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{
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"results": [
{
"id": "mp-1181637",
"created_at": "2022-09-04T14:46:07.446223Z",
"structure_string": "Fe3 S2 O15\n1.0\n5.988245 -3.583809 0.000000\n5.988245 3.583809 0.000000\n3.843429 0.000000 5.825016\nFe S O\n3 2 15\ndirect\n0.001458 0.506897 0.001458 Fe\n0.001458 0.001458 0.506897 Fe\n0.506897 0.001458 0.001458 Fe\n0.690500 0.690500 0.690500 S\n0.314814 0.314814 0.314814 S\n0.603847 0.603847 0.603847 O\n0.401107 0.401107 0.401107 O\n0.834005 0.492644 0.834005 O\n0.834005 0.834005 0.492644 O\n0.492644 0.834005 0.834005 O\n0.171094 0.512770 0.171094 O\n0.171094 0.171094 0.512770 O\n0.512770 0.171094 0.171094 O\n0.741939 0.110875 0.741939 O\n0.741939 0.741939 0.110875 O\n0.110875 0.741939 0.741939 O\n0.249355 0.915576 0.249355 O\n0.249355 0.249355 0.915576 O\n0.915576 0.249355 0.249355 O\n0.955364 0.955365 0.955365 O\n",
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"formula_full": "Fe3 S2 O15",
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"spacegroup": 160
},
{
"id": "mp-1211527",
"created_at": "2022-09-04T14:48:23.019058Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n3.380223 -5.854718 0.000000\n3.380223 5.854718 0.000000\n0.000000 0.000000 10.184388\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.384830 0.439493 0.250000 P\n0.560507 0.945338 0.250000 P\n0.384830 0.945338 0.750000 P\n0.054662 0.615170 0.250000 P\n0.560507 0.615170 0.750000 P\n0.054662 0.439493 0.750000 P\n0.934240 0.599257 0.123471 O\n0.400743 0.334983 0.123471 O\n0.934240 0.599257 0.376529 O\n0.934240 0.334983 0.623471 O\n0.665017 0.065760 0.123471 O\n0.400743 0.334983 0.376529 O\n0.400743 0.065760 0.623471 O\n0.934240 0.334983 0.876529 O\n0.665017 0.065760 0.376529 O\n0.400743 0.065760 0.876529 O\n0.665017 0.599257 0.623471 O\n0.665017 0.599257 0.876529 O\n0.141364 0.431659 0.250000 O\n0.568341 0.709705 0.250000 O\n0.141364 0.709705 0.750000 O\n0.290295 0.858636 0.250000 O\n0.568341 0.858636 0.750000 O\n0.290295 0.431659 0.750000 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.7266421248075274,
"density_atomic": 0.06946111735616387,
"volume": 403.10321897687305,
"volume_molar": 8.669801162456546,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.0958871,
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"updated_at": "2021-11-28T01:39:35.239000Z",
"spacegroup": 188
},
{
"id": "mp-561481",
"created_at": "2022-09-04T14:42:50.423547Z",
"structure_string": "Ba10 Ru4 Cl2 O18\n1.0\n3.059380 -5.380858 0.000000\n3.059380 5.380858 0.000000\n0.000000 0.000000 18.326870\nBa Ru Cl O\n10 4 2 18\ndirect\n0.158131 0.841869 0.018399 Ba\n0.841869 0.158131 0.518399 Ba\n0.832083 0.167917 0.746402 Ba\n0.167917 0.832083 0.246402 Ba\n0.490295 0.509705 0.343585 Ba\n0.509705 0.490295 0.843585 Ba\n0.492692 0.507308 0.648784 Ba\n0.829325 0.170675 0.973657 Ba\n0.507308 0.492692 0.148784 Ba\n0.170675 0.829325 0.473657 Ba\n0.173801 0.826199 0.670981 Ru\n0.161169 0.838831 0.821150 Ru\n0.826199 0.173801 0.170981 Ru\n0.838831 0.161169 0.321150 Ru\n0.457364 0.542636 0.996035 Cl\n0.542636 0.457364 0.496035 Cl\n0.462011 0.009829 0.881245 O\n0.003194 0.996806 