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{
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{
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{
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"structure_string": "Sc2 Mn12 P7\n1.0\n4.663217 -8.076929 0.000000\n4.663217 8.076929 0.000000\n0.000000 0.000000 3.429157\nSc Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.387481 0.288919 0.000000 Mn\n0.901438 0.612519 0.000000 Mn\n0.711081 0.098562 0.000000 Mn\n0.609653 0.784102 0.000000 Mn\n0.174450 0.390347 0.000000 Mn\n0.215898 0.825550 0.000000 Mn\n0.767918 0.716765 0.500000 Mn\n0.948847 0.232082 0.500000 Mn\n0.283235 0.051153 0.500000 Mn\n0.434804 0.535393 0.500000 Mn\n0.100589 0.565196 0.500000 Mn\n0.464607 0.899411 0.500000 Mn\n0.623603 0.539607 0.000000 P\n0.916004 0.376397 0.000000 P\n0.460393 0.083996 0.000000 P\n0.752065 0.957892 0.500000 P\n0.205827 0.247935 0.500000 P\n0.042108 0.794173 0.500000 P\n0.333333 0.666667 0.000000 P\n",
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"formula_full": "Sc2 Mn12 P7",
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{
"id": "mp-532403",
"created_at": "2022-09-04T14:48:16.406918Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.215530 -0.027002 2.981470\n1.712542 4.863549 2.982495\n-0.009449 0.000947 29.828886\nZn Fe O\n10 20 40\ndirect\n0.001300 0.994012 0.002214 Zn\n0.123738 0.624155 0.125591 Zn\n0.991619 0.000135 0.201646 Zn\n0.122745 0.626305 0.324957 Zn\n0.994803 0.007992 0.397919 Zn\n0.126413 0.624298 0.524674 Zn\n0.997667 0.996343 0.601174 Zn\n0.122325 0.624220 0.725368 Zn\n0.250444 0.256446 0.848510 Zn\n0.990942 0.003847 0.799937 Zn\n0.255802 0.248103 0.049557 Fe\n0.623453 0.121527 0.126010 Fe\n0.627118 0.620615 0.026271 Fe\n0.259193 0.240680 0.251906 Fe\n0.623293 0.624868 0.126023 Fe\n0.625554 0.125765 0.324881 Fe\n0.633533 0.621399 0.224706 Fe\n0.263270 0.248064 0.448065 Fe\n0.625493 0.624425 0.324877 Fe\n0.634075 0.117375 0.524587 Fe\n0.624703 0.630417 0.422912 Fe\n0.266508 0.249989 0.646978 Fe\n0.633114 0.625916 0.524681 Fe\n0.627059 0.125012 0.724368 Fe\n0.630376 0.621515 0.625249 Fe\n0.627830 0.625169 0.723401 Fe\n0.121182 0.626044 0.925715 Fe\n0.626755 0.122052 0.925313 Fe\n0.615137 0.633440 0.824192 Fe\n0.626854 0.625335 0.925198 Fe\n0.397538 0.389604 0.072593 O\n0.388188 0.375653 0.172110 O\n0.398306 0.849593 0.072444 O\n0.855459 0.389222 0.073276 O\n0.397362 0.363166 0.279002 O\n0.392050 0.865235 0.175379 O\n0.854755 0.400887 0.174955 O\n0.409300 0.374161 0.368317 O\n0.397953 0.844423 0.278873 O\n0.846669 0.870358 0.082473 O\n0.855541 0.869579 0.174830 O\n0.852101 0.370175 0.281686 O\n0.389115 0.378029 0.475294 O\n0.409480 0.875469 0.367771 O\n0.845431 0.413430 0.371494 O\n0.389525 0.856099 0.475193 O\n0.397811 0.376164 0.569038 O\n0.829380 0.875110 0.284272 O\n0.846036 0.884007 0.371380 O\n0.867472 0.381089 0.474467 O\n0.396741 0.394915 0.671556 O\n0.406136 0.855157 0.576948 O\n0.407634 0.396311 0.765820 O\n0.408609 0.847951 0.672676 O\n0.857749 0.874681 0.479110 O\n0.845883 0.407638 0.577067 O\n0.849091 0.858343 0.576606 O\n0.868631 0.383109 0.669449 O\n0.378271 0.381774 0.878973 O\n0.389500 0.880949 0.773220 O\n0.841836 0.857682 0.681990 O\n0.383044 0.380079 0.971365 O\n0.378986 0.849553 0.878512 O\n0.841513 0.411543 0.771906 O\n0.855599 0.872074 0.772931 O\n0.846918 0.384519 0.876850 O\n0.409906 0.850913 0.977528 O\n0.853714 0.406901 0.977286 O\n0.863920 0.865879 0.881323 O\n0.854556 0.853115 0.977153 O\n",
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"density": 5.280647143104107,
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"formula_full": "Zn10 Fe20 O40",
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"energy": -495.49122705,
