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{
"id": "mp-1094425",
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{
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{
"id": "mp-766379",
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"structure_string": "Li8 V4 Si6 O20\n1.0\n2.799985 4.588795 0.000000\n-2.799985 4.588795 0.000000\n0.000000 2.804937 16.838217\nLi V Si O\n8 4 6 20\ndirect\n0.829456 0.675511 0.947892 Li\n0.580132 0.792676 0.768848 Li\n0.675511 0.829456 0.447892 Li\n0.792676 0.580132 0.268848 Li\n0.207324 0.419868 0.731152 Li\n0.324489 0.170544 0.552108 Li\n0.419868 0.207324 0.231152 Li\n0.170544 0.324489 0.052108 Li\n0.202753 0.996184 0.916532 V\n0.996184 0.202753 0.416532 V\n0.003816 0.797247 0.583468 V\n0.797247 0.003816 0.083468 V\n0.660191 0.463900 0.599518 Si\n0.888788 0.111212 0.750000 Si\n0.536100 0.339809 0.900482 Si\n0.463900 0.660191 0.099518 Si\n0.111212 0.888788 0.250000 Si\n0.339809 0.536100 0.400482 Si\n0.923712 0.837322 0.711538 O\n0.837322 0.923712 0.211538 O\n0.610959 0.781886 0.566671 O\n0.573162 0.629468 0.884978 O\n0.795888 0.399976 0.687245 O\n0.772073 0.096675 0.956158 O\n0.903325 0.227927 0.543842 O\n0.781886 0.610959 0.066671 O\n0.629468 0.573162 0.384978 O\n0.600024 0.204112 0.812755 O\n0.399976 0.795888 0.187245 O\n0.370532 0.426838 0.615022 O\n0.218114 0.389041 0.933329 O\n0.096675 0.772073 0.456158 O\n0.227927 0.903325 0.043842 O\n0.204112 0.600024 0.312755 O\n0.426838 0.370532 0.115022 O\n0.389041 0.218114 0.433329 O\n0.162678 0.076288 0.788462 O\n0.076288 0.162678 0.288462 O\n",
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"density_atomic": 0.08782196247129342,
"volume": 432.69358746590467,
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"formula_full": "Li8 V4 Si6 O20",
"formula_reduced": "Li4V2Si3O10",
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{
"id": "mp-532300",
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"structure_string": "Fe16 Co8 O32\n1.0\n5.209409 -0.027982 3.019681\n1.710089 4.920806 3.019681\n0.012198 0.008625 24.137018\nFe Co O\n16 8 32\ndirect\n0.114208 0.114208 0.032022 Fe\n0.993696 0.498846 0.125721 Fe\n0.127693 0.127693 0.278627 Fe\n0.494792 0.494792 0.999410 Fe\n0.498846 0.993696 0.125721 Fe\n0.999654 0.506185 0.374384 Fe\n0.507699 0.507699 0.247591 Fe\n0.121617 0.121617 0.531541 Fe\n0.506185 0.999654 0.374384 Fe\n0.000115 0.499626 0.625204 Fe\n0.499626 0.000115 0.625204 Fe\n0.118890 0.118890 0.783157 Fe\n0.498854 0.996175 0.875796 Fe\n0.880485 0.880485 0.468148 Fe\n0.879912 0.879912 0.717510 Fe\n0.996175 0.498854 0.875796 Fe\n0.499714 0.499714 0.125915 Co\n0.503166 0.503166 0.374102 Co\n0.501406 0.501406 0.499222 Co\n0.880992 0.880992 0.219182 Co\n0.499995 0.499995 0.624914 Co\n0.498558 0.498558 0.750758 Co\n0.499502 0.499502 0.875176 Co\n0.875997 0.875997 0.970268 Co\n0.250508 0.250508 0.062029 O\n0.249812 0.249812 0.180225 O\n0.239771 0.719885 0.066246 O\n0.719885 0.239771 0.066246 O\n0.272294 0.272294 0.308032 O\n0.284281 0.753072 0.184384 O\n0.744601 0.744601 0.072653 O\n0.253655 0.253655 0.431588 O\n0.254916 0.737132 0.312535 O\n0.753072 0.284281 0.184384 O\n0.733570 0.733570 0.191183 O\n0.737132 0.254916 0.312535 O\n0.251850 0.251850 0.565717 O\n0.268268 0.758026 0.433641 O\n0.747624 0.747624 0.320792 O\n0.250188 0.250188 0.683106 O\n0.758026 0.268268 0.433641 O\n0.249706 0.732816 0.564160 O\n0.752256 0.752256 0.433202 O\n0.732816 0.249706 0.564160 O\n0.247977 0.247977 0.817520 O\n0.269162 0.751061 0.684896 O\n0.749777 0.749777 0.566926 O\n0.245919 0.730823 0.816014 O\n0.751061 0.269162 0.684896 O\n0.246837 0.246837 0.933917 O\n0.749409 0.749409 0.683297 O\n0.730823 0.245919 0.816014 O\n0.279543 0.740900 0.936481 O\n0.740900 0.279543 0.936481 O\n0.750966 0.750966 0.816007 O\n0.735616 0.735616 0.937337 O\n",
