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{
"id": "mp-568443",
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"structure_string": "Al4 V2 Cl16\n1.0\n4.075919 8.877933 0.000000\n-4.075919 8.877933 0.000000\n0.000000 7.294415 9.145336\nAl V Cl\n4 2 16\ndirect\n0.326871 0.841623 0.469739 Al\n0.158377 0.673129 0.030261 Al\n0.673129 0.158377 0.530261 Al\n0.841623 0.326871 0.969739 Al\n0.002102 0.997898 0.750000 V\n0.997898 0.002102 0.250000 V\n0.615924 0.692374 0.449243 Cl\n0.384076 0.307626 0.550757 Cl\n0.875632 0.829353 0.011616 Cl\n0.281216 0.842611 0.822483 Cl\n0.124368 0.170647 0.988384 Cl\n0.157389 0.718784 0.677517 Cl\n0.692374 0.615924 0.949243 Cl\n0.718784 0.157390 0.177517 Cl\n0.143096 0.695414 0.213715 Cl\n0.829353 0.875632 0.511616 Cl\n0.856904 0.304586 0.786285 Cl\n0.842610 0.281216 0.322483 Cl\n0.170647 0.124368 0.488384 Cl\n0.304586 0.856904 0.286285 Cl\n0.307626 0.384076 0.050757 Cl\n0.695414 0.143096 0.713715 Cl\n",
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{
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"structure_string": "Ni2 P2 H32 N2 O20\n1.0\n6.083178 0.000000 0.000000\n0.000000 6.970032 0.000000\n0.000000 0.000000 11.241466\nNi P H N O\n2 2 32 2 20\ndirect\n0.627661 0.000000 0.372305 Ni\n0.372339 0.500000 0.872305 Ni\n0.002965 0.000000 0.000609 P\n0.997035 0.500000 0.500609 P\n0.281706 0.000000 0.203665 H\n0.718294 0.500000 0.703665 H\n0.178207 0.000000 0.336831 H\n0.821793 0.500000 0.836831 H\n0.005302 0.882244 0.490857 H\n0.994698 0.617756 0.990857 H\n0.994698 0.382244 0.990857 H\n0.005302 0.117756 0.490857 H\n0.791522 0.800780 0.180522 H\n0.208478 0.699220 0.680522 H\n0.208478 0.300780 0.680522 H\n0.791522 0.199220 0.180522 H\n0.828664 0.680266 0.301684 H\n0.171336 0.819734 0.801684 H\n0.171336 0.180266 0.801684 H\n0.828664 0.319734 0.301684 H\n0.619738 0.681205 0.514322 H\n0.380262 0.818795 0.014322 H\n0.380262 0.181205 0.014322 H\n0.619738 0.318795 0.514322 H\n0.370940 0.756462 0.502594 H\n0.629060 0.743538 0.002594 H\n0.629060 0.256462 0.002594 H\n0.370940 0.243538 0.502594 H\n0.778666 0.000000 0.780798 H\n0.221334 0.500000 0.280798 H\n0.654115 0.000000 0.641568 H\n0.345885 0.500000 0.141568 H\n0.534535 0.879817 0.751405 H\n0.465465 0.620183 0.251405 H\n0.465465 0.379817 0.251405 H\n0.534535 0.120183 0.751405 H\n0.629784 0.000000 0.732320 N\n0.370216 0.500000 0.232320 N\n0.316912 0.000000 0.290874 O\n0.683088 0.500000 0.790874 O\n0.952077 0.000000 0.446958 O\n0.047923 0.500000 0.946958 O\n0.727392 0.775066 0.261955 O\n0.272608 0.724934 0.761955 O\n0.272608 0.275066 0.761955 O\n0.727392 0.224934 0.261955 O\n0.527752 0.797818 0.494516 O\n0.472248 0.702182 0.994516 O\n0.472248 0.297818 0.994516 O\n0.527752 0.202182 0.494516 O\n0.021461 0.000000 0.862264 O\n0.978539 0.500000 0.362264 O\n0.238902 0.000000 0.055680 O\n0.761098 0.500000 0.555680 O\n0.881078 0.816003 0.043368 O\n0.118922 0.683997 0.543368 O\n0.118922 0.316003 0.543368 O\n0.881078 0.183997 0.043368 O\n",
"nsites": 58,
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"elements": [
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"P",
"H",
"N",
"O"
],
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"density_atomic": 0.12168575632002873,
"volume": 476.6375437357047,
"volume_molar": 4.948928241167362,
"formula_full": "Ni2 P2 H32 N2 O20",
"formula_reduced": "NiPH16NO10",
"formula_anonymous": "ABCD10E16",
"energy": -326.00357728,
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"spacegroup": 31
},
{
"id": "mp-975037",
"created_at": "2022-09-04T14:43:53.990225Z",