0.875984 O\n0.683037 0.316963 0.250576 O\n0.319411 0.132954 0.743893 O\n0.009829 0.462011 0.381245 O\n0.990171 0.537989 0.881245 O\n0.034625 0.513787 0.614571 O\n0.027362 0.972638 0.609230 O\n0.513787 0.034625 0.114571 O\n0.867046 0.680589 0.743893 O\n0.680589 0.867046 0.243893 O\n0.132954 0.319411 0.243893 O\n0.996806 0.003194 0.375984 O\n0.316963 0.683037 0.750576 O\n0.486213 0.965375 0.614571 O\n0.965375 0.486213 0.114571 O\n0.537989 0.990171 0.381245 O\n0.972638 0.027362 0.109230 O\n",
"nsites": 34,
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"elements": [
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"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Ru",
"density": 5.879462242182619,
"density_atomic": 0.05634763174566818,
"volume": 603.3971428198276,
"volume_molar": 10.687478024243603,
"formula_full": "Ba10 Ru4 Cl2 O18",
"formula_reduced": "Ba5Ru2ClO9",
"formula_anonymous": "AB2C5D9",
"energy": -232.23631967,
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"updated_at": "2021-11-28T01:35:55.385000Z",
"spacegroup": 36
},
{
"id": "mp-771023",
"created_at": "2022-09-04T14:41:52.027164Z",
"structure_string": "Li6 Mn3 Sb3 O16\n1.0\n3.015679 5.286413 0.000000\n-3.015679 5.286413 0.000000\n0.000000 0.043567 10.030165\nLi Mn Sb O\n6 3 3 16\ndirect\n0.668893 0.668893 0.506401 Li\n0.663908 0.663908 0.874199 Li\n0.986580 0.986580 0.997699 Li\n0.993256 0.993256 0.506611 Li\n0.341699 0.341699 0.994255 Li\n0.330842 0.330842 0.382215 Li\n0.834062 0.834062 0.218772 Mn\n0.664254 0.168657 0.716184 Mn\n0.168657 0.664254 0.716184 Mn\n0.833411 0.338464 0.214517 Sb\n0.338464 0.833411 0.214517 Sb\n0.169618 0.169618 0.716880 Sb\n0.843588 0.306236 0.611990 O\n0.513960 0.513960 0.328886 O\n0.653667 0.653667 0.094540 O\n0.016365 0.016365 0.327695 O\n0.995032 0.995032 0.816244 O\n0.306236 0.843588 0.611990 O\n0.969603 0.515667 0.320433 O\n0.515667 0.969603 0.320433 O\n0.153425 0.153425 0.099275 O\n0.848786 0.848786 0.617436 O\n0.490900 0.030561 0.822575 O\n0.030561 0.490900 0.822575 O\n0.339319 0.339319 0.608918 O\n0.695812 0.153297 0.114653 O\n0.480702 0.480702 0.817111 O\n0.153297 0.695812 0.114653 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.297875195349603,
"density_atomic": 0.08755354945544712,
"volume": 319.8042817698465,
"volume_molar": 6.878237144531134,
"formula_full": "Li6 Mn3 Sb3 O16",
"formula_reduced": "Li6Mn3Sb3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -187.84416301,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:34.191000Z",
"spacegroup": 8
},
{
"id": "mp-696483",
"created_at": "2022-09-04T14:42:01.449830Z",
"structure_string": "Fe2 P6 H10 N2 O20\n1.0\n4.275431 6.106829 0.000000\n-4.275431 6.106829 0.000000\n0.000000 3.592049 8.757521\nFe P H N O\n2 6 10 2 20\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.277524 0.142907 0.704638 P\n0.857093 0.722476 0.795362 P\n0.722476 0.857093 0.295362 P\n0.142907 0.277524 0.204638 P\n0.875977 0.124023 0.750000 P\n0.124023 0.875977 0.250000 P\n0.679156 0.452728 0.259499 H\n0.547272 0.320844 0.240501 H\n0.320844 0.547272 0.740501 H\n0.452728 0.679156 0.759499 H\n0.565543 0.510090 0.656145 H\n0.489910 0.434457 0.843855 H\n0.434457 0.489910 0.343855 