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{
"id": "mp-771083",
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"structure_string": "Li12 Fe4 P2 C8 O32\n1.0\n6.678829 6.686834 0.000000\n-6.678829 6.686834 0.000000\n0.000000 6.655005 6.693581\nLi Fe P C O\n12 4 2 8 32\ndirect\n0.821738 0.178262 0.750000 Li\n0.429486 0.177259 0.748137 Li\n0.823172 0.570405 0.354761 Li\n0.429595 0.176828 0.145239 Li\n0.573547 0.426453 0.250000 Li\n0.177259 0.429486 0.248137 Li\n0.822741 0.570514 0.751863 Li\n0.426453 0.573547 0.750000 Li\n0.176828 0.429595 0.645239 Li\n0.570405 0.823172 0.854761 Li\n0.178262 0.821738 0.250000 Li\n0.570514 0.822741 0.251863 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375483 0.624517 0.250000 P\n0.624517 0.375483 0.750000 P\n0.220438 0.163659 0.559527 C\n0.219833 0.776793 0.945958 C\n0.836341 0.779562 0.940473 C\n0.223207 0.780167 0.554042 C\n0.776793 0.219833 0.445958 C\n0.163659 0.220438 0.059527 C\n0.780167 0.223207 0.054042 C\n0.779562 0.836341 0.440473 C\n0.442233 0.825847 0.115627 O\n0.442670 0.558096 0.383639 O\n0.174153 0.557767 0.384373 O\n0.441904 0.557330 0.116361 O\n0.086817 0.159036 0.706699 O\n0.364155 0.173853 0.540804 O\n0.204531 0.912497 0.952799 O\n0.203725 0.160083 0.431750 O\n0.839917 0.796275 0.068250 O\n0.840964 0.913183 0.793301 O\n0.364098 0.787085 0.808539 O\n0.090278 0.634906 0.081386 O\n0.365094 0.909722 0.418614 O\n0.826147 0.635844 0.959196 O\n0.087503 0.795469 0.547201 O\n0.787085 0.364098 0.308539 O\n0.212915 0.635902 0.691461 O\n0.912497 0.204531 0.452799 O\n0.173853 0.364155 0.040804 O\n0.634906 0.090278 0.581386 O\n0.909722 0.365094 0.918614 O\n0.635902 0.212915 0.191461 O\n0.159036 0.086817 0.206699 O\n0.160083 0.203725 0.931750 O\n0.796275 0.839917 0.568250 O\n0.795469 0.087503 0.047201 O\n0.635844 0.826147 0.459196 O\n0.913183 0.840964 0.293301 O\n0.558096 0.442670 0.883639 O\n0.825847 0.442233 0.615627 O\n0.557330 0.441904 0.616361 O\n0.557767 0.174153 0.884373 O\n",
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"volume_molar": 6.2077224896093615,
"formula_full": "Li12 Fe4 P2 C8 O32",
"formula_reduced": "Li6Fe2P(CO4)4",
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"spacegroup": 15
},
{
"id": "mp-1225328",
"created_at": "2022-09-04T14:45:54.041267Z",
"structure_string": "Dy4 Pd2 Pt2\n1.0\n4.577455 0.000000 0.000000\n0.000000 5.556743 0.000000\n0.000000 0.000000 6.969935\nDy Pd Pt\n4 2 2\ndirect\n0.000000 0.106985 0.681984 Dy\n0.000000 0.893015 0.181984 Dy\n0.500000 0.385827 0.318432 Dy\n0.500000 0.614173 0.818432 Dy\n0.000000 0.594932 0.544124 Pd\n0.000000 0.405068 0.044124 Pd\n0.500000 0.898908 0.455460 Pt\n0.500000 0.101092 0.955460 Pt\n",
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],
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"density": 11.736262609490657,
"density_atomic": 0.045124963578909154,
"volume": 177.28546164941616,
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"formula_full": "Dy4 Pd2 Pt2",
