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{
"id": "mp-698170",
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"structure_string": "Ca4 B10 H4 Cl2 O20\n1.0\n5.708428 3.180353 0.000000\n-5.708428 3.180353 0.000000\n0.000000 0.012944 11.534558\nCa B H Cl O\n4 10 4 2 20\ndirect\n0.748288 0.250972 0.500482 Ca\n0.250972 0.748288 0.000482 Ca\n0.371502 0.312822 0.226097 Ca\n0.312822 0.371502 0.726097 Ca\n0.450443 0.841510 0.239434 B\n0.841510 0.450443 0.739434 B\n0.855073 0.910835 0.228281 B\n0.910835 0.855073 0.728280 B\n0.014115 0.626875 0.274810 B\n0.626875 0.014115 0.774810 B\n0.778836 0.237550 0.163940 B\n0.237550 0.778836 0.663940 B\n0.284008 0.798253 0.439872 B\n0.798253 0.284008 0.939872 B\n0.754750 0.804219 0.464694 H\n0.804219 0.754750 0.964694 H\n0.026536 0.015866 0.459794 H\n0.015866 0.026536 0.959794 H\n0.409212 0.392259 0.475709 Cl\n0.392259 0.409212 0.975709 Cl\n0.612915 0.743003 0.233247 O\n0.743003 0.612915 0.733247 O\n0.524797 0.037851 0.154269 O\n0.037851 0.524797 0.654269 O\n0.461610 0.934831 0.358635 O\n0.934831 0.461610 0.858635 O\n0.214851 0.639477 0.210484 O\n0.639477 0.214851 0.710484 O\n0.937485 0.148955 0.204949 O\n0.148955 0.937485 0.704949 O\n0.869936 0.357397 0.050920 O\n0.357397 0.869936 0.550920 O\n0.785116 0.413296 0.247119 O\n0.413296 0.785116 0.747119 O\n0.030084 0.862562 0.252593 O\n0.862562 0.030084 0.752593 O\n0.055431 0.621945 0.405060 O\n0.621945 0.055431 0.905060 O\n0.867872 0.968022 0.490901 O\n0.968022 0.867872 0.990901 O\n",
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{
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{
"id": "mp-752710",
"created_at": "2022-09-04T14:40:18.893452Z",
"structure_string": "Li6 Cr2 B8 O18\n1.0\n8.543803 0.000000 0.000000\n0.000000 5.892676 0.000000\n0.000000 1.551649 6.522376\nLi Cr B O\n6 2 8 18\ndirect\n0.435605 0.762081 0.160080 Li\n0.064395 0.762081 0.160080 Li\n0.750000 0.585691 0.501875 Li\n0.250000 0.414309 0.498125 Li\n0.935605 0.237919 0.839920 Li\n0.564395 0.237919 0.839920 Li\n0.750000 0.751643 0.887012 Cr\n0.250000 0.248357 0.112988 Cr\n0.750000 0.998380 0.231283 B\n0.250000 0.863944 0.458836 B\n0.457419 0.717276 0.716741 B\n0.042581 0.717276 0.716741 B\n0.957419 0.282724 0.283259 B\n0.542581 0.282724 0.283259 B\n0.750000 0.136056 0.541164 B\n0.250000 0.001620 0.768717 B\n0.395860 0.854337 0.842790 O\n0.104140 0.854337 0.842790 O\n0.750000 0.933418 0.453738 O\n0.250000 0.919828 0.236029 O\n0.389451 0.709557 0.532109 O\n0.110549 0.709557 0.532109 O\n0.750000 0.788360 0.155178 O\n0.911075 0.582945 0.778245 O\n0.588925 0.582945 0.778245 O\n0.088925 0.417055 0.221755 O\n0.411075 0.417055 0.221755 O\n0.250000 0.211640 0.844822 O\n0.889451 0.290443 0.467891 O\n0.610549 0.290443 0.467891 O\n0.750000 0.080172 0.763971 O\n0.250000 0.066582 0.546262 O\n0.895860 0.145663 0.157210 O\n0.604140 0.145663 0.157210 O\n",
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"formula_full": "Li6 Cr2 B8 O18",
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{
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"created_at": "2022-09-04T14:41:51.985258Z",
"structure_string": "Li12 Ni4 N8\n1.0\n7.338253 -0.106492 0.143402\n-3.380283 6.286765 -0.000000\n-7.915942 -4.256263 5.731503\nLi Ni N\n12 4 8\ndirect\n1.000000 0.500000 0.367542 Li\n0.000000 0.000000 0.882458 Li\n0.000000 0.500000 0.132458 Li\n1.000000 1.000000 0.117542 Li\n0.548288 0.500000 0.524145 Li\n0.451712 0.500000 0.975855 Li\n0.548288 -0.000000 0.274145 Li\n0.451712 0.000000 0.725855 Li\n0.451712 0.951712 0.975855 Li\n0.548288 0.048288 0.524145 Li\n0.451712 0.451712 0.725855 Li\n0.548288 0.548288 0.274145 Li\n0.000000 0.500000 0.604724 Ni\n1.000000 1.000000 0.645276 Ni\n1.000000 0.500000 0.895276 Ni\n0.000000 0.000000 0.354724 Ni\n0.473572 0.736785 0.835207 N\n0.526428 0.263215 0.361635 N\n0.473572 0.236785 0.888365 N\n0.526428 0.763215 0.414793 N\n1.000000 0.263215 0.901580 N\n0.000000 0.736785 0.901580 N\n1.000000 0.763215 0.348420 N\n0.000000 0.236785 0.348420 N\n",
