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{
"id": "mp-23096",
"created_at": "2022-09-04T14:48:24.104441Z",
"structure_string": "Lu4 Se4 Cl4 O12\n1.0\n6.862369 0.000000 0.000000\n0.000000 7.238550 0.000000\n0.000000 0.000000 8.711983\nLu Se Cl O\n4 4 4 12\ndirect\n0.250000 0.599894 0.960776 Lu\n0.750000 0.400106 0.039224 Lu\n0.250000 0.099894 0.539224 Lu\n0.750000 0.900106 0.460776 Lu\n0.250000 0.708648 0.365571 Se\n0.250000 0.208648 0.134429 Se\n0.750000 0.791352 0.865571 Se\n0.750000 0.291352 0.634429 Se\n0.250000 0.935472 0.815557 Cl\n0.750000 0.564528 0.315557 Cl\n0.750000 0.064528 0.184443 Cl\n0.250000 0.435472 0.684443 Cl\n0.929504 0.138694 0.567741 O\n0.429504 0.861306 0.432259 O\n0.570496 0.638694 0.932259 O\n0.070496 0.361306 0.067741 O\n0.070496 0.861306 0.432259 O\n0.570496 0.138694 0.567741 O\n0.429504 0.361306 0.067741 O\n0.750000 0.749200 0.673742 O\n0.250000 0.750800 0.173742 O\n0.750000 0.249200 0.826258 O\n0.250000 0.250800 0.326258 O\n0.929504 0.638694 0.932259 O\n",
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"volume": 432.7555685493453,
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"formula_full": "Lu4 Se4 Cl4 O12",
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{
"id": "mp-761683",
"created_at": "2022-09-04T14:48:24.105497Z",
"structure_string": "Na8 Ti2 O8\n1.0\n4.343136 -4.409190 0.000000\n4.343136 4.409190 0.000000\n0.000000 0.000000 6.793329\nNa Ti O\n8 2 8\ndirect\n0.836400 0.163600 0.500000 Na\n0.836400 0.163600 0.000000 Na\n0.865520 0.559983 0.250000 Na\n0.440017 0.134480 0.750000 Na\n0.134480 0.440017 0.750000 Na\n0.559983 0.865520 0.250000 Na\n0.163600 0.836400 0.000000 Na\n0.163600 0.836400 0.500000 Na\n0.669173 0.669173 0.750000 Ti\n0.330827 0.330827 0.250000 Ti\n0.620151 0.264741 0.250000 O\n0.735259 0.379849 0.750000 O\n0.791960 0.791960 0.974182 O\n0.208040 0.208040 0.474182 O\n0.208040 0.208040 0.025818 O\n0.791960 0.791960 0.525818 O\n0.379849 0.735259 0.750000 O\n0.264741 0.620151 0.250000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Na-O-Ti",
"density": 2.6017097176749893,
"density_atomic": 0.06918271776354955,
"volume": 260.1805852947237,
"volume_molar": 8.704689487022291,
"formula_full": "Na8 Ti2 O8",
"formula_reduced": "Na4TiO4",
"formula_anonymous": "AB4C4",
"energy": -108.85596264,
"energy_per_atom": -6.04755348,
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"updated_at": "2021-11-28T01:39:45.993000Z",
"spacegroup": 63
},
{
"id": "mp-1193715",
"created_at": "2022-09-04T14:48:24.417515Z",
"structure_string": "Rb2 W6 O18\n1.0\n3.760767 -6.513839 0.000000\n3.760767 6.513839 0.000000\n0.000000 0.000000 7.742016\nRb W O\n2 6 18\ndirect\n0.000000 0.000000 0.511118 Rb\n0.000000 0.000000 0.011118 Rb\n0.500057 0.000114 0.248955 W\n0.999886 0.499943 0.248955 W\n0.500057 0.499943 0.248955 W\n0.499943 0.999886 0.748955 W\n0.000114 0.500057 0.748955 W\n0.499943 0.500057 0.748955 W\n0.789981 0.210019 0.233178 O\n0.789981 0.579962 0.233178 O\n0.420038 0.210019 0.233178 O\n0.210019 0.789981 0.733178 O\n0.210019 0.420038 0.733178 O\n0.579962 0.789981 0.733178 O\n0.210447 0.420893 0.264495 O\n0.579107 0.789553 0.264495 O\n0.210447 0.789553 0.264495 O\n0.789553 0.579107 0.764495 O\n0.420893 0.210447 0.764495 O\n0.789553 0.210447 0.764495 O\n0.513007 0.026013 0.499000 O\n0.973987 0.486993 0.499000 O\n0.513007 0.486993 0.499000 O\n0.486993 0.973987 0.999000 O\n0.026013 0.513007 0.999000 O\n0.486993 0.513007 0.999000 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "O-Rb-W",
"density": 6.837901372200688,
"density_atomic": 0.06854500940713423,
"volume": 379.3128081078634,
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"formula_full": "Rb2 W6 O18",