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"spacegroup": 1
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{
"id": "mp-1194927",
"created_at": "2022-09-04T14:48:31.667201Z",
"structure_string": "V4 Cd4 Co4 O20\n1.0\n5.940924 0.000000 0.000000\n0.000000 8.008009 0.000000\n0.000000 0.000000 8.841484\nV Cd Co O\n4 4 4 20\ndirect\n0.750000 0.347877 0.682234 V\n0.750000 0.847877 0.817766 V\n0.250000 0.652123 0.317766 V\n0.250000 0.152123 0.182234 V\n0.250000 0.633616 0.680780 Cd\n0.250000 0.133616 0.819220 Cd\n0.750000 0.366384 0.319220 Cd\n0.750000 0.866384 0.180780 Cd\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.504922 0.365829 0.794337 O\n0.995078 0.865829 0.705663 O\n0.004922 0.634171 0.205663 O\n0.495078 0.134171 0.294337 O\n0.495078 0.634171 0.205663 O\n0.004922 0.134171 0.294337 O\n0.995078 0.365829 0.794337 O\n0.504922 0.865829 0.705663 O\n0.750000 0.151033 0.592737 O\n0.750000 0.651033 0.907263 O\n0.250000 0.848967 0.407263 O\n0.250000 0.348967 0.092737 O\n0.250000 0.119141 0.573136 O\n0.250000 0.619141 0.926864 O\n0.750000 0.880859 0.426864 O\n0.750000 0.380859 0.073136 O\n0.750000 0.493629 0.539661 O\n0.750000 0.993629 0.960339 O\n0.250000 0.506371 0.460339 O\n0.250000 0.006371 0.039661 O\n",
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"formula_full": "V4 Cd4 Co4 O20",
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{
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"structure_string": "Cu1 S2\n1.0\n3.551538 0.000000 0.000000\n0.000000 3.551538 0.000000\n0.000000 0.000000 4.165616\nCu S\n1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.160442 S\n0.500000 0.000000 0.839558 S\n",
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{
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"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Mg4 V2 W2 O12\n1.0\n5.374009 0.000000 0.000000\n0.000000 5.211290 0.000000\n0.000000 5.132856 7.661952\nMg V W O\n4 2 2 12\ndirect\n0.046352 0.254222 0.748004 Mg\n0.546352 0.745778 0.751996 Mg\n0.953648 0.745778 0.251996 Mg\n0.453648 0.254222 0.248004 Mg\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.317281 0.750723 0.570822 O\n0.817281 0.249277 0.929178 O\n0.682719 0.249277 0.429178 O\n0.182719 0.750723 0.070822 O\n0.177051 0.385520 0.434229 O\n0.677051 0.614480 0.065771 O\n0.822949 0.614480 0.565771 O\n0.322949 0.385520 0.934229 O\n0.422742 0.118819 0.753857 O\n0.922742 0.881181 0.746143 O\n0.077258 0.118819 0.253857 O\n0.577258 0.881181 0.246143 O\n",
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{
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"structure_string": "La4 Co4 I2\n1.0\n2.028718 -3.513843 0.000000\n2.028718 3.513843 0.000000\n0.000000 0.000000 17.966629\nLa Co I\n4 4 2\ndirect\n0.000000 0.000000 0.104325 La\n0.000000 0.000000 0.895675 La\n0.000000 0.000000 0.604325 La\n0.000000 0.000000 0.395675 La\n0.333333 0.666667 0.499930 Co\n0.666667 0.333333 0.500070 Co\n0.666667 0.333333 0.999930 Co\n0.333333 0.666667 0.000070 Co\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
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{
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"created_at": "2022-09-04T14:48:31.357873Z",
"structure_string": "Rb4 Ta4 Ti4 O20\n1.0\n3.841445 0.000000 0.000000\n0.000000 6.546564 0.000000\n0.000000 0.000000 19.326361\nRb Ta Ti O\n4 4 4 20\ndirect\n0.250000 0.796549 0.195859 Rb\n0.250000 0.296549 0.304141 Rb\n0.750000 0.203451 0.804141 Rb\n0.750000 0.703451 0.695859 Rb\n0.250000 0.769214 0.895267 Ta\n0.250000 0.269214 0.604733 Ta\n0.750000 0.230786 0.104733 Ta\n0.750000 0.730786 0.395267 Ta\n0.250000 0.314389 0.966287 Ti\n0.250000 0.814389 0.533713 Ti\n0.750000 0.685611 0.033713 Ti\n0.750000 0.185611 0.466287 Ti\n0.250000 0.064712 0.927729 O\n0.250000 0.564712 0.572271 O\n0.750000 0.935288 0.072271 O\n0.750000 0.435288 0.427729 O\n0.250000 0.464763 0.885236 O\n0.250000 0.964763 0.614764 O\n0.750000 0.535237 0.114764 O\n0.750000 0.035237 0.385236 O\n0.250000 0.237928 0.077092 O\n0.250000 0.737928 0.422908 O\n0.750000 0.762072 0.922908 O\n0.750000 0.262072 0.577092 O\n0.250000 0.650308 0.008831 O\n0.250000 0.150308 0.491169 O\n0.750000 0.349692 0.991169 O\n0.750000 0.849692 0.508831 O\n0.250000 0.827988 0.803620 O\n0.250000 0.327988 0.696380 O\n0.750000 0.172012 0.196380 O\n0.750000 0.672012 0.303620 O\n",
