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{
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{
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{
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{
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"structure_string": "Cs2 Li1 Tm2 W4 O16\n1.0\n4.064733 5.338492 -3.405955\n4.323782 -5.571554 -3.462916\n0.015831 -0.039538 -7.506247\nCs Li Tm W O\n2 1 2 4 16\ndirect\n0.784946 0.228522 0.729137 Cs\n0.214460 0.809172 0.245019 Cs\n0.937154 0.931684 0.895171 Li\n0.266995 0.786333 0.732677 Tm\n0.757227 0.197790 0.251898 Tm\n0.294815 0.310389 0.710016 W\n0.704993 0.671592 0.309053 W\n0.693735 0.703331 0.800018 W\n0.309556 0.302378 0.209314 W\n0.371665 0.252883 0.934328 O\n0.633228 0.754677 0.051161 O\n0.758881 0.628668 0.569774 O\n0.242834 0.374940 0.435464 O\n0.611138 0.922060 0.637609 O\n0.384807 0.076615 0.362178 O\n0.042523 0.341357 0.882895 O\n0.960345 0.660499 0.106811 O\n0.400211 0.615000 0.549158 O\n0.588341 0.361331 0.464688 O\n0.369644 0.582234 0.968132 O\n0.633155 0.417119 0.031656 O\n0.217075 0.048410 0.789752 O\n0.770608 0.952937 0.193937 O\n0.971097 0.793687 0.699193 O\n0.038899 0.218059 0.298101 O\n",
"nsites": 25,
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"elements": [
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"Tm",
"W",
"O"
],
"chemical_system": "Cs-Li-O-Tm-W",
"density": 7.762545554565978,
"density_atomic": 0.07295255354413643,
"volume": 342.6884843019916,
"volume_molar": 8.254873157190575,
"formula_full": "Cs2 Li1 Tm2 W4 O16",
"formula_reduced": "Cs2LiTm2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
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"updated_at": "2021-11-28T01:38:05.728000Z",
"spacegroup": 1
},
{
"id": "mp-1213375",
"created_at": "2022-09-04T14:47:21.537107Z",
"structure_string": "Cs2 Y2 Nb12 Br36\n1.0\n4.985631 -8.635365 0.000000\n4.985631 8.635365 0.000000\n0.000000 0.000000 18.607671\nCs Y Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Y\n0.333333 0.666667 0.250000 Y\n0.851074 0.038298 0.564701 Nb\n0.148926 0.961702 0.435299 Nb\n0.961702 0.812776 0.564701 Nb\n0.851074 0.812776 0.935299 Nb\n0.038298 0.187224 0.435299 Nb\n0.148926 0.187224 0.064701 Nb\n0.187224 0.148926 0.564701 Nb\n0.961702 0.148926 0.935299 Nb\n0.812776 0.851074 0.435299 Nb\n0.038298 0.851074 0.064701 Nb\n0.187224 0.038298 0.935299 Nb\n0.812776 0.961702 0.064701 Nb\n0.637035 0.085125 0.661428 Br\n0.362965 0.914875 0.338572 Br\n0.914875 0.551910 0.661428 Br\n0.637035 0.551910 0.838572 Br\n0.085125 0.448090 0.338572 Br\n0.362965 0.448090 0.161428 Br\n0.448090 0.362965 0.661428 Br\n0.914875 0.362965 0.838572 Br\n0.551910 0.637035 0.338572 Br\n0.085125 0.637035 0.161428 Br\n0.448090 0.085125 0.838572 Br\n0.551910 0.914875 0.161428 Br\n0.046215 0.230772 0.658868 Br\n0.953785 0.769228 0.341132 Br\n0.769228 0.815443 0.658868 Br\n0.046215 0.815443 0.841132 Br\n0.230772 0.184557 0.341132 Br\n0.953785 0.184557 0.158868 Br\n0.184557 0.953785 0.658868 Br\n0.769228 0.953785 0.841132 Br\n0.815443 0.046215 0.341132 Br\n0.230772 0.046215 0.158868 Br\n0.184557 0.230772 0.841132 Br\n0.815443 0.769228 0.158868 Br\n0.275341 0.413908 0.500832 Br\n0.724659 0.586092 0.499168 Br\n0.586092 0.861432 0.500832 Br\n0.275341 0.861432 0.999168 Br\n0.413908 0.138568 0.499168 Br\n0.724659 0.138568 0.000832 Br\n0.138568 0.724659 0.500832 Br\n0.586092 0.724659 0.999168 Br\n0.861432 0.275341 0.499168 Br\n0.413908 0.275341 0.000832 Br\n0.138568 0.413908 0.999168 Br\n0.861432 0.586092 0.000832 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Y",
"Nb",
"Br"
],
"chemical_system": "Br-Cs-Nb-Y",
"density": 4.596466538460527,
"density_atomic": 0.03245491664871592,
"volume": 1602.2225711695792,
"volume_molar": 18.555403562369854,
"formula_full": "Cs2 Y2 Nb12 Br36",
"formula_reduced": "CsY(NbBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -273.73351053,
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"updated_at": "2021-11-28T01:38:02.005000Z",