"formula_reduced": "Rb(WO3)3",
"formula_anonymous": "AB3C9",
"energy": -226.87526449,
"energy_per_atom": -8.725971711153846,
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"spacegroup": 186
},
{
"id": "mp-1204562",
"created_at": "2022-09-04T14:48:24.093084Z",
"structure_string": "Y4 Mo2 Se6 O24\n1.0\n6.603179 0.000000 0.000000\n0.433313 7.168888 0.000000\n3.174379 0.799232 10.424985\nY Mo Se O\n4 2 6 24\ndirect\n0.732617 0.638313 0.509352 Y\n0.267383 0.361687 0.490648 Y\n0.203407 0.183175 0.168311 Y\n0.796593 0.816825 0.831689 Y\n0.722511 0.893020 0.206393 Mo\n0.277489 0.106980 0.793607 Mo\n0.202161 0.660527 0.216535 Se\n0.797839 0.339473 0.783465 Se\n0.658064 0.362467 0.142148 Se\n0.341936 0.637533 0.857852 Se\n0.787797 0.139875 0.493274 Se\n0.212203 0.860125 0.506726 Se\n0.691955 0.673505 0.299738 O\n0.308045 0.326495 0.700262 O\n0.718764 0.960038 0.416729 O\n0.281236 0.039962 0.583271 O\n0.451744 0.974756 0.232940 O\n0.548256 0.025244 0.767060 O\n0.824649 0.170704 0.178407 O\n0.175351 0.829296 0.821593 O\n0.785281 0.832987 0.045120 O\n0.214719 0.167013 0.954880 O\n0.058592 0.873579 0.196002 O\n0.941408 0.126421 0.803998 O\n0.099539 0.499154 0.148719 O\n0.900461 0.500846 0.851281 O\n0.081591 0.600359 0.382411 O\n0.918409 0.399641 0.617589 O\n0.549916 0.271395 0.038205 O\n0.450084 0.728605 0.961795 O\n0.425241 0.345260 0.270276 O\n0.574759 0.654740 0.729724 O\n0.041788 0.191801 0.392450 O\n0.958212 0.808199 0.607550 O\n0.640070 0.338133 0.459876 O\n0.359930 0.661867 0.540124 O\n",
"nsites": 36,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Mo-O-Se-Y",
"density": 4.728485676738752,
"density_atomic": 0.07294947928267421,
"volume": 493.4922134331141,
"volume_molar": 8.255221036828265,
"formula_full": "Y4 Mo2 Se6 O24",
"formula_reduced": "Y2Mo(SeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -268.2463687,
"energy_per_atom": -7.451288019444444,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:35.119000Z",
"spacegroup": 2
},
{
"id": "mp-1113920",
"created_at": "2022-09-04T14:48:24.100289Z",
"structure_string": "Na2 Li1 Ce1 Cl6\n1.0\n0.000000 5.247559 5.247559\n5.247559 0.000000 5.247559\n5.247559 5.247559 0.000000\nNa Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740701 0.259299 0.259299 Cl\n0.259299 0.259299 0.740701 Cl\n0.259299 0.740701 0.740701 Cl\n0.259299 0.740701 0.259299 Cl\n0.740701 0.259299 0.740701 Cl\n0.740701 0.740701 0.259299 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Li-Na",
"density": 2.3313662092765353,
"density_atomic": 0.034601745996604955,
"volume": 289.0027572880622,
"volume_molar": 17.404152844168266,
"formula_full": "Na2 Li1 Ce1 Cl6",
"formula_reduced": "Na2LiCeCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.55757381,
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"updated_at": "2021-11-28T01:39:34.228000Z",
"spacegroup": 225
},
{
"id": "mp-1175464",
"created_at": "2022-09-04T14:48:24.113610Z",
"structure_string": "Li9 Co7 O16\n1.0\n3.009411 0.000000 0.000000\n1.466065 6.202420 0.000000\n0.329712 0.022917 15.454256\nLi Co O\n9 7 16\ndirect\n0.562482 0.876985 0.687240 Li\n0.812881 0.374692 0.437523 Li\n0.058741 0.880132 0.186522 Li\n0.187119 0.625308 0.562477 Li\n0.437518 0.123015 0.312760 Li\n0.681309 0.630909 0.061361 Li\n0.318691 0.369091 0.938639 Li\n0.941259 0.119868 0.813478 Li\n0.000000 0.000000 0.000000 Li\n0.619025 0.757549 0.880494 Co\n0.380975 0.242451 0.119506 Co\n0.872815 0.253507 0.625239 Co\n0.127185 0.746493 0.374761 Co\n0.500000 0.000000 0.500000 Co\n0.752395 0.498017 0.248392 Co\n0.247605 0.501983 0.751608 Co\n0.066029 0.795574 0.784929 O\n0.353267 0.299747 0.533626 O\n0.609333 0.795959 0.282976 O\n0.721990 0.550758 0.658893 O\n0.981148 0.046559 0.408503 O\n0.236010 0.540967 0.157387 O\n0.818754 0.308319 0.040076 O\n0.481124 0.033018 0.901476 O\n0.018852 0.953441 0.591497 O\n0.278010 0.449242 0.341107 O\n0.518876 0.966982 0.098524 O\n0.646733 0.700253 0.466374 O\n0.933971 0.204426 0.215071 O\n0.181246 0.691681 0.959924 O\n0.763990 0.459033 0.842613 O\n0.390667 0.204041 0.717024 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.207952263619979,
