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{
"id": "mp-1186517",
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{
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"nsites": 44,
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"formula_full": "Y32 Te12",
"formula_reduced": "Y8Te3",
"formula_anonymous": "A3B8",
"energy": -281.84432238,
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"spacegroup": 12
},
{
"id": "mp-11038",
"created_at": "2022-09-04T14:41:29.037165Z",
"structure_string": "Zr6 Al2 Fe1\n1.0\n3.986248 -6.904385 0.000000\n3.986248 6.904385 0.000000\n0.000000 0.000000 3.315356\nZr Al Fe\n6 2 1\ndirect\n0.600976 0.000000 0.000000 Zr\n0.399024 0.399024 0.000000 Zr\n0.000000 0.600976 0.000000 Zr\n0.000000 0.249597 0.500000 Zr\n0.750403 0.750403 0.500000 Zr\n0.249597 0.000000 0.500000 Zr\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 9,
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],
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"density": 5.979508707881815,
"density_atomic": 0.04931658886683451,
"volume": 182.4943737350114,
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"formula_full": "Zr6 Al2 Fe1",
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"formula_anonymous": "AB2C6",
"energy": -69.96853434,
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{
"id": "mp-1214103",
"created_at": "2022-09-04T14:41:29.052623Z",
"structure_string": "Ca8 Ta4 Cr4 O24\n1.0\n4.478975 0.000451 -3.140859\n4.494851 5.589856 6.377467\n4.493682 -5.588833 6.377395\nCa Ta Cr O\n8 4 4 24\ndirect\n0.010455 0.353251 0.898340 Ca\n0.010452 0.853243 0.398351 Ca\n0.989552 0.646758 0.101657 Ca\n0.989554 0.146749 0.601655 Ca\n0.489533 0.601673 0.646744 Ca\n0.489539 0.101663 0.146746 Ca\n0.510476 0.398332 0.353264 Ca\n0.510471 0.898321 0.853270 Ca\n0.000003 0.999992 0.000009 Ta\n0.000003 0.499997 0.500002 Ta\n0.499999 0.500010 0.999993 Ta\n0.500006 0.000000 0.500000 Ta\n0.000006 0.750010 0.749998 Cr\n0.499954 0.750034 0.249919 Cr\n0.999907 0.250000 0.249984 Cr\n0.500052 0.249976 0.749998 Cr\n0.913476 0.136967 0.111741 O\n0.913486 0.636970 0.611745 O\n0.086524 0.863036 0.888271 O\n0.086527 0.363024 0.388257 O\n0.586524 0.388271 0.863010 O\n0.586535 0.888281 0.363015 O\n0.413478 0.611718 0.136989 O\n0.413464 0.111710 0.636991 O\n0.204585 0.378242 0.668452 O\n0.204574 0.878250 0.168439 O\n0.795419 0.621758 0.331556 O\n0.795422 0.121757 0.831555 O\n0.295455 0.331588 0.121750 O\n0.295454 0.831590 0.621750 O\n0.704551 0.668411 0.878256 O\n0.704571 0.168415 0.378252 O\n0.292479 0.124778 0.918930 O\n0.292465 0.624774 0.418938 O\n0.707535 0.875216 0.081081 O\n0.707524 0.375216 0.581080 O\n0.207503 0.581069 0.875194 O\n0.207490 0.081086 0.375180 O\n0.792499 0.418933 0.124819 O\n0.792498 0.918927 0.624819 O\n",
"nsites": 40,
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"elements": [
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"Cr",
"O"
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"density_atomic": 0.08383831870188078,
"volume": 477.1088044147844,
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"formula_full": "Ca8 Ta4 Cr4 O24",
"formula_reduced": "Ca2TaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -350.20852738,
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"spacegroup": 14
},
{
"id": "mp-1112670",
"created_at": "2022-09-04T14:41:29.069143Z",
"structure_string": "Cs2 Li1 Tl1 Br6\n1.0\n0.000000 5.604985 5.604985\n5.604985 0.000000 5.604985\n5.604985 5.604985 0.000000\nCs Li Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.749796 0.250204 0.250204 Br\n0.250204 0.250204 0.749796 Br\n0.250204 0.749796 0.749796 Br\n0.250204 0.749796 0.250204 Br\n0.749796 0.250204 0.749796 Br\n0.749796 0.749796 0.250204 Br\n",
"nsites": 10,
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"Li",
"Tl",
"Br"
],
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"density_atomic": 0.02839531169564622,
"volume": 352.17081281531676,