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{
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"created_at": "2022-09-04T14:46:13.627058Z",
"structure_string": "Li12 Se6 O24\n1.0\n5.470643 -6.619105 0.000000\n5.470643 6.619105 0.000000\n-2.538021 0.000000 8.203592\nLi Se O\n12 6 24\ndirect\n0.542199 0.809424 0.424200 Li\n0.457801 0.190576 0.575800 Li\n0.106825 0.682080 0.878010 Li\n0.424200 0.542199 0.809424 Li\n0.809424 0.424200 0.542199 Li\n0.575800 0.457801 0.190576 Li\n0.682080 0.878010 0.106825 Li\n0.878010 0.106825 0.682080 Li\n0.190576 0.575800 0.457801 Li\n0.893175 0.317920 0.121990 Li\n0.317920 0.121990 0.893175 Li\n0.121990 0.893175 0.317920 Li\n0.136317 0.247903 0.580290 Se\n0.863683 0.752097 0.419710 Se\n0.752097 0.419710 0.863683 Se\n0.419710 0.863683 0.752097 Se\n0.247903 0.580290 0.136317 Se\n0.580290 0.136317 0.247903 Se\n0.390853 0.753750 0.560644 O\n0.560644 0.390853 0.753750 O\n0.128784 0.450609 0.213770 O\n0.175509 0.748505 0.142751 O\n0.609147 0.246250 0.439356 O\n0.939964 0.245596 0.515199 O\n0.753750 0.560644 0.390853 O\n0.450609 0.213770 0.128784 O\n0.251495 0.857249 0.824491 O\n0.245596 0.515199 0.939964 O\n0.549391 0.786230 0.871216 O\n0.857249 0.824491 0.251495 O\n0.439356 0.609147 0.246250 O\n0.246250 0.439356 0.609147 O\n0.484801 0.060036 0.754404 O\n0.213770 0.128784 0.450609 O\n0.786230 0.871216 0.549391 O\n0.515199 0.939964 0.245596 O\n0.060036 0.754404 0.484801 O\n0.754404 0.484801 0.060036 O\n0.824491 0.251495 0.857249 O\n0.871216 0.549391 0.786230 O\n0.142751 0.175509 0.748505 O\n0.748505 0.142751 0.175509 O\n",
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{
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"structure_string": "Na2 La1 Cu1 Cl6\n1.0\n0.000000 5.260472 5.260472\n5.260472 0.000000 5.260472\n5.260472 5.260472 0.000000\nNa La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.738485 0.261515 0.261515 Cl\n0.261515 0.261515 0.738485 Cl\n0.261515 0.738485 0.738485 Cl\n0.261515 0.738485 0.261515 Cl\n0.738485 0.261515 0.738485 Cl\n0.738485 0.738485 0.261515 Cl\n",
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{
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{
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"structure_string": "Cs1 Mg6 Sb1\n1.0\n3.418211 -8.673836 0.000000\n3.418211 8.673836 0.000000\n0.000000 0.000000 4.263710\nCs Mg Sb\n1 6 1\ndirect\n0.719087 0.280913 0.500000 Cs\n0.204546 0.365067 0.500000 Mg\n0.634933 0.795454 0.500000 Mg\n0.139018 0.860982 0.500000 Mg\n0.305588 0.207134 0.000000 Mg\n0.792866 0.694412 0.000000 Mg\n0.301604 0.698396 0.000000 Mg\n0.902256 0.097744 0.000000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Sb"
],
"chemical_system": "Cs-Mg-Sb",
"density": 2.630382813739735,
"density_atomic": 0.031641878552877915,
"volume": 252.82948945748916,
"volume_molar": 19.0321846723992,
"formula_full": "Cs1 Mg6 Sb1",
"formula_reduced": "CsMg6Sb",
"formula_anonymous": "ABC6",
"energy": -14.03338672,
"energy_per_atom": -1.75417334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.84138672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.158000Z",
"spacegroup": 38
},
{
"id": "mp-1220928",
"created_at": "2022-09-04T14:47:04.557926Z",
