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{
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{
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{
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{
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"structure_string": "K12 Sn4 Se12\n1.0\n13.026131 0.000000 0.000000\n0.000000 9.051928 0.000000\n0.000000 4.023392 8.305900\nK Sn Se\n12 4 12\ndirect\n0.931342 0.712072 0.775651 K\n0.431342 0.787928 0.224349 K\n0.068658 0.287928 0.224349 K\n0.568658 0.212072 0.775651 K\n0.835481 0.986388 0.001198 K\n0.335481 0.513612 0.998802 K\n0.164519 0.013612 0.998802 K\n0.664519 0.486388 0.001198 K\n0.787822 0.188544 0.441128 K\n0.287822 0.311456 0.558872 K\n0.212178 0.811456 0.558872 K\n0.712178 0.688544 0.441128 K\n0.991962 0.371151 0.659892 Sn\n0.491962 0.128849 0.340108 Sn\n0.008038 0.628849 0.340108 Sn\n0.508038 0.871151 0.659892 Sn\n0.809094 0.379750 0.758101 Se\n0.309094 0.120250 0.241899 Se\n0.190906 0.620250 0.241899 Se\n0.690906 0.879750 0.758101 Se\n0.028910 0.096024 0.654109 Se\n0.528910 0.403976 0.345891 Se\n0.971090 0.903976 0.345891 Se\n0.471090 0.596024 0.654109 Se\n0.128814 0.430273 0.828090 Se\n0.628814 0.069727 0.171910 Se\n0.871186 0.569727 0.171910 Se\n0.371186 0.930273 0.828090 Se\n",
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{
"id": "mp-1106369",
"created_at": "2022-09-04T14:43:39.667167Z",
"structure_string": "Ce4 Ge10 Rh6\n1.0\n-3.046792 5.074898 6.006602\n3.046792 -5.074898 6.006602\n3.046792 5.074898 -6.006601\nCe Ge Rh\n4 10 6\ndirect\n0.865340 0.133538 0.731802 Ce\n0.134660 0.866462 0.268198 Ce\n0.401736 0.633538 0.768198 Ce\n0.598264 0.366462 0.231802 Ce\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.223566 0.473566 0.250000 Ge\n0.776434 0.026434 0.250000 Ge\n0.776434 0.526434 0.750000 Ge\n0.223566 0.973566 0.750000 Ge\n0.058775 0.399445 0.659330 Ge\n0.941225 0.600555 0.340670 Ge\n0.740115 0.899445 0.840670 Ge\n0.259885 0.100555 0.159330 Ge\n0.000000 0.250000 0.250000 Rh\n0.000000 0.750000 0.750000 Rh\n0.251888 0.359819 0.892069 Rh\n0.748112 0.640181 0.107931 Rh\n0.467751 0.859819 0.607931 Rh\n0.532249 0.140181 0.392069 Rh\n",
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{
"id": "mp-1018133",
"created_at": "2022-09-04T14:43:36.661952Z",
"structure_string": "Li1 H1 Pd1\n1.0\n2.809133 0.000000 0.000000\n0.000000 2.809133 0.000000\n0.000000 0.000000 3.915796\nLi H Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:43:49.388861Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n-6.459497 0.000000 0.000000\n0.851037 6.504878 0.000000\n-0.310669 -2.671629 -6.127979\nCa Ni P O\n2 2 4 14\ndirect\n0.142886 0.271020 0.825910 Ca\n0.857114 0.728980 0.174090 Ca\n0.352322 0.099821 0.223511 Ni\n0.647678 0.900179 0.776489 Ni\n0.856657 0.228501 0.248362 P\n0.143343 0.771499 0.751638 P\n0.373518 0.642484 0.331898 P\n0.626482 0.357516 0.668102 P\n0.222118 0.610267 0.520377 O\n0.777882 0.389733 0.479623 O\n0.027333 0.100810 0.279458 O\n0.972667 0.899190 0.720542 O\n0.410541 0.253743 0.561550 O\n0.589459 0.746257 0.438450 O\n0.625004 0.598919 0.838207 O\n0.374996 0.401081 0.161793 O\n0.067930 0.616097 0.862619 O\n0.932070 0.383903 0.137381 O\n0.330734 0.949767 0.867034 O\n0.669266 0.050233 0.132966 O\n0.726911 0.205365 0.746142 O\n0.273089 0.794635 0.253858 O\n",
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{
