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{
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"structure_string": "Mg2 Fe4 O8\n1.0\n1.466340 -4.875525 0.000000\n1.466340 4.875525 0.000000\n0.000000 0.000000 9.964970\nMg Fe O\n2 4 8\ndirect\n0.387472 0.612528 0.750000 Mg\n0.612528 0.387472 0.250000 Mg\n0.132058 0.867942 0.574685 Fe\n0.867942 0.132058 0.074685 Fe\n0.867942 0.132058 0.425315 Fe\n0.132058 0.867942 0.925315 Fe\n0.771534 0.228466 0.884742 O\n0.228466 0.771534 0.115258 O\n0.500000 0.500000 0.000000 O\n0.771534 0.228466 0.615258 O\n0.964358 0.035642 0.250000 O\n0.500000 0.500000 0.500000 O\n0.035642 0.964358 0.750000 O\n0.228466 0.771534 0.384742 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:25.835519Z",
"structure_string": "Mn1 Ge1 Pd2\n1.0\n0.000000 3.111211 3.111211\n3.111211 0.000000 3.111211\n3.111211 3.111211 0.000000\nMn Ge Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"created_at": "2022-09-04T14:48:30.443103Z",
"structure_string": "Ca4 Mn4 F20\n1.0\n10.066841 0.000000 0.000000\n0.000000 5.539624 0.000000\n0.000000 2.886511 7.514401\nCa Mn F\n4 4 20\ndirect\n0.020746 0.530798 0.744348 Ca\n0.520746 0.469202 0.755652 Ca\n0.979254 0.469202 0.255652 Ca\n0.479254 0.530798 0.244348 Ca\n0.753177 0.113823 0.597960 Mn\n0.253177 0.886177 0.902040 Mn\n0.246823 0.886177 0.402040 Mn\n0.746823 0.113823 0.097960 Mn\n0.881933 0.389562 0.558556 F\n0.381933 0.610438 0.941444 F\n0.118067 0.610438 0.441444 F\n0.618067 0.389562 0.058556 F\n0.611667 0.356947 0.503359 F\n0.111667 0.643053 0.996641 F\n0.388333 0.643053 0.496641 F\n0.888333 0.356947 0.003359 F\n0.391091 0.120085 0.809233 F\n0.891091 0.879915 0.690767 F\n0.608909 0.879915 0.190767 F\n0.108909 0.120085 0.309233 F\n0.135897 0.163468 0.862009 F\n0.635897 0.836532 0.637991 F\n0.864103 0.836532 0.137991 F\n0.364103 0.163468 0.362009 F\n0.693016 0.172310 0.832775 F\n0.193016 0.827690 0.667225 F\n0.306984 0.827690 0.167225 F\n0.806984 0.172310 0.332775 F\n",
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{
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"created_at": "2022-09-04T14:48:21.477899Z",
"structure_string": "Sc4 Fe2 B4 Ru8 Rh2\n1.0\n9.331953 0.000000 0.000000\n0.000000 9.331953 0.000000\n0.000000 0.000000 3.029488\nSc Fe B Ru Rh\n4 2 4 8 2\ndirect\n0.676084 0.176084 0.000000 Sc\n0.323916 0.823916 0.000000 Sc\n0.176084 0.323916 0.000000 Sc\n0.823916 0.676084 0.000000 Sc\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.127056 0.627056 0.000000 B\n0.872944 0.372944 0.000000 B\n0.627056 0.872944 0.000000 B\n0.372944 0.127056 0.000000 B\n0.570513 0.713744 0.500000 Ru\n0.429487 0.286256 0.500000 Ru\n0.070513 0.786256 0.500000 Ru\n0.929487 0.213744 0.500000 Ru\n0.286256 0.570513 0.500000 Ru\n0.713744 0.429487 0.500000 Ru\n0.213744 0.070513 0.500000 Ru\n0.786256 0.929487 0.500000 Ru\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Cs2 Ni4 F12\n1.0\n0.000000 5.150657 5.150657\n5.150657 0.000000 5.150657\n5.150657 5.150657 0.000000\nCs Ni F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.944009 0.555991 0.555991 F\n0.305991 0.305991 0.694009 F\n0.694009 0.694009 0.305991 F\n0.555991 0.944009 0.944009 F\n0.305991 0.694009 0.694009 F\n0.944009 0.944009 0.555991 F\n0.555991 0.944009 0.555991 F\n0.694009 0.305991 0.694009 F\n0.305991 0.694009 0.305991 F\n0.944009 0.555991 0.944009 F\n0.694009 0.305991 0.305991 F\n0.555991 0.555991 0.944009 F\n",
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{