"structure_string": "Rb4 Mo12 H4 Cl28 O2\n1.0\n8.286399 10.417291 0.000000\n-8.286399 10.417291 0.000000\n0.000000 4.446414 9.221384\nRb Mo H Cl O\n4 12 4 28 2\ndirect\n0.552408 0.446452 0.752317 Rb\n0.446452 0.552408 0.252317 Rb\n0.043616 0.957454 0.026013 Rb\n0.957454 0.043616 0.526013 Rb\n0.525323 0.083484 0.657191 Mo\n0.083484 0.525323 0.157191 Mo\n0.472173 0.830263 0.700071 Mo\n0.830263 0.472173 0.200071 Mo\n0.531660 0.162928 0.295554 Mo\n0.162928 0.531660 0.795554 Mo\n0.311152 0.058822 0.565067 Mo\n0.058822 0.311152 0.065067 Mo\n0.689111 0.935546 0.434097 Mo\n0.935546 0.689111 0.934097 Mo\n0.475466 0.911804 0.340962 Mo\n0.911804 0.475466 0.840962 Mo\n0.173861 0.745602 0.245234 H\n0.745602 0.173861 0.745234 H\n0.250417 0.832276 0.200051 H\n0.832276 0.250417 0.700051 H\n0.464687 0.658999 0.893048 Cl\n0.658999 0.464687 0.393048 Cl\n0.370530 0.217041 0.591459 Cl\n0.217041 0.370530 0.091459 Cl\n0.293202 0.887234 0.524958 Cl\n0.887234 0.293202 0.024958 Cl\n0.885356 0.898157 0.365124 Cl\n0.898157 0.885356 0.865124 Cl\n0.653454 0.182973 0.426987 Cl\n0.182973 0.653454 0.926987 Cl\n0.447499 0.821328 0.190143 Cl\n0.821328 0.447499 0.690143 Cl\n0.400610 0.098768 0.221009 Cl\n0.098768 0.400610 0.721009 Cl\n0.555090 0.171621 0.810072 Cl\n0.171621 0.555090 0.310072 Cl\n0.557603 0.743402 0.495557 Cl\n0.743402 0.557603 0.995557 Cl\n0.674209 0.931293 0.690229 Cl\n0.931293 0.674209 0.190229 Cl\n0.542593 0.339975 0.113578 Cl\n0.339975 0.542593 0.613578 Cl\n0.392204 0.962525 0.850031 Cl\n0.962525 0.392204 0.350031 Cl\n0.662754 0.955755 0.191834 Cl\n0.955755 0.662754 0.691834 Cl\n0.118050 0.105293 0.668130 Cl\n0.105293 0.118050 0.168130 Cl\n0.180777 0.822203 0.197485 O\n0.822203 0.180777 0.697485 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O-Rb",
"density": 2.6304153014758835,
"density_atomic": 0.031406769264791926,
"volume": 1592.0134789556892,
"volume_molar": 19.174658524176916,
"formula_full": "Rb4 Mo12 H4 Cl28 O2",
"formula_reduced": "Rb2Mo6H2Cl14O",
"formula_anonymous": "AB2C2D6E14",
"energy": -258.87978042000003,
"energy_per_atom": -5.177595608400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.17378042,
"band_gap": 1.5570000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0063207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.277000Z",
"spacegroup": 9
},
{
"id": "mp-1185688",
"created_at": "2022-09-04T14:39:11.651139Z",
"structure_string": "Mg16 Al12 Os1\n1.0\n7.666378 -4.426185 3.129786\n-0.138607 8.452246 2.903441\n-7.389164 -4.106085 2.903441\nMg Al Os\n16 12 1\ndirect\n0.005100 0.358752 0.000000 Mg\n0.318942 0.590874 0.000000 Mg\n0.562591 0.247708 0.000000 Mg\n0.984416 0.999999 0.000000 Mg\n0.562591 0.000000 0.247708 Mg\n0.680815 0.671105 0.272640 Mg\n0.009711 0.601535 0.328895 Mg\n0.005101 0.000000 0.358752 Mg\n0.408176 0.727360 0.398465 Mg\n0.728069 0.409127 0.409126 Mg\n0.318943 0.000000 0.590873 Mg\n0.009711 0.328895 0.601535 Mg\n0.646348 0.641247 0.641247 Mg\n0.680815 0.272640 0.671104 Mg\n0.408176 0.398465 0.727360 Mg\n0.314883 0.752291 0.752291 Mg\n0.811040 0.608002 0.000000 Al\n0.654030 0.806315 0.000001 Al\n0.184048 0.817800 0.178989 Al\n0.366248 0.361189 0.182199 Al\n0.847714 0.193685 0.193684 Al\n0.366248 0.182199 0.361189 Al\n0.203038 0.392000 0.391999 Al\n0.811040 0.000000 0.608001 Al\n0.005059 0.821011 0.638811 Al\n0.654030 0.000000 0.806315 Al\n0.184048 0.178989 0.817800 Al\n0.005059 0.638811 0.821011 Al\n0.264014 0.000000 0.000000 Os\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Os"
],
"chemical_system": "Al-Mg-Os",
"density": 2.6304819031813804,
"density_atomic": 0.05088035291432599,
"volume": 569.9646000653956,
"volume_molar": 11.835886378658339,
"formula_full": "Mg16 Al12 Os1",
"formula_reduced": "Mg16Al12Os",
"formula_anonymous": "AB12C16",
"energy": -82.14400498,
"energy_per_atom": -2.832551895862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.14400498,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0018504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.526000Z",
"spacegroup": 160
}
]
}