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"structure_string": "K4 Be4 P4 O16\n1.0\n4.988849 0.000000 0.000000\n0.000000 8.456819 0.000000\n0.000000 0.000000 8.624998\nK Be P O\n4 4 4 16\ndirect\n0.252569 0.497318 0.292145 K\n0.752569 0.502682 0.707855 K\n0.752569 0.002682 0.792145 K\n0.252569 0.997318 0.207855 K\n0.740862 0.818487 0.410438 Be\n0.240862 0.181513 0.589562 Be\n0.240862 0.681513 0.910438 Be\n0.740862 0.318487 0.089562 Be\n0.739449 0.690169 0.081508 P\n0.239449 0.309831 0.918492 P\n0.239449 0.809831 0.581508 P\n0.739449 0.190169 0.418492 P\n0.648420 0.760478 0.238041 O\n0.148420 0.239522 0.761959 O\n0.148420 0.739522 0.738041 O\n0.648420 0.260478 0.261959 O\n0.024496 0.250781 0.460556 O\n0.524496 0.749219 0.539444 O\n0.524496 0.249219 0.960556 O\n0.024496 0.750781 0.039444 O\n0.040934 0.753356 0.453480 O\n0.540934 0.246644 0.546520 O\n0.540934 0.746644 0.953480 O\n0.040934 0.253356 0.046520 O\n0.738369 0.009534 0.405511 O\n0.238369 0.990466 0.594489 O\n0.238369 0.490466 0.905511 O\n0.738369 0.509534 0.094489 O\n",
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{
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"structure_string": "Li16 Re24 S44\n1.0\n9.661252 0.000000 0.000000\n0.000000 11.902771 0.000000\n0.000000 0.000000 14.203829\nLi Re S\n16 24 44\ndirect\n0.978205 0.356306 0.778886 Li\n0.521795 0.856306 0.778886 Li\n0.978205 0.856306 0.721114 Li\n0.667951 0.352193 0.344283 Li\n0.832049 0.852193 0.344283 Li\n0.667951 0.852193 0.155717 Li\n0.832049 0.352193 0.155717 Li\n0.478205 0.643694 0.278886 Li\n0.021795 0.643694 0.221114 Li\n0.167951 0.647807 0.844283 Li\n0.332049 0.147807 0.844283 Li\n0.521795 0.356306 0.721114 Li\n0.021795 0.143694 0.278886 Li\n0.332049 0.647807 0.655717 Li\n0.167951 0.147807 0.655717 Li\n0.478205 0.143694 0.221114 Li\n0.645944 0.582185 0.053304 Re\n0.354056 0.917815 0.553304 Re\n0.891677 0.478176 0.608135 Re\n0.145944 0.417815 0.553304 Re\n0.570628 0.867947 0.449863 Re\n0.929372 0.867947 0.050137 Re\n0.108323 0.021824 0.108135 Re\n0.391677 0.021824 0.391865 Re\n0.070628 0.132053 0.949863 Re\n0.645944 0.082185 0.446696 Re\n0.608323 0.478176 0.891865 Re\n0.145944 0.917815 0.946696 Re\n0.354056 0.417815 0.946696 Re\n0.570628 0.367947 0.050137 Re\n0.429372 0.632053 0.949863 Re\n0.854056 0.082185 0.053304 Re\n0.854056 0.582185 0.446696 Re\n0.108323 0.521824 0.391865 Re\n0.429372 0.132053 0.550137 Re\n0.929372 0.367947 0.449863 Re\n0.070628 0.632053 0.550137 Re\n0.391677 0.521824 0.108135 Re\n0.891677 0.978176 0.891865 Re\n0.608323 0.978176 0.608135 Re\n0.250000 0.074999 0.250000 S\n0.167915 0.801616 0.625808 S\n0.667915 0.698384 0.374192 S\n0.701630 0.435172 0.504000 S\n0.527983 0.781469 0.600935 S\n0.664767 0.672757 0.903332 S\n0.335233 0.827243 0.403332 S\n0.164767 0.827243 0.096668 S\n0.701630 0.935172 0.996000 S\n0.527983 0.281469 0.899065 S\n0.098748 0.528138 0.696433 S\n0.972017 0.781469 0.899065 S\n0.832085 0.198384 0.374192 S\n0.750000 0.925001 0.750000 S\n0.664767 0.172757 0.596668 S\n0.598748 0.471862 0.196433 S\n0.901252 0.471862 0.303567 S\n0.598748 0.971862 0.303567 S\n0.798370 0.435172 0.996000 S\n0.201630 0.564828 0.004000 S\n0.901252 0.971862 0.196433 S\n0.401252 0.028138 0.696433 S\n0.164767 0.327243 0.403332 S\n0.167915 0.301616 0.874192 S\n0.750000 0.425001 0.750000 S\n0.401252 0.528138 0.803567 S\n0.835233 0.672757 0.596668 S\n0.798370 0.935172 0.504000 S\n0.298370 0.564828 0.496000 S\n0.332085 0.301616 0.625808 S\n0.335233 0.327243 0.096668 S\n0.667915 0.198384 0.125808 S\n0.250000 0.574999 0.250000 S\n0.332085 0.801616 0.874192 S\n0.972017 0.281469 0.600935 S\n0.027983 0.718531 0.399065 S\n0.472017 0.218531 0.399065 S\n0.098748 0.028138 0.803567 S\n0.201630 0.064828 0.496000 S\n0.298370 0.064828 0.004000 S\n0.835233 0.172757 0.903332 S\n0.832085 0.698384 0.125808 S\n0.027983 0.218531 0.100935 S\n0.472017 0.718531 0.100935 S\n",
