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{
"id": "mp-1204473",
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"structure_string": "Li12 V20 H64 O88\n1.0\n0.000000 0.000000 -9.394305\n-0.000000 -10.502420 0.000000\n-17.855849 0.000000 0.000000\nLi V H O\n12 20 64 88\ndirect\n-0.000000 0.597002 0.766059 Li\n-0.000000 0.402998 0.233941 Li\n0.500000 0.902998 0.266059 Li\n0.500000 0.097002 0.733941 Li\n-0.000000 0.278900 0.696466 Li\n-0.000000 0.721100 0.303534 Li\n0.500000 0.221100 0.196466 Li\n0.500000 0.778900 0.803534 Li\n-0.000000 0.105289 0.564527 Li\n-0.000000 0.894711 0.435473 Li\n0.500000 0.394711 0.064527 Li\n0.500000 0.605289 0.935473 Li\n0.834005 0.161910 0.853392 V\n0.834005 0.838090 0.146608 V\n0.665995 0.338090 0.353392 V\n0.665995 0.661910 0.646608 V\n0.165995 0.838090 0.146608 V\n0.165995 0.161910 0.853392 V\n0.334005 0.661910 0.646608 V\n0.334005 0.338090 0.353392 V\n-0.000000 0.901684 0.858029 V\n-0.000000 0.098316 0.141971 V\n0.500000 0.598316 0.358029 V\n0.500000 0.401684 0.641971 V\n0.824236 0.000000 0.000000 V\n0.675764 0.500000 0.500000 V\n0.175764 0.000000 -0.000000 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"nelements": 4,
"elements": [
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"V",
"H",
"O"
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"chemical_system": "H-Li-O-V",
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"formula_full": "Li12 V20 H64 O88",
"formula_reduced": "Li3V5(H8O11)2",
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"updated_at": "2021-11-28T01:36:12.397000Z",
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},
{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 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"formula_full": "Ca32 Sn40 S112",
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{
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C\n0.466202 0.397727 0.307547 C\n0.084377 0.048028 0.341208 N\n0.584377 0.951972 0.158792 N\n0.915623 0.451972 0.841208 N\n0.415623 0.548028 0.658792 N\n0.915623 0.951972 0.658792 N\n0.415623 0.048028 0.841208 N\n0.084377 0.548028 0.158792 N\n0.584377 0.451972 0.341208 N\n0.240917 0.689408 0.450144 O\n0.740917 0.310592 0.049856 O\n0.759083 0.810592 0.950144 O\n0.259083 0.189408 0.549856 O\n0.759083 0.310592 0.549856 O\n0.259083 0.689408 0.950144 O\n0.240917 0.189408 0.049856 O\n0.740917 0.810592 0.450144 O\n0.937865 0.412223 0.471328 F\n0.437865 0.587777 0.028672 F\n0.062135 0.087777 0.971328 F\n0.562135 0.912223 0.528672 F\n0.062135 0.587777 0.528672 F\n0.562135 0.412223 0.971328 F\n0.937865 0.912223 0.028672 F\n0.437865 0.087777 0.471328 F\n0.222062 0.594514 0.340697 F\n0.722062 0.405486 0.159303 F\n0.777938 0.905486 0.840697 F\n0.277938 0.094514 0.659303 F\n0.777938 0.405486 0.659303 F\n0.277938 0.594514 0.840697 F\n0.222062 0.094514 0.159303 F\n0.722062 0.905486 0.340697 F\n0.960557 0.672359 0.391716 F\n0.460557 0.327641 0.108284 F\n0.039443 0.827641 0.891716 F\n0.539443 0.172359 0.608284 F\n0.039443 0.327641 0.608284 F\n0.539443 0.672359 0.891716 F\n0.960557 0.172359 0.108284 F\n0.460557 0.827641 0.391716 F\n0.247613 0.421890 0.455357 F\n0.747613 0.578110 0.044643 F\n0.752387 0.078110 0.955357 F\n0.252387 0.921890 0.544643 F\n0.752387 0.578110 0.544643 F\n0.252387 0.421890 0.955357 F\n0.247613 0.921890 0.044643 F\n0.747613 0.078110 0.455357 F\n0.034515 0.402459 0.344242 F\n0.534515 0.597541 0.155758 F\n0.965485 0.097541 0.844242 F\n0.465485 0.902459 0.655758 F\n0.965485 0.597541 0.655758 F\n0.465485 0.402459 0.844242 F\n0.034515 0.902459 0.155758 F\n0.534515 0.097541 0.344242 F\n",
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"elements": [
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],
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"density": 1.8886304012548025,
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"updated_at": "2021-11-28T01:34:53.595000Z",
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},
{