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"structure_string": "Mg14 Cr1 Fe1\n1.0\n6.327592 -0.000000 0.000000\n-3.163796 5.479855 -0.000000\n-0.000000 -0.000000 9.911816\nMg Cr Fe\n14 1 1\ndirect\n0.166581 0.833290 0.125000 Mg\n0.168340 0.834170 0.625000 Mg\n0.666710 0.333419 0.125000 Mg\n0.665830 0.331660 0.625000 Mg\n0.666710 0.833290 0.125000 Mg\n0.665830 0.834170 0.625000 Mg\n0.327128 0.172872 0.371390 Mg\n0.327128 0.172872 0.878610 Mg\n0.327128 0.654257 0.371390 Mg\n0.327128 0.654257 0.878610 Mg\n0.845743 0.172872 0.371390 Mg\n0.845743 0.172872 0.878610 Mg\n0.833333 0.666667 0.374921 Mg\n0.833333 0.666667 0.875079 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Fe\n",
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{
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"structure_string": "Ca4 B6 H26 O26\n1.0\n7.401328 0.000000 0.000000\n-0.654033 8.010066 0.000000\n-3.548594 -3.242420 8.666228\nCa B H O\n4 6 26 26\ndirect\n0.745651 0.922434 0.967400 Ca\n0.254349 0.077566 0.032600 Ca\n0.582537 0.884885 0.326949 Ca\n0.417463 0.115115 0.673051 Ca\n0.366931 0.716346 0.971573 B\n0.633069 0.283654 0.028427 B\n0.308312 0.762622 0.713612 B\n0.691688 0.237378 0.286388 B\n0.150386 0.470972 0.715455 B\n0.849614 0.529028 0.284545 B\n0.628269 0.632814 0.080274 H\n0.371731 0.367186 0.919726 H\n0.147372 0.747909 0.059527 H\n0.852628 0.252091 0.940473 H\n0.508699 0.747148 0.605044 H\n0.491301 0.252852 0.394956 H\n0.087560 0.906528 0.697924 H\n0.912440 0.093472 0.302076 H\n0.036757 0.228970 0.543606 H\n0.963243 0.771030 0.456394 H\n0.879073 0.494549 0.578005 H\n0.120927 0.505451 0.421995 H\n0.934685 0.805659 0.777184 H\n0.065315 0.194341 0.222816 H\n0.898082 0.573568 0.858562 H\n0.101918 0.426432 0.141438 H\n0.832243 0.565807 0.998122 H\n0.167757 0.434193 0.001878 H\n0.806920 0.996668 0.689874 H\n0.193080 0.003332 0.310126 H\n0.824649 0.149630 0.621141 H\n0.175351 0.850370 0.378859 H\n0.351446 0.569857 0.350034 H\n0.648554 0.430143 0.649966 H\n0.575661 0.544339 0.376697 H\n0.424339 0.455661 0.623303 H\n0.582510 0.743194 0.066608 O\n0.417490 0.256806 0.933392 O\n0.287981 0.799233 0.090833 O\n0.712019 0.200767 0.909167 O\n0.349216 0.830508 0.878036 O\n0.650784 0.169492 0.121964 O\n0.497802 0.819942 0.699549 O\n0.502198 0.180058 0.300451 O\n0.167904 0.866313 0.637802 O\n0.832096 0.133687 0.362198 O\n0.244082 0.568850 0.642840 O\n0.755918 0.431150 0.357160 O\n0.143748 0.278221 0.648892 O\n0.856252 0.721779 0.351108 O\n0.943081 0.504556 0.687395 O\n0.056919 0.495444 0.312605 O\n0.266856 0.530052 0.884045 O\n0.733144 0.469948 0.115955 O\n0.944452 0.934315 0.817304 O\n0.055548 0.065685 0.182696 O\n0.881875 0.645449 0.952855 O\n0.118125 0.354551 0.047145 O\n0.728378 0.047833 0.606334 O\n0.271622 0.952167 0.393666 O\n0.490047 0.633256 0.396492 O\n0.509953 0.366744 0.603508 O\n",
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{
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{
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"structure_string": "K1 Ti16 O32\n1.0\n8.536617 0.000000 0.000000\n-2.346354 8.207430 0.000000\n-3.908527 -3.487608 9.000210\nK Ti O\n1 16 32\ndirect\n0.000000 0.500000 0.500000 K\n0.476109 0.815014 0.996891 Ti\n0.475571 0.064833 0.246180 Ti\n0.181571 0.365658 0.889748 Ti\n0.817666 0.884433 0.359523 Ti\n0.818429 0.634342 0.110252 Ti\n0.816537 0.130500 0.611745 Ti\n0.523891 0.184986 0.003109 Ti\n0.518509 0.434498 0.250469 Ti\n0.476090 0.314527 0.496635 Ti\n0.481491 0.565502 0.749531 Ti\n0.182334 0.115567 0.640477 Ti\n0.181557 0.615982 0.138891 Ti\n0.183463 0.869500 0.388255 Ti\n0.818443 0.384018 0.861109 Ti\n0.523910 0.685473 0.503365 Ti\n0.524429 0.935167 0.753820 Ti\n0.365644 0.980000 0.031753 O\n0.295493 0.625871 0.001959 O\n0.623966 0.674690 0.970054 O\n0.625853 0.175859 0.470349 O\n0.623809 0.924074 0.219824 O\n0.376034 0.325310 0.029946 O\n0.948354 0.877677 0.242662 O\n0.948360 0.627424 0.992929 O\n0.948597 0.129375 0.492267 O\n0.948482 0.378195 0.740816 O\n0.705751 0.623583 0.249598 O\n0.704761 0.874003 0.498288 O\n0.704507 0.374129 0.998041 O\n0.365175 