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{
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"structure_string": "K2 Ti1 Cl6\n1.0\n0.000000 5.013063 5.013063\n5.013063 0.000000 5.013063\n5.013063 5.013063 0.000000\nK Ti Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ti\n0.764714 0.235286 0.764714 Cl\n0.235286 0.235286 0.764714 Cl\n0.764714 0.764714 0.235286 Cl\n0.235286 0.764714 0.235286 Cl\n0.235286 0.764714 0.764714 Cl\n0.764714 0.235286 0.235286 Cl\n",
"nsites": 9,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 2.232695150535417,
"density_atomic": 0.03571930715188241,
"volume": 251.96457371726206,
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"formula_full": "K2 Ti1 Cl6",
"formula_reduced": "K2TiCl6",
"formula_anonymous": "AB2C6",
"energy": -40.86656115,
"energy_per_atom": -4.540729016666667,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:36:15.605000Z",
"spacegroup": 225
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{
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"structure_string": "Y1 Sb2\n1.0\n1.801254 -3.185015 0.000000\n1.801254 3.185015 0.000000\n0.000000 0.000000 7.516455\nY Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.673765 Sb\n0.000000 0.500000 0.326235 Sb\n",
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"elements": [
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"chemical_system": "Sb-Y",
"density": 6.400507159372045,
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"volume": 86.24412049354993,
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"updated_at": "2021-11-28T01:36:18.308000Z",
"spacegroup": 21
},
{
"id": "mp-8294",
"created_at": "2022-09-04T14:43:57.695390Z",
"structure_string": "Cs4 Li4 Ti2 O8\n1.0\n5.848154 0.000000 0.000000\n0.396492 5.953448 0.000000\n2.563190 0.859897 9.216952\nCs Li Ti O\n4 4 2 8\ndirect\n0.471503 0.855854 0.713071 Cs\n0.528497 0.144146 0.286929 Cs\n0.782620 0.729097 0.010880 Cs\n0.217380 0.270903 0.989120 Cs\n0.928078 0.182731 0.442081 Li\n0.071922 0.817269 0.557919 Li\n0.692588 0.585460 0.423938 Li\n0.307412 0.414540 0.576062 Li\n0.137457 0.681593 0.291392 Ti\n0.862543 0.318407 0.708608 Ti\n0.022196 0.573014 0.709915 O\n0.977804 0.426986 0.290085 O\n0.899956 0.863101 0.402609 O\n0.100044 0.136899 0.597391 O\n0.259094 0.797046 0.106402 O\n0.740906 0.202954 0.893598 O\n0.364940 0.638362 0.397652 O\n0.635060 0.361638 0.602348 O\n",
"nsites": 18,
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"elements": [
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"Li",
"Ti",
"O"
],
"chemical_system": "Cs-Li-O-Ti",
"density": 4.052284733786795,
"density_atomic": 0.05609159817972785,
"volume": 320.90367513374593,
"volume_molar": 10.736261678092943,
"formula_full": "Cs4 Li4 Ti2 O8",
"formula_reduced": "Cs2Li2TiO4",
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"energy": -112.12689489,
"energy_per_atom": -6.2292719383333335,
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"total_magnetization": 6.88e-05,
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"updated_at": "2021-11-28T01:36:13.330000Z",
"spacegroup": 2
}
]
}