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"volume": 288.463439483307,
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"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -199.4088238,
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"updated_at": "2021-11-28T01:39:41.581000Z",
"spacegroup": 2
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{
"id": "mp-8719",
"created_at": "2022-09-04T14:48:24.133936Z",
"structure_string": "K4 Mn2 Te4\n1.0\n-3.503021 3.749835 7.153617\n3.503021 -3.749835 7.153617\n3.503021 3.749835 -7.153617\nK Mn Te\n4 2 4\ndirect\n0.465328 0.142646 0.322682 K\n0.534672 0.857354 0.677318 K\n0.180036 0.357354 0.822682 K\n0.819964 0.642646 0.177318 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.089823 0.892426 0.197398 Te\n0.910177 0.107574 0.802602 Te\n0.304972 0.607574 0.697398 Te\n0.695028 0.392426 0.302602 Te\n",
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"volume": 375.8725195357742,
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"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -44.963687240000006,
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{
"id": "mp-1047659",
"created_at": "2022-09-04T14:48:24.154150Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n1.498626 -4.954327 0.000000\n1.498626 4.954327 0.000000\n0.000000 0.000000 9.577914\nMg Mn O\n2 4 8\ndirect\n0.605560 0.394440 0.750000 Mg\n0.394440 0.605560 0.250000 Mg\n0.133669 0.866331 0.070637 Mn\n0.866331 0.133669 0.929363 Mn\n0.133669 0.866331 0.429363 Mn\n0.866331 0.133669 0.570637 Mn\n0.781057 0.218943 0.386111 O\n0.218943 0.781057 0.613889 O\n0.218943 0.781057 0.886111 O\n0.781057 0.218943 0.113889 O\n0.042394 0.957606 0.250000 O\n0.957606 0.042394 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
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"density": 4.627614643610917,
"density_atomic": 0.09843491620388128,
"volume": 142.2259553815517,
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"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -110.79780193,
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"spacegroup": 63
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{
"id": "mp-974856",
"created_at": "2022-09-04T14:48:24.155023Z",
"structure_string": "Rb3 Re1\n1.0\n-3.021583 3.021583 5.571939\n3.021583 -3.021583 5.571939\n3.021583 3.021583 -5.571939\nRb Re\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Re\n",
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"elements": [
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"Re"
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"density": 3.6118966116002253,
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"volume": 203.48640604024055,
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"formula_full": "Rb3 Re1",
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{
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"updated_at": "2021-11-28T01:39:32.114000Z",
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{
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"created_at": "2022-09-04T14:48:24.333114Z",
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{
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}