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"formula_full": "Fe16 Co8 O32",
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"updated_at": "2021-11-28T01:36:36.136000Z",
"spacegroup": 8
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{
"id": "mp-19458",
"created_at": "2022-09-04T14:44:14.801663Z",
"structure_string": "Ba2 V20 O30\n1.0\n5.181889 -5.909156 0.000000\n5.181889 5.909156 0.000000\n0.000000 0.000000 9.725328\nBa V O\n2 20 30\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.420091 0.908269 0.119868 V\n0.079909 0.591731 0.619868 V\n0.408269 0.920091 0.380132 V\n0.091731 0.579909 0.880132 V\n0.579909 0.091731 0.880132 V\n0.920091 0.408269 0.380132 V\n0.591731 0.079909 0.619868 V\n0.908269 0.420091 0.119868 V\n0.785289 0.039927 0.141060 V\n0.714711 0.460073 0.641060 V\n0.539927 0.285289 0.358940 V\n0.960073 0.214711 0.858940 V\n0.214711 0.960073 0.858940 V\n0.285289 0.539927 0.358940 V\n0.460073 0.714711 0.641060 V\n0.039927 0.785289 0.141060 V\n0.819847 0.819847 0.865047 V\n0.680153 0.680153 0.365047 V\n0.319847 0.319847 0.634953 V\n0.180153 0.180153 0.134953 V\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.158257 0.158257 0.746225 O\n0.341743 0.341743 0.246225 O\n0.658257 0.658257 0.753775 O\n0.841743 0.841743 0.253775 O\n0.210620 0.960538 0.240905 O\n0.289380 0.539462 0.740905 O\n0.460538 0.710620 0.259095 O\n0.039462 0.789380 0.759095 O\n0.789380 0.039462 0.759095 O\n0.710620 0.460538 0.259095 O\n0.539462 0.289380 0.740905 O\n0.960538 0.210620 0.240905 O\n0.574190 0.074190 0.250000 O\n0.925810 0.425810 0.750000 O\n0.425810 0.925810 0.750000 O\n0.074190 0.574190 0.250000 O\n0.362828 0.113744 0.997707 O\n0.137172 0.386256 0.497707 O\n0.613744 0.862828 0.502293 O\n0.886256 0.637172 0.002293 O\n0.761051 0.238949 0.000000 O\n0.738949 0.261051 0.500000 O\n0.238949 0.761051 0.000000 O\n0.261051 0.738949 0.500000 O\n0.113744 0.362828 0.997707 O\n0.386256 0.137172 0.497707 O\n0.862828 0.613744 0.502293 O\n0.637172 0.886256 0.002293 O\n",
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{
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{
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"structure_string": "Sr2 Li1 Pd1\n1.0\n-6.280269 6.332299 8.948781\n6.280269 -6.332299 8.948781\n6.280269 6.332299 -8.948781\nSr Li Pd\n2 1 1\ndirect\n0.000000 0.283215 0.283215 Sr\n0.000000 0.716785 0.716785 Sr\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pd\n",
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{
"id": "mp-752446",
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"structure_string": "Rb1 N1 O3\n1.0\n3.561984 -3.080060 0.000000\n3.561984 3.080060 0.000000\n0.898645 0.000000 4.622438\nRb N O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.206573 0.000000 0.793427 O\n0.793427 0.206573 0.000000 O\n0.000000 0.793427 0.206573 O\n",
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{
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{
"id": "mp-1986938",
"created_at": "2022-09-04T14:44:14.719610Z",