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"structure_string": "H112 Pt8 Br20 N36 O8\n1.0\n14.954870 0.000000 0.000000\n0.000000 11.060801 0.000000\n0.000000 4.198416 12.077011\nH Pt Br N O\n112 8 20 36 8\ndirect\n0.368122 0.073902 0.005655 H\n0.900114 0.057948 0.075674 H\n0.434465 0.179641 0.032488 H\n0.056802 0.054843 0.329439 H\n0.215092 0.063845 0.340053 H\n0.322644 0.197848 0.034292 H\n0.786449 0.094626 0.305566 H\n0.608872 0.044672 0.460292 H\n0.793620 0.162619 0.179658 H\n0.026552 0.168067 0.213367 H\n0.243230 0.175951 0.223465 H\n0.131878 0.073902 0.505655 H\n0.975187 0.153760 0.334132 H\n0.599886 0.057948 0.575674 H\n0.288763 0.173378 0.344719 H\n0.659667 0.248065 0.195127 H\n0.550144 0.267760 0.185888 H\n0.065535 0.179641 0.532488 H\n0.443198 0.054843 0.829439 H\n0.617035 0.368823 0.089939 H\n0.284908 0.063845 0.840053 H\n0.177356 0.197848 0.534292 H\n0.713551 0.094626 0.805566 H\n0.891128 0.044672 0.960292 H\n0.686787 0.240228 0.418540 H\n0.760325 0.301976 0.315583 H\n0.477049 0.285982 0.329469 H\n0.706380 0.162619 0.679658 H\n0.070522 0.400896 0.121160 H\n0.536580 0.278449 0.439101 H\n0.473448 0.168067 0.713367 H\n0.182727 0.410880 0.121682 H\n0.256770 0.175951 0.723465 H\n0.524813 0.153760 0.834132 H\n0.211237 0.173378 0.844719 H\n0.747342 0.372666 0.409037 H\n0.972624 0.404349 0.300881 H\n0.840333 0.248065 0.695127 H\n0.949856 0.267760 0.685888 H\n0.468141 0.403901 0.384029 H\n0.270268 0.431411 0.306116 H\n0.023744 0.418082 0.413156 H\n0.210686 0.433292 0.416576 H\n0.882965 0.368823 0.589939 H\n0.710686 0.566708 0.083424 H\n0.813213 0.240228 0.918540 H\n0.739675 0.301976 0.815583 H\n0.022951 0.285982 0.829469 H\n0.523744 0.581918 0.086844 H\n0.770268 0.568589 0.193884 H\n0.968141 0.596099 0.115971 H\n0.429478 0.400896 0.621160 H\n0.963420 0.278449 0.939101 H\n0.317273 0.410880 0.621682 H\n0.472624 0.595651 0.199119 H\n0.247342 0.627334 0.090963 H\n0.752658 0.372666 0.909037 H\n0.527376 0.404349 0.800881 H\n0.682727 0.589120 0.378318 H\n0.036580 0.721551 0.060899 H\n0.570522 0.599104 0.378840 H\n0.031859 0.403901 0.884029 H\n0.229732 0.431411 0.806116 H\n0.476256 0.418082 0.913156 H\n0.977049 0.714018 0.170531 H\n0.260325 0.698024 0.184417 H\n0.186787 0.759772 0.081460 H\n0.289314 0.433292 0.916576 H\n0.117035 0.631177 0.410061 H\n0.789314 0.566708 0.583424 H\n0.976256 0.581918 0.586844 H\n0.729732 0.568589 0.693884 H\n0.531859 0.596099 0.615971 H\n0.050144 0.732240 0.314112 H\n0.159667 0.751935 0.304873 H\n0.027376 0.595651 0.699119 H\n0.252658 0.627334 0.590963 H\n0.788763 0.826622 0.155281 H\n0.475187 0.846240 0.165868 H\n0.743230 0.824049 0.276535 H\n0.817273 0.589120 0.878318 H\n0.526552 0.831933 0.286633 H\n0.463420 0.721551 0.560899 H\n0.929478 0.599104 0.878840 H\n0.293620 0.837381 0.320342 H\n0.522951 0.714018 0.670531 H\n0.239675 0.698024 0.684417 H\n0.313213 0.759772 0.581460 H\n0.108872 0.955328 0.039708 H\n0.286449 0.905374 0.194434 H\n0.822644 0.802152 0.465708 H\n0.715092 0.936155 0.159947 H\n0.382965 0.631177 0.910061 H\n0.556802 0.945157 0.170561 H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
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"elements": [
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"Br",
"N",
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],
"chemical_system": "Br-H-N-O-Pt",
"density": 3.2450143087104166,
"density_atomic": 0.09210625834290882,
"volume": 1997.6927009126084,
"volume_molar": 6.538253608761038,
"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
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"updated_at": "2021-11-28T01:34:29.050000Z",
"spacegroup": 14
},
{
"id": "mp-1205023",
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{
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"elements": [
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],
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"formula_full": "Ga4 Si16 H120 C40 Cl4",
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"updated_at": "2021-11-28T01:34:31.037000Z",
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}
]
}