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"formula_full": "Cs2 Li1 Tl1 Br6",
"formula_reduced": "Cs2LiTlBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-776460",
"created_at": "2022-09-04T14:41:29.071071Z",
"structure_string": "Li4 Fe1 W3 O12\n1.0\n5.187612 0.000000 0.000000\n-0.010759 5.485329 0.000000\n-0.033485 -0.555249 7.508735\nLi Fe W O\n4 1 3 12\ndirect\n0.998357 0.553544 0.698946 Li\n0.499054 0.081446 0.229057 Li\n0.003293 0.507481 0.256745 Li\n0.494215 0.084831 0.697713 Li\n0.501644 0.508213 0.499607 Fe\n0.996910 0.999212 0.995270 W\n0.004128 0.998980 0.495039 W\n0.498278 0.504479 0.999946 W\n0.297178 0.807824 0.563897 O\n0.117211 0.991242 0.247416 O\n0.319021 0.184618 0.942740 O\n0.194819 0.289588 0.563502 O\n0.803986 0.309807 0.069792 O\n0.382051 0.481983 0.244027 O\n0.619196 0.487595 0.761338 O\n0.187582 0.677069 0.939944 O\n0.821985 0.690646 0.452962 O\n0.682347 0.806290 0.068233 O\n0.879357 0.996179 0.753369 O\n0.699388 0.181376 0.449254 O\n",
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"formula_full": "Li4 Fe1 W3 O12",
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"spacegroup": 1
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{
"id": "mp-1174480",
"created_at": "2022-09-04T14:41:29.090447Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.999146 0.000000 0.000000\n0.739717 6.423453 0.000000\n1.020698 0.519512 7.946503\nLi Mn Co O\n8 2 4 14\ndirect\n0.850326 0.781501 0.288903 Li\n0.577514 0.361672 0.853337 Li\n0.286392 0.922464 0.430664 Li\n0.713608 0.077536 0.569336 Li\n0.422486 0.638328 0.146663 Li\n0.149674 0.218499 0.711097 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.786622 0.926812 0.924504 Mn\n0.213378 0.073188 0.075496 Mn\n0.931015 0.640646 0.631430 Co\n0.639815 0.215671 0.218785 Co\n0.360185 0.784329 0.781215 Co\n0.068985 0.359354 0.368570 Co\n0.099028 0.802105 0.034862 O\n0.838854 0.373968 0.601967 O\n0.527975 0.946588 0.181707 O\n0.947191 0.094128 0.322183 O\n0.664437 0.658181 0.889046 O\n0.362307 0.225470 0.453248 O\n0.225375 0.527397 0.747290 O\n0.637693 0.774530 0.546752 O\n0.335563 0.341819 0.110954 O\n0.052809 0.905872 0.677817 O\n0.472025 0.053412 0.818293 O\n0.161146 0.626032 0.398033 O\n0.900972 0.197895 0.965138 O\n0.774625 0.472603 0.252710 O\n",
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{
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{
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"structure_string": "Cs8 Mn4 P16 O48\n1.0\n13.468311 0.000000 0.000000\n0.000000 8.121997 0.000000\n0.000000 5.691124 11.460931\nCs Mn P O\n8 4 16 48\ndirect\n0.120223 0.441652 0.636234 Cs\n0.124791 0.069093 0.343600 Cs\n0.624791 0.930907 0.156400 Cs\n0.620223 0.558348 0.863766 Cs\n0.875209 0.930907 0.656400 Cs\n0.379777 0.441652 0.136234 Cs\n0.879777 0.558348 0.363766 Cs\n0.375209 0.069093 0.843600 Cs\n0.355736 0.253254 0.487340 Mn\n0.644264 0.746746 0.512660 Mn\n0.855736 0.746746 0.012660 Mn\n0.144264 0.253254 0.987340 Mn\n0.674610 0.074172 0.829993 P\n0.174610 0.925828 0.670007 P\n0.425083 0.945273 0.379445 P\n0.407541 0.582444 0.587379 P\n0.812657 0.394432 0.701551 P\n0.092459 0.582444 0.087379 P\n0.074917 0.945273 0.879445 P\n0.907541 0.417556 0.912621 P\n0.312657 0.605568 0.798449 P\n0.592459 0.417556 0.412621 P\n0.925083 0.054727 0.120555 P\n0.325390 0.925828 0.170007 P\n0.574917 0.054727 0.620555 P\n0.687343 0.394432 0.201551 P\n0.187343 0.605568 0.298449 P\n0.825390 0.074172 0.329993 P\n0.358462 0.086456 0.389496 O\n0.339421 0.648982 0.665210 O\n0.619647 0.257135 0.540209 O\n0.909949 0.040935 0.249873 O\n0.598550 0.387781 0.133928 O\n0.246400 0.438258 0.848148 O\n0.228493 0.105452 0.602776 O\n0.641538 0.913544 0.610504 O\n0.160579 0.648982 0.165210 O\n0.771507 0.894548 0.397224 O\n0.590051 0.040935 0.749873 O\n0.253600 0.438258 0.348148 O\n0.377287 0.836441 0.105574 O\n0.035200 0.051608 0.104752 O\n0.877287 0.163559 0.394426 O\n0.751326 0.210237 0.228911 O\n0.464800 0.051608 0.604752 O\n0.098550 0.612219 0.366072 O\n0.660579 0.351018 0.334790 O\n0.380353 