H\n0.510090 0.565543 0.156145 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.456401 0.543599 0.750000 N\n0.543599 0.456401 0.250000 N\n0.069063 0.094453 0.802842 O\n0.905547 0.930937 0.697158 O\n0.930937 0.905547 0.197158 O\n0.094453 0.069063 0.302842 O\n0.230758 0.345913 0.597591 O\n0.654087 0.769242 0.902409 O\n0.769242 0.654087 0.402409 O\n0.345913 0.230758 0.097591 O\n0.386198 0.974284 0.622022 O\n0.025716 0.613802 0.877978 O\n0.613802 0.025716 0.377978 O\n0.974284 0.386198 0.122022 O\n0.372861 0.144041 0.824130 O\n0.855959 0.627139 0.675870 O\n0.627139 0.855959 0.175870 O\n0.144041 0.372861 0.324130 O\n0.854622 0.291146 0.610292 O\n0.708854 0.145378 0.889708 O\n0.145378 0.708854 0.389708 O\n0.291146 0.854622 0.110292 O\n",
"nsites": 40,
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"elements": [
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"N",
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"density": 2.3806198810822483,
"density_atomic": 0.0874687957089815,
"volume": 457.3059418021998,
"volume_molar": 6.884901879793039,
"formula_full": "Fe2 P6 H10 N2 O20",
"formula_reduced": "FeP3H5NO10",
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"energy": -277.16638839,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.786000Z",
"spacegroup": 15
},
{
"id": "mp-1214941",
"created_at": "2022-09-04T14:48:25.942020Z",
"structure_string": "Ba4 Gd2 Re2 O12\n1.0\n4.933825 0.000000 -3.481435\n0.000000 6.049843 0.000000\n4.942432 0.000000 6.989065\nBa Gd Re O\n4 2 2 12\ndirect\n0.001680 0.488181 0.250180 Ba\n0.998320 0.511819 0.749820 Ba\n0.498320 0.988181 0.249820 Ba\n0.501680 0.011819 0.750180 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.970564 0.000935 0.267486 O\n0.029436 0.999065 0.732514 O\n0.529436 0.500935 0.232514 O\n0.470564 0.499065 0.767486 O\n0.250700 0.716833 0.015188 O\n0.749300 0.283167 0.984812 O\n0.249300 0.216833 0.484812 O\n0.750700 0.783167 0.515188 O\n0.282877 0.251828 0.016525 O\n0.717123 0.748172 0.983475 O\n0.217123 0.751828 0.483475 O\n0.782877 0.248172 0.516525 O\n",
"nsites": 20,
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"elements": [
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"Re",
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"density_atomic": 0.06395623552655859,
"volume": 312.71383994598557,
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"formula_full": "Ba4 Gd2 Re2 O12",
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"energy": -180.20606424,
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"spacegroup": 14
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{
"id": "mp-1045779",
"created_at": "2022-09-04T14:46:53.528462Z",
"structure_string": "Ca2 Mn2 P8 O24\n1.0\n4.401099 6.223676 0.000000\n-4.401099 6.223676 0.000000\n0.000000 5.058932 9.187898\nCa Mn P O\n2 2 8 24\ndirect\n0.958590 0.041410 0.750000 Ca\n0.041410 0.958590 0.250000 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.319425 0.302839 0.692201 P\n0.697161 0.680575 0.807799 P\n0.680575 0.697161 0.307799 P\n0.302839 0.319425 0.192201 P\n0.720220 0.267005 0.479720 P\n0.732995 0.279780 0.020280 P\n0.279780 0.732995 0.520280 P\n0.267005 0.720220 0.979720 P\n0.322937 