\n0.369964 0.938563 0.415643 O\n0.842488 0.568630 0.905894 O\n0.685969 0.098082 0.598425 O\n0.649346 0.661723 0.061855 O\n0.731608 0.210189 0.425799 O\n0.143506 0.215688 0.918725 O\n0.347324 0.826873 0.588468 O\n0.511634 0.878901 0.761726 O\n0.925756 0.371153 0.734774 O\n0.485995 0.182924 0.238202 O\n0.044871 0.632466 0.321873 O\n0.779073 0.611573 0.655236 O\n0.683515 0.098530 0.839492 O\n0.395097 0.637404 0.917397 O\n0.401759 0.919609 0.199803 O\n0.976288 0.839737 0.494878 O\n0.509194 0.326192 0.985171 O\n0.095130 0.176067 0.524550 O\n0.283014 0.408597 0.376402 O\n",
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"elements": [
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],
"chemical_system": "Ba-Mg-Mn-O-P",
"density": 3.5227447565560532,
"density_atomic": 0.06410759852523404,
"volume": 701.9448713600946,
"volume_molar": 9.393801824645738,
"formula_full": "Ba4 Mg1 Mn4 P8 O28",
"formula_reduced": "Ba4MgMn4(P2O7)4",
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"energy_uncorrected": -328.34942435,
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"updated_at": "2021-11-28T01:34:30.306000Z",
"spacegroup": 1
},
{
"id": "mp-1176279",
"created_at": "2022-09-04T14:39:42.699289Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.058970 0.000000 0.000000\n-1.635085 4.842773 0.000000\n-0.632487 -0.591242 11.771494\nLi Mn Co O\n9 2 5 16\ndirect\n0.997323 0.500779 0.130350 Li\n0.498979 0.502926 0.257859 Li\n0.994489 0.489675 0.383816 Li\n0.500448 0.495760 0.496660 Li\n0.003965 0.502204 0.622948 Li\n0.503253 0.501143 0.748115 Li\n0.009609 0.508069 0.865051 Li\n0.492919 0.496949 0.998397 Li\n0.498692 0.005942 0.376179 Li\n0.998434 0.997492 0.998995 Mn\n0.494795 0.996812 0.130259 Mn\n0.003784 0.008598 0.253874 Co\n0.994857 0.999933 0.493242 Co\n0.506680 0.002072 0.619477 Co\n0.000451 0.999114 0.743788 Co\n0.500780 0.001437 0.871425 Co\n0.245595 0.765137 0.005659 O\n0.740227 0.772822 0.136649 O\n0.257713 0.793453 0.240324 O\n0.772722 0.759357 0.388226 O\n0.248382 0.778205 0.506728 O\n0.754966 0.759091 0.630672 O\n0.266040 0.770687 0.754109 O\n0.749438 0.774534 0.876991 O\n0.753258 0.228970 0.243977 O\n0.233066 0.241627 0.369626 O\n0.763808 0.221763 0.505280 O\n0.233819 0.223763 0.616307 O\n0.742059 0.234462 0.747584 O\n0.254144 0.227305 0.865603 O\n0.726354 0.208369 0.004963 O\n0.258950 0.231550 0.116865 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.162943079184819,
"density_atomic": 0.11095890858758313,
"volume": 288.3950500895695,
"volume_molar": 5.427361206645745,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.35708895,
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"updated_at": "2021-11-28T01:34:25.454000Z",
"spacegroup": 1
},
{
"id": "mp-558118",
"created_at": "2022-09-04T14:39:42.713625Z",
"structure_string": "Be3 F6\n1.0\n2.458453 -4.258166 0.000000\n2.458453 4.258166 0.000000\n0.000000 0.000000 5.390573\nBe F\n3 6\ndirect\n0.000000 0.500000 0.666667 Be\n0.500000 0.000000 0.000000 Be\n0.500000 0.500000 0.333333 Be\n0.790110 0.580221 0.500000 F\n0.209890 0.790110 0.833333 F\n0.790110 0.209890 0.833333 F\n0.419779 0.209890 0.166667 F\n0.580221 0.790110 0.166667 F\n0.209890 0.419779 0.500000 F\n",
"nsites": 9,
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"elements": [
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"F"
],
"chemical_system": "Be-F",
"density": 2.0749222724414533,
"density_atomic": 0.07974309437609386,
"volume": 112.8624374363143,
"volume_molar": 7.551927608424203,
"formula_full": "Be3 F6",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -54.65362504999999,
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"energy_above_hull": null,
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"energy_uncorrected": -51.88162505,
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"updated_at": "2021-11-28T01:34:28.061000Z",
"spacegroup": 180
},
{
"id": "mp-1209658",
"created_at": "2022-09-04T14:39:42.716816Z",
"structure_string": "Pr10 C12 Br6\n1.0\n0.000000 -3.876804 0.000000\n9.646362 -1.938402 -6.526243\n9.402599 -1.938402 10.339842\nPr C Br\n10 12 6\ndirect\n0.499429 0.895301 0.105841 Pr\n0.500571 0.104699 0.894159 Pr\n0.499891 0.605604 0.394613 Pr\n0.500109 0.394396 0.605387 Pr\n0.838198 0.675188 0.648415 Pr\n0.161802 0.324812 0.351585 Pr\n0.172103 0.536895 0.118899 Pr\n0.827897 0.463105 0.881101 Pr\n0.834699 0.227811 0.102792 Pr\n0.165301 0.772189 0.897208 Pr\n0.965760 0.532979 0.535502 C\n0.034240 0.467021 0.464498 C\n0.629626 0.711324 0.029424 C\n0.370374 0.288676 0.970576 C\n0.698566 0.384525 0.218343 C\n0.301434 0.615475 0.781657 C\n0.302526 0.382102 0.012847 C\n0.697474 0.617898 0.987153 C\n0.965654 0.047884 0.020807 C\n0.034346 0.952116 0.979193 C\n0.629776 0.472377 0.268072 C\n0.370224 0.527623 0.731928 C\n0.666240 0.179809 0.487711 Br\n0.333760 0.820191 0.512289 Br\n0.331255 0.088632 0.248857 Br\n0.668745 0.911368 0.751143 Br\n0.987372 0.765678 0.259579 Br\n0.012628 0.234322 0.740421 Br\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.4040949188632945,
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"volume": 624.574465664667,
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"formula_full": "Pr10 C12 Br6",
"formula_reduced": "Pr5(C2Br)3",
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"updated_at": "2021-11-28T01:34:30.570000Z",
"spacegroup": 12
},
{
"id": "mp-1206771",
"created_at": "2022-09-04T14:39:42.728825Z",
"structure_string": "Pr2 Mn1 P2 O1\n1.0\n7.726121 0.000000 0.000000\n0.000000 7.726121 0.000000\n0.000000 0.000000 14.293597\nPr Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.655360 Pr\n0.500000 0.500000 0.344640 Pr\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.164685 P\n0.500000 0.500000 0.835315 P\n0.500000 0.500000 0.500000 O\n",
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"P",
"O"
],
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"formula_full": "Pr2 Mn1 P2 O1",
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"formula_anonymous": "ABC2D2",
"energy": -32.72696121,
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"updated_at": "2021-11-28T01:34:39.269000Z",
"spacegroup": 123
}
]
}