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{
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"spacegroup": 186
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{
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"structure_string": "Cs2 Rb1 Y1 F6\n1.0\n0.000000 4.912118 4.912118\n4.912118 0.000000 4.912118\n4.912118 4.912118 0.000000\nCs Rb Y F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.776486 0.223514 0.223514 F\n0.223514 0.223514 0.776486 F\n0.223514 0.776486 0.776486 F\n0.223514 0.776486 0.223514 F\n0.776486 0.223514 0.776486 F\n0.776486 0.776486 0.223514 F\n",
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{
"id": "mp-1035683",
"created_at": "2022-09-04T14:40:57.419825Z",
"structure_string": "K1 Mg14 Bi1 O16\n1.0\n8.720282 0.000000 0.000000\n0.000000 8.937401 0.000000\n0.000000 0.000000 4.470490\nK Mg Bi O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.232475 0.500000 Mg\n-0.000000 0.767525 0.500000 Mg\n0.500000 0.246523 0.500000 Mg\n0.500000 0.753477 0.500000 Mg\n0.253775 0.000000 0.500000 Mg\n0.263923 0.500000 0.500000 Mg\n0.746225 0.000000 0.500000 Mg\n0.736077 0.500000 0.500000 Mg\n0.258962 0.240147 0.000000 Mg\n0.258962 0.759853 -0.000000 Mg\n0.741038 0.240147 0.000000 Mg\n0.741038 0.759853 -0.000000 Mg\n-0.000000 0.500000 0.000000 Bi\n0.276514 0.000000 -0.000000 O\n0.269121 0.500000 -0.000000 O\n0.723486 0.000000 0.000000 O\n0.730879 0.500000 0.000000 O\n0.250127 0.251352 0.500000 O\n0.250127 0.748648 0.500000 O\n0.749873 0.251352 0.500000 O\n0.749873 0.748648 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.253528 0.000000 O\n-0.000000 0.746472 0.000000 O\n0.500000 0.253282 -0.000000 O\n0.500000 0.746718 0.000000 O\n",
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{
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{
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{
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"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.257327 0.000000 0.000000\n0.025268 9.109779 0.000000\n0.196673 0.292241 10.515528\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.146558 0.174554 0.667808 Li\n0.186661 0.160709 0.167571 Li\n0.321118 0.331434 0.417793 Li\n0.336417 0.325771 0.917607 Li\n0.646615 0.674247 0.667932 Li\n0.688285 0.660339 0.167949 Li\n0.819600 0.831943 0.417998 Li\n0.835913 0.825912 0.918024 Li\n0.177953 0.498431 0.133218 Mn\n0.158578 0.838271 0.633744 Mn\n0.331260 0.663955 0.383572 Mn\n0.331699 0.998181 0.883461 Mn\n0.660677 0.337425 0.630703 Mn\n0.678882 0.999697 0.134336 Mn\n0.830910 0.497827 0.883196 Mn\n0.835197 0.161905 0.382255 Fe\n0.173714 0.829481 0.126248 B\n0.157465 0.501384 0.625647 B\n0.333836 0.999302 0.377341 B\n0.328207 0.667137 0.875789 B\n0.673350 0.329489 0.126726 B\n0.657898 0.001298 0.624534 B\n0.836679 0.495799 0.374926 B\n0.828208 0.167176 0.875647 B\n0.096920 0.481237 0.345148 O\n0.089643 0.179166 0.861077 O\n0.174057 0.788868 0.845394 O\n0.194786 0.876108 0.416982 O\n0.216903 0.135351 0.362851 O\n0.217166 0.535170 0.917772 O\n0.266412 0.364176 0.610971 O\n0.289677 0.964972 0.096452 O\n0.302911 0.626987 0.595720 O\n0.322401 0.710619 0.166955 O\n0.413444 0.314607 0.111854 O\n0.405430 0.016561 0.666058 O\n0.594823 0.987953 0.348233 O\n0.589428 0.679303 0.861182 O\n0.674200 0.288654 0.845004 O\n0.696244 0.373021 0.415329 O\n0.723394 0.632872 0.361777 O\n0.717552 0.035129 0.917828 O\n0.788583 0.464913 0.095947 O\n0.765716 0.863540 0.610848 O\n0.803661 0.126305 0.593779 O\n0.822137 0.210888 0.167876 O\n0.913465 0.815224 0.111976 O\n0.904766 0.516112 0.666556 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1864558591317516,
"density_atomic": 0.09530974804499359,
"volume": 503.62109841419664,
"volume_molar": 6.318494050741885,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.67758251,
"energy_per_atom": -7.909949635625,
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"energy_uncorrected": -349.25758251,
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"updated_at": "2021-11-28T01:35:08.723000Z",
"spacegroup": 1
},
{
"id": "mp-1275723",