0.529836 0.649043 O\n0.470164 0.677063 0.850957 O\n0.677063 0.470164 0.350957 O\n0.529836 0.322937 0.149043 O\n0.504085 0.226902 0.568223 O\n0.773098 0.495915 0.931777 O\n0.495915 0.773098 0.431777 O\n0.226902 0.504085 0.068223 O\n0.347871 0.199527 0.838166 O\n0.800473 0.652129 0.661834 O\n0.652129 0.800473 0.161834 O\n0.199527 0.347871 0.338166 O\n0.140414 0.290475 0.668394 O\n0.709525 0.859586 0.831606 O\n0.859586 0.709525 0.331606 O\n0.290475 0.140414 0.168394 O\n0.802700 0.302810 0.575690 O\n0.697190 0.197300 0.924310 O\n0.197300 0.697190 0.424310 O\n0.302810 0.802700 0.075690 O\n0.832447 0.106496 0.414515 O\n0.893504 0.167553 0.085485 O\n0.167553 0.893504 0.585485 O\n0.106496 0.832447 0.914515 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.71122196804356,
"density_atomic": 0.07152341239037341,
"volume": 503.33168953842267,
"volume_molar": 8.41981745380278,
"formula_full": "Ca2 Mn2 P8 O24",
"formula_reduced": "CaMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -284.88242419,
"energy_per_atom": -7.913400671944444,
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"spacegroup": 15
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{
"id": "mp-743878",
"created_at": "2022-09-04T14:44:06.569377Z",
"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.211553 0.000000 0.000000\n1.530483 6.564492 0.000000\n1.709030 2.313401 8.593231\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723508 0.142171 0.445384 Fe\n0.276492 0.857829 0.554616 Fe\n0.876729 0.660813 0.313051 Te\n0.123271 0.339187 0.686949 Te\n0.669252 0.830881 0.832637 Te\n0.330748 0.169119 0.167363 Te\n0.554521 0.533745 0.211013 H\n0.445479 0.466255 0.788987 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.811802 0.404321 0.463092 O\n0.188198 0.595679 0.536908 O\n0.634697 0.864444 0.415790 O\n0.365303 0.135556 0.584210 O\n0.590324 0.681665 0.193320 O\n0.409676 0.318335 0.806680 O\n0.460818 0.712243 0.738671 O\n0.539182 0.287757 0.261329 O\n0.890596 0.959271 0.645981 O\n0.109404 0.040729 0.354019 O\n0.903185 0.566294 0.879296 O\n0.096815 0.433706 0.120704 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Fe2 Te4 H3 Cl1 O12",
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{
"id": "mp-1041120",
"created_at": "2022-09-04T14:40:17.088924Z",
"structure_string": "Ho2 Zn2 Cr4 O12\n1.0\n5.200117 0.000000 0.000000\n0.000000 5.391066 0.000000\n0.000000 0.000000 7.616145\nHo Zn Cr O\n2 2 4 12\ndirect\n0.013376 0.680870 0.000000 Ho\n0.513376 0.319130 0.500000 Ho\n0.495950 0.219992 0.000000 Zn\n0.995950 0.780008 0.500000 Zn\n0.998074 0.239486 0.748786 Cr\n0.998074 0.239486 0.251214 Cr\n0.498074 0.760514 0.248786 Cr\n0.498074 0.760514 0.751214 Cr\n0.107342 0.186511 0.500000 O\n0.197522 0.941730 0.811182 O\n0.197522 0.941730 0.188818 O\n0.319295 0.443888 0.808728 O\n0.319295 0.443888 0.191272 O\n0.377048 0.715847 0.500000 O\n0.607342 0.813489 0.000000 O\n0.697522 0.058270 0.311182 O\n0.697522 0.058270 0.688818 O\n0.819295 0.556112 0.691272 O\n0.819295 0.556112 0.308728 O\n0.877048 0.284153 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cr-Ho-O-Zn",
"density": 6.693536714341393,
"density_atomic": 0.09367140363544588,
"volume": 213.5123337943862,