"formula_reduced": "Dy2PdPt",
"formula_anonymous": "ABC2",
"energy": -49.85270955,
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"updated_at": "2021-11-28T01:37:12.617000Z",
"spacegroup": 26
},
{
"id": "mp-685586",
"created_at": "2022-09-04T14:45:55.050364Z",
"structure_string": "Ag6 Bi28 Br42\n1.0\n15.002858 0.000000 0.000000\n0.000000 13.022649 0.000000\n0.000000 4.355615 13.499308\nAg Bi Br\n6 28 42\ndirect\n0.841068 0.540920 0.617724 Ag\n0.158932 0.540920 0.617724 Ag\n0.347631 0.449922 0.390307 Ag\n0.652369 0.449922 0.390307 Ag\n0.336894 0.134027 0.378023 Ag\n0.663106 0.134027 0.378023 Ag\n0.000000 0.899619 0.930715 Bi\n0.814737 0.880681 0.612870 Bi\n0.185263 0.880681 0.612870 Bi\n0.824805 0.754522 0.970495 Bi\n0.175195 0.754522 0.970495 Bi\n0.000000 0.639653 0.919744 Bi\n0.324146 0.779498 0.393155 Bi\n0.675854 0.779498 0.393155 Bi\n0.892908 0.843668 0.140327 Bi\n0.107092 0.843668 0.140327 Bi\n0.500000 0.740630 0.024848 Bi\n0.000000 0.651637 0.282902 Bi\n0.397954 0.457659 0.859492 Bi\n0.602046 0.457659 0.859492 Bi\n0.105256 0.555235 0.136620 Bi\n0.894744 0.555235 0.136620 Bi\n0.500000 0.345785 0.720431 Bi\n0.000000 0.264540 0.979148 Bi\n0.396834 0.145212 0.856612 Bi\n0.603166 0.145212 0.856612 Bi\n0.174544 0.226293 0.599446 Bi\n0.825456 0.226293 0.599446 Bi\n0.500000 0.361811 0.086714 Bi\n0.339287 0.245091 0.027417 Bi\n0.660713 0.245091 0.027417 Bi\n0.871325 0.189375 0.176112 Bi\n0.128675 0.189375 0.176112 Bi\n0.500000 0.088344 0.071756 Bi\n0.777610 0.997975 0.748496 Br\n0.222390 0.997975 0.748496 Br\n0.500000 0.015078 0.748359 Br\n0.360562 0.908413 0.535532 Br\n0.639438 0.908413 0.535532 Br\n0.000000 0.851476 0.694433 Br\n0.500000 0.658351 0.749370 Br\n0.500000 0.819990 0.302169 Br\n0.858911 0.764248 0.465054 Br\n0.141089 0.764248 0.465054 Br\n0.361603 0.895634 0.019916 Br\n0.638397 0.895634 0.019916 Br\n0.777658 0.682687 0.752337 Br\n0.222342 0.682687 0.752337 Br\n0.277555 0.665426 0.261730 Br\n0.722445 0.665426 0.261730 Br\n0.000000 0.530865 0.705745 Br\n0.346630 0.574721 0.535882 Br\n0.653370 0.574721 0.535882 Br\n0.862686 0.429694 0.968520 Br\n0.137314 0.429694 0.968520 Br\n0.357882 0.588250 0.025298 Br\n0.642118 0.588250 0.025298 Br\n0.858293 0.424222 0.461932 Br\n0.141707 0.424222 0.461932 Br\n0.500000 0.472129 0.288101 Br\n0.781194 0.327238 0.742116 Br\n0.218806 0.327238 0.742116 Br\n0.748865 0.326058 0.243385 Br\n0.251135 0.326058 0.243385 Br\n0.863413 0.093619 0.990129 Br\n0.136587 0.093619 0.990129 Br\n0.353463 0.241548 0.528158 Br\n0.646537 0.241548 0.528158 Br\n0.000000 0.178000 0.697779 Br\n0.000000 0.295351 0.266871 Br\n0.500000 0.156791 0.286902 Br\n0.855367 0.090992 0.464507 Br\n0.144633 0.090992 0.464507 Br\n0.000000 0.014343 0.255202 Br\n0.270065 0.990864 0.254964 Br\n0.729935 0.990864 0.254964 Br\n",
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"elements": [
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],
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"density": 6.204467438859882,