"structure_string": "Sr2 Bi2 Se3 O2\n1.0\n0.000000 4.136429 0.000000\n3.829167 2.068214 -5.718190\n-5.893491 2.068214 -5.718190\nSr Bi Se O\n2 2 3 2\ndirect\n0.892758 0.318353 0.896132 Sr\n0.107242 0.681647 0.103868 Sr\n0.690651 0.255819 0.362878 Bi\n0.309349 0.744181 0.637122 Bi\n0.000000 0.500000 0.500000 Se\n0.629563 0.957744 0.783130 Se\n0.370437 0.042256 0.216870 Se\n0.312728 0.520907 0.853637 O\n0.687272 0.479093 0.146363 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"Se",
"O"
],
"chemical_system": "Bi-O-Se-Sr",
"density": 6.224827203518364,
"density_atomic": 0.03913572142908549,
"volume": 229.96893046441303,
"volume_molar": 15.38783632981497,
"formula_full": "Sr2 Bi2 Se3 O2",
"formula_reduced": "Sr2Bi2Se3O2",
"formula_anonymous": "A2B2C2D3",
"energy": -48.03240902,
"energy_per_atom": -5.336934335555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.24240902,
"band_gap": 1.3867000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.142000Z",
"spacegroup": 12
},
{
"id": "mp-1022825",
"created_at": "2022-09-04T14:44:14.720656Z",
"structure_string": "Mg12 Mn2 Bi2\n1.0\n5.076093 0.000000 0.000000\n0.000000 6.412813 0.000000\n0.000000 0.000000 11.030687\nMg Mn Bi\n12 2 2\ndirect\n0.000000 0.236427 0.077887 Mg\n0.000000 0.763573 0.077887 Mg\n0.000000 0.500000 0.833800 Mg\n0.500000 0.244335 0.914899 Mg\n0.500000 0.755665 0.914899 Mg\n0.500000 0.500000 0.668285 Mg\n0.000000 0.736427 0.577887 Mg\n0.000000 0.263573 0.577887 Mg\n0.000000 0.000000 0.333800 Mg\n0.500000 0.744335 0.414899 Mg\n0.500000 0.255665 0.414899 Mg\n0.500000 0.000000 0.168285 Mg\n0.000000 0.500000 0.340706 Mn\n0.000000 0.000000 0.840706 Mn\n0.500000 0.500000 0.171639 Bi\n0.500000 0.000000 0.671639 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mg-Mn",
"density": 3.7897948347755386,
"density_atomic": 0.044559393907012905,
"volume": 359.07131127925567,
"volume_molar": 13.514862371259083,
"formula_full": "Mg12 Mn2 Bi2",
"formula_reduced": "Mg6MnBi",
"formula_anonymous": "ABC6",
"energy": -44.03169127,
"energy_per_atom": -2.751980704375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.03169127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3390356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.181000Z",
"spacegroup": 38
},
{
"id": "mp-1395344",
"created_at": "2022-09-04T14:44:14.721249Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n-5.193248 0.000000 0.000000\n1.836664 5.519574 0.000000\n-0.146580 -2.818215 -5.165409\nLi Mn Co O\n4 1 3 8\ndirect\n0.497072 0.250020 0.746452 Li\n0.499934 0.246822 0.253589 Li\n0.502928 0.749980 0.253548 Li\n0.500066 0.753178 0.746411 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.771653 0.134026 0.125842 O\n0.771872 0.138305 0.627098 O\n0.763476 0.643945 0.610573 O\n0.774848 0.634379 0.121514 O\n0.236524 0.356055 0.389427 O\n0.225152 0.365621 0.878486 O\n0.228347 0.865974 0.874158 O\n0.228128 0.861695 0.372902 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.345781770490568,
"density_atomic": 0.10806141373876146,
"volume": 148.06395221406237,
"volume_molar": 5.572887260718733,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -91.20247387,
"energy_per_atom": -5.700154616875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.12447387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0330586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.556000Z",
"spacegroup": 2
}
]
}