"volume_molar": 6.429006640529493,
"formula_full": "Ho2 Zn2 Cr4 O12",
"formula_reduced": "HoZnCr2O6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:59.662000Z",
"spacegroup": 31
},
{
"id": "mp-1196821",
"created_at": "2022-09-04T14:45:58.597525Z",
"structure_string": "Fe2 H54 N18 Cl4 O1\n1.0\n8.454428 -0.101052 -2.374199\n-1.805499 9.066967 -3.701744\n0.094210 0.107625 11.134245\nFe H N Cl O\n2 54 18 4 1\ndirect\n0.374463 0.376796 0.541558 Fe\n0.625537 0.623204 0.458442 Fe\n0.160863 0.373487 0.316645 H\n0.839137 0.626513 0.683355 H\n0.045728 0.350217 0.408005 H\n0.954272 0.649783 0.591995 H\n0.151535 0.515789 0.447770 H\n0.848465 0.484211 0.552230 H\n0.347021 0.210935 0.284240 H\n0.652979 0.789065 0.715760 H\n0.482808 0.154962 0.377442 H\n0.517192 0.845038 0.622558 H\n0.285146 0.086273 0.336016 H\n0.714854 0.913727 0.663984 H\n0.321985 0.640159 0.682375 H\n0.678015 0.359841 0.317625 H\n0.478196 0.609687 0.781140 H\n0.521804 0.390313 0.218860 H\n0.291776 0.546767 0.774450 H\n0.708224 0.453233 0.225550 H\n0.651068 0.282484 0.617132 H\n0.348932 0.717516 0.382868 H\n0.557287 0.273491 0.728451 H\n0.442713 0.726509 0.271549 H\n0.650426 0.434245 0.742886 H\n0.349574 0.565755 0.257114 H\n0.236829 0.280049 0.697813 H\n0.763171 0.719951 0.302187 H\n0.098950 0.217771 0.547195 H\n0.901050 0.782229 0.452805 H\n0.247742 0.131060 0.575091 H\n0.752258 0.868940 0.424909 H\n0.576856 0.145764 0.908302 H\n0.423144 0.854236 0.091698 H\n0.414558 0.213557 0.916629 H\n0.585442 0.786443 0.083371 H\n0.403702 0.061004 0.789423 H\n0.596298 0.938996 0.210577 H\n0.922643 0.150300 0.064043 H\n0.077357 0.849700 0.935957 H\n0.792087 0.995057 0.005751 H\n0.207913 0.004943 0.994249 H\n0.797938 0.131248 0.146203 H\n0.202062 0.868752 0.853797 H\n0.092998 0.858680 0.328085 H\n0.907002 0.141320 0.671915 H\n0.041314 0.864899 0.177157 H\n0.958686 0.135101 0.822843 H\n0.981061 0.974081 0.297806 H\n0.018939 0.025919 0.702194 H\n0.209812 0.619937 0.962145 H\n0.790188 0.380063 0.037855 H\n0.170902 0.448569 0.944408 H\n0.829098 0.551431 0.055592 H\n0.036316 0.516652 0.862824 H\n0.963684 0.483348 0.137176 H\n0.153935 0.405515 0.413940 N\n0.846065 0.594485 0.586060 N\n0.370742 0.180782 0.365555 N\n0.629258 0.819218 0.634445 N\n0.361915 0.562622 0.716963 N\n0.638085 0.437378 0.283037 N\n0.580877 0.332960 0.673605 N\n0.419123 0.667040 0.326395 N\n0.220915 0.233575 0.595761 N\n0.779085 0.766425 0.404239 N\n0.474518 0.163685 0.849958 N\n0.525482 0.836315 0.150042 N\n0.805184 0.107434 0.050311 N\n0.194816 0.892566 0.949689 N\n0.077527 0.928714 0.279160 N\n0.922473 0.071286 0.720840 N\n0.156823 0.515099 0.891545 N\n0.843177 0.484901 0.108455 N\n0.811701 0.206458 0.437538 Cl\n0.188299 0.793542 0.562462 Cl\n0.772938 0.691849 0.890687 Cl\n0.227062 0.308151 0.109313 Cl\n0.500000 0.500000 0.500000 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Fe",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-N-O",
"density": 1.1156870925506785,
"density_atomic": 0.0921424272931087,
"volume": 857.3683407394715,
"volume_molar": 6.53568712797562,
"formula_full": "Fe2 H54 N18 Cl4 O1",
"formula_reduced": "Fe2H54N18Cl4O",
"formula_anonymous": "AB2C4D18E54",
"energy": -405.88117263,