"density_atomic": 0.028815671999999515,
"volume": 2637.453674514385,
"volume_molar": 20.89883852092744,
"formula_full": "Ag6 Bi28 Br42",
"formula_reduced": "Ag3(Bi2Br3)7",
"formula_anonymous": "A3B14C21",
"energy": -251.87883291,
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"updated_at": "2021-11-28T01:37:16.135000Z",
"spacegroup": 6
},
{
"id": "mp-1206546",
"created_at": "2022-09-04T14:45:55.052706Z",
"structure_string": "Cs2 Ag1 F6\n1.0\n0.000000 4.629052 4.629052\n4.629052 0.000000 4.629052\n4.629052 4.629052 0.000000\nCs Ag F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Ag\n0.781336 0.218664 0.218664 F\n0.218664 0.781336 0.781336 F\n0.218664 0.781336 0.218664 F\n0.781336 0.218664 0.781336 F\n0.218664 0.218664 0.781336 F\n0.781336 0.781336 0.218664 F\n",
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],
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"density": 4.081958064019345,
"density_atomic": 0.04536661078529809,
"volume": 198.38378587709312,
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"formula_full": "Cs2 Ag1 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "mp-1227289",
"created_at": "2022-09-04T14:45:55.052668Z",
"structure_string": "Be4 Co1 Ge1\n1.0\n0.000000 3.023468 3.023468\n3.023468 0.000000 3.023468\n3.023468 3.023468 0.000000\nBe Co Ge\n4 1 1\ndirect\n0.623407 0.623407 0.129778 Be\n0.623407 0.129778 0.623407 Be\n0.129778 0.623407 0.623407 Be\n0.623407 0.623407 0.623407 Be\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Be-Co-Ge",
"density": 5.035397861664137,
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"formula_full": "Be4 Co1 Ge1",
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"updated_at": "2021-11-28T01:37:14.479000Z",
"spacegroup": 216
},
{
"id": "mp-677732",
"created_at": "2022-09-04T14:45:55.063001Z",
"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n-3.596119 3.727649 5.113555\n3.596119 -3.727649 5.113555\n3.596119 3.727649 -5.113555\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.417791 0.167791 0.250000 O\n0.429493 0.171896 0.848295 O\n0.823601 0.171896 0.242403 O\n0.429493 0.581198 0.257597 O\n0.826226 0.576226 0.250000 O\n0.823601 0.581198 0.651705 O\n0.176399 0.418802 0.348295 O\n0.173774 0.423774 0.750000 O\n0.176399 0.828104 0.757597 O\n0.570507 0.418802 0.742403 O\n0.582209 0.832209 0.750000 O\n0.570507 0.828104 0.151705 O\n0.877485 0.127485 0.750000 F\n0.122515 0.872515 0.250000 F\n",
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{
"id": "mp-757632",
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.783064 0.000000 0.000000\n-4.853582 -8.501430 0.000000\n-0.050132 0.002283 -13.975600\nLi V P O\n12 6 16 58\ndirect\n0.098153 0.766052 0.559206 Li\n0.665395 0.905729 0.560832 Li\n0.669449 0.766034 0.057434 Li\n0.104429 0.337168 0.059080 Li\n0.761964 0.667173 0.440996 Li\n0.234101 0.337166 0.562847 Li\n0.915986 0.678925 0.936949 Li\n0.654095 0.329235 0.111473 Li\n0.333270 0.097881 0.438515 Li\n0.772616 