0.229835 0.281505 O\n0.363056 0.479556 0.530912 O\n0.362696 0.727942 0.779505 O\n0.637304 0.272058 0.220495 O\n0.636944 0.520444 0.469088 O\n0.634356 0.020000 0.968247 O\n0.295239 0.125997 0.501712 O\n0.294249 0.376417 0.750402 O\n0.295260 0.875563 0.251631 O\n0.051403 0.870625 0.507733 O\n0.051640 0.372576 0.007071 O\n0.051518 0.621805 0.259184 O\n0.051646 0.122323 0.757338 O\n0.624407 0.424576 0.719740 O\n0.375593 0.575424 0.280260 O\n0.376191 0.075926 0.780176 O\n0.374147 0.824141 0.529651 O\n0.704740 0.124437 0.748369 O\n0.634825 0.770165 0.718495 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.4679523340771663,
"density_atomic": 0.0777052662386647,
"volume": 630.5878915529474,
"volume_molar": 7.749977641802989,
"formula_full": "K1 Ti16 O32",
"formula_reduced": "KTi16O32",
"formula_anonymous": "AB16C32",
"energy": -453.60313183000005,
"energy_per_atom": -9.257206772040817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.61913183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8932019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.707000Z",
"spacegroup": 2
},
{
"id": "mp-826679",
"created_at": "2022-09-04T14:48:29.466925Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.950949 0.801934 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.389397 0.866756 0.483039 Li\n0.633244 0.889397 0.733039 Li\n0.198066 0.049051 0.443185 Li\n0.801934 0.950949 0.943185 Li\n0.366756 0.110603 0.233039 Li\n0.610603 0.133244 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.049051 0.198066 0.556815 Li\n0.549051 0.301934 0.193185 Li\n0.866756 0.389397 0.516961 Li\n0.110603 0.366756 0.766961 Li\n0.352808 0.352808 0.000000 Li\n0.301934 0.549051 0.806815 Li\n0.698066 0.450949 0.306815 Li\n0.647192 0.647192 0.500000 Li\n0.889397 0.633244 0.266961 Li\n0.133244 0.610603 0.016961 Li\n0.450949 0.698066 0.693185 Li\n0.880625 0.880625 0.500000 Mn\n0.119375 0.119375 0.000000 Mn\n0.619375 0.380625 0.750000 Mn\n0.380625 0.619375 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.626123 0.878808 0.247286 Cr\n0.373877 0.121192 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.873877 0.378808 0.002714 Cr\n0.370930 0.370930 0.500000 Cr\n0.629070 0.629070 0.000000 Cr\n0.126123 0.621192 0.502714 Cr\n0.378808 0.873877 0.997286 Cr\n0.621192 0.126123 0.497286 Cr\n0.121192 0.373877 0.252714 Cr\n0.878808 0.626123 0.752714 Cr\n0.386055 0.877606 0.240287 O\n0.893186 0.862507 0.759675 O\n0.612737 0.866383 0.004728 O\n0.133245 0.854085 0.506015 O\n0.366383 0.887263 0.754728 O\n0.862507 0.893186 0.240325 O\n0.622394 0.886055 0.490287 O\n0.145915 0.866755 0.993985 O\n0.854085 0.133245 0.493985 O\n0.377606 0.113945 0.990287 O\n0.137493 0.106814 0.740325 O\n0.633617 0.112737 0.254728 O\n0.866755 0.145915 0.006015 O\n0.387263 0.133617 0.504728 O\n0.106814 0.137493 0.259675 O\n0.613945 0.122394 0.740287 O\n0.113945 0.377606 0.009713 O\n0.606814 0.362507 0.490325 O\n0.366755 0.354085 0.743985 O\n0.887263 0.366383 0.245272 O\n0.637493 0.393186 0.009675 O\n0.133617 0.387263 0.495272 O\n0.877606 0.386055 0.759713 O\n0.354085 0.366755 0.256015 O\n0.645915 0.633245 0.756015 O\n0.122394 0.613945 0.259713 O\n0.866383 0.612737 0.995272 O\n0.362507 0.606814 0.509675 O\n0.112737 0.633617 0.745272 O\n0.633245 0.645915 0.243985 O\n0.393186 0.637493 0.990325 O\n0.886055 0.622394 0.509713 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9216376402098643,
"density_atomic": 0.1074557258994354,
"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -501.9083443100001,
"energy_per_atom": -7.381005063382354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.26434431,
"band_gap": 0.2468000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9847423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.736000Z",
"spacegroup": 92
}
]
}