"energy_per_atom": -5.137736362405063,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.7281726300001,
"band_gap": 2.1142,
"is_gap_direct": true,
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"total_magnetization": 10.001879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20Z",
"spacegroup": 2
},
{
"id": "mp-1177530",
"created_at": "2022-09-04T14:47:21.884293Z",
"structure_string": "Li4 Mn2 Ni3 Sn3 O16\n1.0\n3.040464 5.213655 0.000000\n-3.040464 5.213655 0.000000\n0.000000 0.024264 9.537999\nLi Mn Ni Sn O\n4 2 3 3 16\ndirect\n0.328498 0.328498 0.109245 Li\n0.017858 0.017858 0.011584 Li\n0.012551 0.012551 0.500085 Li\n0.665188 0.665188 0.600357 Li\n0.328897 0.328897 0.511209 Mn\n0.657406 0.657406 0.019426 Mn\n0.169541 0.169541 0.786482 Ni\n0.826620 0.340833 0.287727 Ni\n0.340833 0.826620 0.287727 Ni\n0.659165 0.168828 0.788174 Sn\n0.168828 0.659165 0.788174 Sn\n0.829352 0.829352 0.287985 Sn\n0.663759 0.169171 0.405041 O\n0.480350 0.480350 0.648857 O\n0.329771 0.329771 0.903045 O\n0.002709 0.002709 0.687895 O\n0.009302 0.009302 0.199580 O\n0.169171 0.663759 0.405041 O\n0.478534 0.041470 0.646576 O\n0.041470 0.478534 0.646576 O\n0.832029 0.832029 0.908782 O\n0.174231 0.174231 0.400721 O\n0.952374 0.517401 0.150231 O\n0.517401 0.952374 0.150231 O\n0.657532 0.657532 0.393303 O\n0.826501 0.339796 0.907101 O\n0.519128 0.519128 0.153886 O\n0.339796 0.826501 0.907101 O\n",
"nsites": 28,
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"elements": [
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"Ni",
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],
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"density": 5.084121701202261,
"density_atomic": 0.0925952285606888,
"volume": 302.39139138414924,
"volume_molar": 6.503726869741421,
"formula_full": "Li4 Mn2 Ni3 Sn3 O16",
"formula_reduced": "Li4Mn2Ni3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -184.94719722,
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"updated_at": "2021-11-28T01:38:05.501000Z",
"spacegroup": 8
},
{
"id": "mp-1225595",
"created_at": "2022-09-04T14:43:03.680166Z",
"structure_string": "Er4 Mn2 S8\n1.0\n1.878645 -6.150263 0.000000\n1.878645 6.150263 0.000000\n0.000000 0.000000 12.774020\nEr Mn S\n4 2 8\ndirect\n0.381170 0.618830 0.784268 Er\n0.618830 0.381170 0.284268 Er\n0.137692 0.862308 0.581914 Er\n0.862308 0.137692 0.081914 Er\n0.126122 0.873878 0.945520 Mn\n0.873878 0.126122 0.445520 Mn\n0.789843 0.210157 0.635508 S\n0.210157 0.789843 0.135508 S\n0.489568 0.510432 0.996551 S\n0.510432 0.489568 0.496551 S\n0.761597 0.238403 0.895326 S\n0.238403 0.761597 0.395326 S\n0.037679 0.962321 0.768914 S\n0.962321 0.037679 0.268914 S\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
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"density": 5.8247155555753825,
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"volume": 295.1861631441403,
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"formula_full": "Er4 Mn2 S8",
"formula_reduced": "Er2MnS4",
"formula_anonymous": "AB2C4",
"energy": -96.17060091,
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"updated_at": "2021-11-28T01:35:59.956000Z",
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}
]
}