0.094608 0.938603 Li\n0.080045 0.022823 0.007034 Li\n0.985714 0.038284 0.494425 Li\n0.560008 0.561273 0.249575 V\n0.435229 0.432285 0.754424 V\n0.002364 0.563935 0.747795 V\n0.996443 0.432326 0.252332 V\n0.432268 0.994181 0.248566 V\n0.563151 0.000839 0.751066 V\n0.222956 0.913814 0.839921 P\n0.082898 0.772812 0.340840 P\n0.690998 0.914623 0.345060 P\n0.331918 0.663926 0.129696 P\n0.335579 0.666279 0.630658 P\n0.685957 0.772980 0.841506 P\n0.771645 0.685570 0.657602 P\n0.086921 0.312246 0.845432 P\n0.909376 0.685656 0.154330 P\n0.226323 0.313094 0.344292 P\n0.307976 0.217266 0.159934 P\n0.662727 0.331393 0.368326 P\n0.671770 0.337106 0.871001 P\n0.310703 0.085450 0.655139 P\n0.913513 0.220498 0.660806 P\n0.774399 0.089193 0.159480 P\n0.227611 0.000078 0.564222 O\n0.250634 0.915421 0.341570 O\n0.992811 0.770767 0.065194 O\n0.085290 0.740453 0.836040 O\n0.383260 0.919853 0.830769 O\n0.333708 0.809892 0.177689 O\n0.537775 0.920842 0.334253 O\n0.763410 0.995925 0.070918 O\n0.665491 0.920233 0.840706 O\n0.190388 0.677684 0.669359 O\n0.083929 0.617232 0.329820 O\n0.488771 0.811533 0.671971 O\n0.343918 0.667746 0.023667 O\n0.336395 0.664697 0.523676 O\n0.482629 0.665694 0.174038 O\n0.086076 0.467635 0.830046 O\n0.182843 0.512654 0.167615 O\n0.663091 0.745285 0.339222 O\n0.796305 0.794963 0.750249 O\n0.774809 0.777070 0.569427 O\n0.771514 0.770305 0.930810 O\n0.526550 0.622785 0.827678 O\n0.326003 0.512115 0.672671 O\n0.740338 0.660927 0.156144 O\n0.381824 0.468765 0.333531 O\n0.085742 0.339149 0.334716 O\n0.997357 0.792986 0.247011 O\n0.994369 0.774782 0.429225 O\n0.005980 0.206840 0.579562 O\n0.916367 0.660321 0.657299 O\n0.617084 0.530784 0.669676 O\n0.254112 0.339041 0.839225 O\n0.669082 0.483576 0.322323 O\n0.469782 0.372288 0.165614 O\n0.204055 0.212002 0.079292 O\n0.218711 0.225753 0.435845 O\n0.213391 0.198947 0.257957 O\n0.332785 0.252122 0.658491 O\n0.815705 0.490054 0.831118 O\n0.897490 0.522467 0.168751 O\n0.521380 0.332110 0.826291 O\n0.673555 0.341387 0.978448 O\n0.664715 0.345871 0.474500 O\n0.507560 0.185130 0.330436 O\n0.918511 0.379944 0.668422 O\n0.804934 0.324759 0.321517 O\n0.339749 0.079210 0.158602 O\n0.198503 0.990548 0.743145 O\n0.207071 0.996975 0.923512 O\n0.468602 0.089395 0.670955 O\n0.679024 0.190326 0.833529 O\n0.625847 0.107176 0.172517 O\n0.919573 0.255130 0.156108 O\n0.004560 0.229503 0.936472 O\n0.986051 0.196064 0.758858 O\n0.740984 0.082996 0.659089 O\n0.781534 0.991604 0.434968 O\n0.797475 0.005273 0.252120 O\n",
"nsites": 92,
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"elements": [
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"O"
],
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"density": 2.589324687824625,
"density_atomic": 0.079149921302729,
"volume": 1162.3511241170108,
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"formula_full": "Li12 V6 P16 O58",
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},
{
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