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},
{
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"created_at": "2022-09-04T14:48:19.438663Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n5.409060 0.000000 0.000000\n0.000000 10.658275 0.000000\n0.000000 0.000000 11.487741\nLi Cu P O\n4 4 12 36\ndirect\n0.089014 0.119167 0.076162 Li\n0.589014 0.380833 0.923838 Li\n0.910986 0.619167 0.423838 Li\n0.410986 0.880833 0.576162 Li\n0.590616 0.031345 0.859974 Cu\n0.090616 0.468655 0.140026 Cu\n0.409384 0.531345 0.640026 Cu\n0.909384 0.968655 0.359974 Cu\n0.873527 0.074893 0.621537 P\n0.371924 0.148899 0.366020 P\n0.068098 0.194579 0.821111 P\n0.568098 0.305421 0.178889 P\n0.871924 0.351101 0.633980 P\n0.373527 0.425107 0.378463 P\n0.126473 0.574893 0.878463 P\n0.628076 0.648899 0.133980 P\n0.931902 0.694579 0.678889 P\n0.431902 0.805421 0.321111 P\n0.128076 0.851101 0.866020 P\n0.626473 0.925107 0.121537 P\n0.519312 0.011393 0.031519 O\n0.637861 0.036683 0.683857 O\n0.508441 0.058781 0.440833 O\n0.088108 0.090458 0.718754 O\n0.116875 0.116112 0.321246 O\n0.823915 0.178506 0.885419 O\n0.302720 0.195641 0.888257 O\n0.548095 0.178736 0.254711 O\n0.858431 0.215215 0.570481 O\n0.358431 0.284785 0.429519 O\n0.048095 0.321264 0.745289 O\n0.802720 0.304359 0.111743 O\n0.323915 0.321494 0.114581 O\n0.616875 0.383888 0.678754 O\n0.588108 0.409542 0.281246 O\n0.008441 0.441219 0.559167 O\n0.137861 0.463317 0.316143 O\n0.019312 0.488607 0.968481 O\n0.480688 0.511393 0.468481 O\n0.362139 0.536683 0.816143 O\n0.491559 0.558781 0.059167 O\n0.911892 0.590458 0.781246 O\n0.883125 0.616112 0.178754 O\n0.176085 0.678506 0.614581 O\n0.697280 0.695641 0.611743 O\n0.451905 0.678736 0.245289 O\n0.141569 0.715215 0.929519 O\n0.641569 0.784785 0.070481 O\n0.951905 0.821264 0.754711 O\n0.197280 0.804359 0.388257 O\n0.676085 0.821494 0.385419 O\n0.383125 0.883888 0.821246 O\n0.411892 0.909542 0.218754 O\n0.991559 0.941219 0.940833 O\n0.862139 0.963317 0.183857 O\n0.980688 0.988607 0.531519 O\n",
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"elements": [
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],
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"formula_full": "Li4 Cu4 P12 O36",
"formula_reduced": "LiCu(PO3)3",
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"spacegroup": 19
},
{
"id": "mp-753541",
"created_at": "2022-09-04T14:48:15.769490Z",
"structure_string": "Li2 Cu2 F8\n1.0\n-2.616937 2.616937 4.886210\n2.616937 -2.616937 4.886210\n2.616937 2.616937 -4.886210\nLi Cu F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.453577 0.302410 0.500000 F\n0.953577 0.453577 0.151167 F\n0.197590 0.046423 0.500000 F\n0.302410 0.802410 0.848833 F\n0.697590 0.197590 0.151167 F\n0.802410 0.953577 0.500000 F\n0.046423 0.546423 0.848833 F\n0.546423 0.697590 0.500000 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6344658005732513,
"density_atomic": 0.08965253856183479,
"volume": 133.8500860377022,
"volume_molar": 6.717200490476277,
"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
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"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.688000Z",
"spacegroup": 140
}
]
}