"spacegroup": 163
},
{
"id": "mp-766451",
"created_at": "2022-09-04T14:47:21.539747Z",
"structure_string": "Li4 Co8 P8 O32\n1.0\n8.432459 0.000000 -0.128878\n0.000000 5.280686 0.000000\n-4.116149 0.000000 16.049317\nLi Co P O\n4 8 8 32\ndirect\n0.080321 0.852441 0.484341 Li\n0.580321 0.147559 0.984341 Li\n0.280598 0.339298 0.250368 Li\n0.780598 0.660702 0.750368 Li\n0.205496 0.314572 0.937704 Co\n0.221597 0.335823 0.433507 Co\n0.377377 0.816081 0.687576 Co\n0.721597 0.664177 0.933507 Co\n0.378431 0.825524 0.180052 Co\n0.705496 0.685428 0.437704 Co\n0.878431 0.174476 0.680052 Co\n0.877377 0.183919 0.187576 Co\n0.002122 0.669570 0.620395 P\n0.338098 0.816640 0.874391 P\n0.005768 0.677509 0.121314 P\n0.331938 0.830844 0.367844 P\n0.505768 0.322491 0.621314 P\n0.831938 0.169156 0.867844 P\n0.502122 0.330430 0.120395 P\n0.838098 0.183360 0.374391 P\n0.000993 0.192006 0.935977 O\n0.030785 0.391232 0.643944 O\n0.213696 0.651668 0.905666 O\n0.009164 0.189428 0.438581 O\n0.164918 0.794591 0.610965 O\n0.274301 0.093913 0.862436 O\n0.038657 0.411144 0.167423 O\n0.351441 0.707519 0.789728 O\n0.202262 0.704703 0.406509 O\n0.509164 0.810572 0.938581 O\n0.165583 0.767734 0.104010 O\n0.454561 0.140934 0.685643 O\n0.288070 0.115495 0.349364 O\n0.365031 0.335265 0.542638 O\n0.344480 0.690342 0.288021 O\n0.538657 0.588856 0.667423 O\n0.702262 0.295297 0.906509 O\n0.500993 0.807994 0.435977 O\n0.427876 0.190923 0.184312 O\n0.390794 0.288501 0.029087 O\n0.665583 0.232266 0.604010 O\n0.788070 0.884505 0.849364 O\n0.530785 0.608768 0.143944 O\n0.844480 0.309658 0.788021 O\n0.713696 0.348332 0.405666 O\n0.664918 0.205409 0.110965 O\n0.927876 0.809077 0.684312 O\n0.774301 0.906087 0.362436 O\n0.890794 0.711499 0.529087 O\n0.851441 0.292481 0.289728 O\n0.954561 0.859066 0.185643 O\n0.865031 0.664735 0.042638 O\n",
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9368348216755096,
"density_atomic": 0.07304792429223628,
"volume": 711.861432119115,
"volume_molar": 8.244095665070185,
"formula_full": "Li4 Co8 P8 O32",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -382.37383389,
"energy_per_atom": -7.3533429594230775,
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"spacegroup": 7
},
{
"id": "mp-759385",
"created_at": "2022-09-04T14:47:21.541422Z",
"structure_string": "Mn12 O2 F22\n1.0\n3.688406 3.783713 0.000000\n-3.688406 3.783713 0.000000\n0.000000 0.800680 15.557212\nMn O F\n12 2 22\ndirect\n0.693488 0.693488 0.000300 Mn\n0.267558 0.764287 0.163190 Mn\n0.750350 0.750350 0.330478 Mn\n0.248920 0.751080 0.500000 Mn\n0.741872 0.741872 0.667185 Mn\n0.235713 0.732442 0.836810 Mn\n0.764287 0.267558 0.163190 Mn\n0.306512 0.306512 0.999700 Mn\n0.249650 0.249650 0.669522 Mn\n0.751080 0.248920 0.500000 Mn\n0.258128 0.258128 0.332815 Mn\n0.732442 0.235713 0.836810 Mn\n0.506546 0.506546 0.919003 O\n0.493454 0.493454 0.080997 O\n0.523056 0.523056 0.250143 F\n0.982715 0.604352 0.081251 F\n0.517083 0.517083 0.582117 F\n0.983416 0.519565 0.416927 F\n0.976266 0.524938 0.755074 F\n0.023734 0.475062 0.244926 F\n0.016584 0.480435 0.583073 F\n0.017285 0.395648 0.918749 F\n0.476944 0.476944 0.749857 F\n0.482917 0.482917 0.417883 F\n0.395648 0.017285 0.918749 F\n0.480435 0.016584 0.583073 F\n0.475062 0.023734 0.244926 F\n0.110800 0.110800 0.084079 F\n0.018480 0.018480 0.414559 F\n0.025083 0.025083 0.757788 F\n0.519565 0.983416 0.416927 F\n0.604352 0.982715 0.081251 F\n0.524938 0.976266 0.755074 F\n0.981520 0.981520 0.585441 F\n0.889200 0.889200 0.915921 F\n0.974917 0.974917 0.242212 F\n",
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"elements": [
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],
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"volume": 434.2288481139726,
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"formula_full": "Mn12 O2 F22",
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"updated_at": "2021-11-28T01:38:01.151000Z",
"spacegroup": 12
}
]
}