"created_at": "2022-09-04T14:40:57.435460Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n1.580819 -2.494020 -5.035502\n8.658087 2.596829 5.110593\n1.587366 -5.611576 0.078741\nLi Mn Co O\n6 2 6 16\ndirect\n0.501724 0.249587 0.749829 Li\n0.498293 0.750408 0.250115 Li\n0.001068 0.250795 0.751059 Li\n0.998959 0.749204 0.248895 Li\n0.999034 0.249698 0.250476 Li\n0.000944 0.750302 0.749526 Li\n0.999974 0.000122 0.999969 Mn\n0.999818 0.499875 0.500142 Mn\n0.500145 0.499998 0.500026 Co\n0.000199 0.500023 0.999987 Co\n0.499900 0.999997 0.500046 Co\n0.499799 0.999956 0.999952 Co\n0.999882 0.999973 0.499948 Co\n0.500111 0.499969 0.000024 Co\n0.733795 0.110832 0.622083 O\n0.734140 0.610711 0.122514 O\n0.266218 0.389318 0.877456 O\n0.266068 0.889129 0.377882 O\n0.234792 0.110536 0.123801 O\n0.235125 0.610683 0.623920 O\n0.757655 0.107155 0.113286 O\n0.758233 0.607312 0.612642 O\n0.220788 0.107267 0.650256 O\n0.221028 0.607423 0.149956 O\n0.779186 0.392522 0.850171 O\n0.779073 0.892805 0.349610 O\n0.241968 0.392648 0.387401 O\n0.242020 0.892958 0.886743 O\n0.765032 0.389268 0.376086 O\n0.765027 0.889525 0.876196 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.32034287646478,
"density_atomic": 0.10255149530566396,
"volume": 292.53595874523626,
"volume_molar": 5.8723090697512195,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.51450138,
"energy_per_atom": -6.750483379333334,
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"energy_uncorrected": -178.35850138,
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"updated_at": "2021-11-28T01:35:00.103000Z",
"spacegroup": 12
},
{
"id": "mp-557719",
"created_at": "2022-09-04T14:41:17.513819Z",
"structure_string": "Pb4 S4\n1.0\n3.002160 -3.003531 0.000000\n3.002160 3.003531 0.000000\n0.000000 0.000000 32.826227\nPb S\n4 4\ndirect\n0.837012 0.162988 0.206724 Pb\n0.162988 0.837012 0.793276 Pb\n0.337012 0.662988 0.293276 Pb\n0.662988 0.337012 0.706724 Pb\n0.161054 0.838946 0.711265 S\n0.838946 0.161054 0.288735 S\n0.661054 0.338946 0.788735 S\n0.338946 0.661054 0.211265 S\n",
"nsites": 8,
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"elements": [
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"S"
],
"chemical_system": "Pb-S",
"density": 2.684549064691887,
"density_atomic": 0.013513662550132921,
"volume": 591.9934710757826,
"volume_molar": 44.56335014774189,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -37.20765245,
"energy_per_atom": -4.65095655625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -35.19565245,
"band_gap": 2.0962,
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"is_magnetic": false,
"total_magnetization": 2.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.800000Z",
"spacegroup": 64
},
{
"id": "mp-1215629",
"created_at": "2022-09-04T14:41:14.752247Z",
"structure_string": "Zn3 P1 Br3\n1.0\n4.063782 0.000000 0.000000\n0.000000 6.706797 0.000000\n0.000000 0.129532 7.071573\nZn P Br\n3 1 3\ndirect\n0.000000 0.475330 0.702483 Zn\n0.500000 0.498038 0.124817 Zn\n0.500000 0.027983 0.848614 Zn\n0.500000 0.371724 0.824364 P\n0.000000 0.871519 0.672379 Br\n0.500000 0.863736 0.162791 Br\n0.000000 0.387669 0.331203 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"P",
"Br"
],
"chemical_system": "Br-P-Zn",
"density": 4.022751906211369,
"density_atomic": 0.03631921451119924,
"volume": 192.73544580215275,
"volume_molar": 16.58114262945593,
"formula_full": "Zn3 P1 Br3",
"formula_reduced": "Zn3PBr3",
"formula_anonymous": "AB3C3",
"energy": -20.3864509,
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"energy_above_hull": null,
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"energy_uncorrected": -18.7844509,
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"updated_at": "2021-11-28T01:35:17.072000Z",
"spacegroup": 6
},
{
"id": "mp-1111839",
"created_at": "2022-09-04T14:41:14.759562Z",
"structure_string": "Cs2 Li1 Pr1 Br6\n1.0\n0.000000 5.699821 5.699821\n5.699821 0.000000 5.699821\n5.699821 5.699821 0.000000\nCs Li Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.744626 0.255374 0.255374 Br\n0.255374 0.255374 0.744626 Br\n0.255374 0.744626 0.744626 Br\n0.255374 0.744626 0.255374 Br\n0.744626 0.255374 0.744626 Br\n0.744626 0.744626 0.255374 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-Li-Pr",
"density": 4.004308623493347,
"density_atomic": 0.027001404384715072,
"volume": 370.35110683579074,
"volume_molar": 22.303064959869303,
"formula_full": "Cs2 Li1 Pr1 Br6",
"formula_reduced": "Cs2LiPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.74490981,
"energy_per_atom": -3.974490981,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:15.115000Z",
"spacegroup": 225
}
]
}