0.742865 0.459791 O\n0.141538 0.086456 0.889496 O\n0.090051 0.959065 0.750127 O\n0.746400 0.561742 0.651852 O\n0.251326 0.789763 0.271089 O\n0.515303 0.586092 0.615747 O\n0.622713 0.163559 0.894426 O\n0.964800 0.948392 0.895248 O\n0.839421 0.351018 0.834790 O\n0.862703 0.591620 0.906476 O\n0.728493 0.894548 0.897224 O\n0.362703 0.408380 0.593524 O\n0.401450 0.612219 0.866072 O\n0.409949 0.959065 0.250127 O\n0.858462 0.913544 0.110504 O\n0.484697 0.413908 0.384253 O\n0.271507 0.105452 0.102776 O\n0.015303 0.413908 0.884253 O\n0.137297 0.408380 0.093524 O\n0.901450 0.387781 0.633928 O\n0.748674 0.210237 0.728911 O\n0.984697 0.586092 0.115747 O\n0.248674 0.789763 0.771089 O\n0.880353 0.257135 0.040209 O\n0.637297 0.591620 0.406476 O\n0.122713 0.836441 0.605574 O\n0.535200 0.948392 0.395248 O\n0.753600 0.561742 0.151852 O\n0.119647 0.742865 0.959791 O\n",
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],
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"density": 3.372911659175905,
"density_atomic": 0.06062025144362752,
"volume": 1253.7064461151988,
"volume_molar": 9.934206171348793,
"formula_full": "Cs8 Mn4 P16 O48",
"formula_reduced": "Cs2Mn(PO3)4",
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"updated_at": "2021-11-28T01:35:26.085000Z",
"spacegroup": 14
},
{
"id": "mp-1233995",
"created_at": "2022-09-04T14:41:28.903220Z",
"structure_string": "Ca1 Y5 Mo2 O12\n1.0\n5.971737 0.157394 -0.039852\n-2.810730 6.192776 -1.872393\n-0.048954 0.001350 7.488069\nCa Y Mo O\n1 5 2 12\ndirect\n0.672813 0.309094 0.331486 Ca\n0.418478 0.942953 0.498256 Y\n0.196172 0.386675 0.826500 Y\n0.814989 0.647760 0.150658 Y\n0.818782 0.645243 0.670266 Y\n0.207451 0.401137 0.355998 Y\n0.746532 0.004335 0.995128 Mo\n0.267226 0.999320 0.997819 Mo\n0.015997 0.016249 0.801712 O\n0.018287 0.007556 0.192770 O\n0.496903 0.971853 0.203269 O\n0.485611 0.996072 0.797229 O\n0.578993 0.678809 0.430047 O\n0.943966 0.355778 0.578417 O\n0.414336 0.296235 0.555618 O\n0.418625 0.328306 0.100736 O\n0.077966 0.677084 0.922018 O\n0.590182 0.656024 0.905850 O\n0.926580 0.346687 0.097281 O\n0.067192 0.684681 0.419301 O\n",
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"formula_full": "Ca1 Y5 Mo2 O12",
"formula_reduced": "CaY5(MoO6)2",
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"spacegroup": 1
},
{
"id": "mp-1282819",
"created_at": "2022-09-04T14:41:28.911872Z",
"structure_string": "Li3 Mn1 V4 O12\n1.0\n-1.546078 1.371913 5.463046\n6.991032 -0.011862 -0.108623\n-0.756239 7.005795 0.072964\nLi Mn V O\n3 1 4 12\ndirect\n0.731602 0.104600 0.116285 Li\n0.292326 0.251809 0.218497 Li\n0.777942 0.781038 0.767974 Li\n0.243778 0.906448 0.916235 Mn\n0.771622 0.200691 0.607778 V\n0.722001 0.606416 0.206425 V\n0.273942 0.387422 0.796765 V\n0.226430 0.809069 0.392586 V\n0.644079 0.014225 0.773383 O\n0.850225 0.781916 0.023860 O\n0.830475 0.107602 0.376814 O\n0.661824 0.369692 0.106868 O\n0.165125 0.215820 0.976711 O\n0.340772 0.978689 0.198220 O\n0.555922 0.349356 0.637498 O\n0.931625 0.633534 0.353270 O\n0.057253 0.356677 0.650676 O\n0.433438 0.634673 0.350277 O\n0.340406 0.623268 0.889658 O\n0.149213 0.887055 0.640219 O\n",
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{
"id": "mp-753237",
"created_at": "2022-09-04T14:41:28.915290Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n4.888170 -2.835124 0.000000\n4.888170 2.835124 0.000000\n3.243806 0.000000 4.627079\nLi Co Ni O\n2 3 1 8\ndirect\n0.874555 0.874555 0.874555 Li\n0.125445 0.125445 0.125445 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n0.290881 0.735011 0.735011 O\n0.735011 0.290881 0.735011 O\n0.265595 0.265595 0.265595 O\n0.735011 0.735011 0.290881 O\n0.264989 0.264989 0.709119 O\n0.734405 0.734405 0.734405 O\n0.264989 0.709119 0.264989 O\n0.709119 0.264989 0.264989 O\n",
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],
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"formula_full": "Li2 Co3 Ni1 O8",
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}
]
}