"structure_string": "Rb3 Ba1\n1.0\n0.000000 5.514430 5.514430\n5.514430 0.000000 5.514430\n5.514430 5.514430 0.000000\nRb Ba\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ba\n",
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"density_atomic": 0.011926914642544487,
"volume": 335.3759224310706,
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"formula_full": "Rb3 Ba1",
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"spacegroup": 225
},
{
"id": "mp-1226454",
"created_at": "2022-09-04T14:46:26.184279Z",
"structure_string": "Co2 Si2 H30 N12 O4 F12\n1.0\n6.632275 0.007914 -1.374029\n0.007001 8.173278 -0.014946\n-0.155515 -0.018533 10.471425\nCo Si H N O F\n2 2 30 12 4 12\ndirect\n0.260359 0.250397 0.283449 Co\n0.739641 0.749603 0.716551 Co\n0.165877 0.251809 0.808776 Si\n0.834123 0.748191 0.191224 Si\n0.352553 0.394708 0.080448 H\n0.646796 0.896052 0.918278 H\n0.647447 0.605292 0.919552 H\n0.353204 0.103948 0.081722 H\n0.219076 0.401105 0.499790 H\n0.777188 0.901667 0.499586 H\n0.780924 0.598895 0.500210 H\n0.222812 0.098333 0.500414 H\n0.192816 0.543891 0.383415 H\n0.804902 0.044554 0.616272 H\n0.807184 0.456109 0.616585 H\n0.195098 0.955446 0.383728 H\n0.004102 0.423824 0.389106 H\n0.993424 0.924961 0.608250 H\n0.995898 0.576176 0.610894 H\n0.006576 0.075039 0.391750 H\n0.490925 0.484752 0.212627 H\n0.508944 0.986600 0.786608 H\n0.509075 0.515247 0.787373 H\n0.491056 0.013400 0.213392 H\n0.247772 0.530842 0.160152 H\n0.752745 0.030719 0.839114 H\n0.752228 0.469158 0.839848 H\n0.247255 0.969281 0.160886 H\n0.000238 0.203243 0.069887 H\n0.999762 0.796757 0.930113 H\n0.936447 0.370848 0.141888 H\n0.063553 0.629152 0.858112 H\n0.883048 0.185132 0.191680 H\n0.116952 0.814868 0.808320 H\n0.350668 0.436876 0.172686 N\n0.648930 0.937663 0.826180 N\n0.649332 0.563124 0.827314 N\n0.351070 0.062337 0.173820 N\n0.988715 0.252427 0.158497 N\n0.011285 0.747573 0.841503 N\n0.158499 0.425346 0.402954 N\n0.839289 0.925916 0.596198 N\n0.841501 0.574654 0.597046 N\n0.160711 0.074084 0.403802 N\n0.527707 0.250484 0.401510 N\n0.472293 0.749516 0.598490 N\n0.680989 0.250209 0.354838 O\n0.319011 0.749791 0.645162 O\n0.536036 0.250497 0.521311 O\n0.463964 0.749503 0.478689 O\n0.927933 0.250816 0.709394 F\n0.072067 0.749184 0.290606 F\n0.243397 0.394918 0.709476 F\n0.761003 0.904453 0.282422 F\n0.756603 0.605082 0.290524 F\n0.238997 0.095547 0.717578 F\n0.089829 0.408441 0.899110 F\n0.916069 0.889685 0.091891 F\n0.910171 0.591559 0.100890 F\n0.083931 0.110315 0.908109 F\n0.398847 0.252311 0.912875 F\n0.601153 0.747689 0.087125 F\n",
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"elements": [
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],
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"formula_full": "Co2 Si2 H30 N12 O4 F12",
"formula_reduced": "CoSiH15N6(OF3)2",
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"energy": -346.51803778,
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"updated_at": "2021-11-28T01:37:41.580000Z",
"spacegroup": 2
},
{
"id": "mp-705854",
"created_at": "2022-09-04T14:40:19.958656Z",
"structure_string": "Ca4 P12 H40 N4 O48\n1.0\n7.097378 0.000000 0.000000\n0.000000 12.765780 0.000000\n0.000000 0.000000 13.129132\nCa P H N O\n4 12 40 4 48\ndirect\n0.153685 0.744727 0.317841 Ca\n0.153685 0.255273 0.682159 Ca\n0.846315 0.755273 0.817841 Ca\n0.846315 0.244727 0.182159 Ca\n0.672136 0.659916 0.347605 P\n0.672136 0.340084 0.652395 P\n0.327864 0.840084 0.847605 P\n0.327864 0.159916 0.152395 P\n0.937554 0.515886 0.672373 P\n0.937554 0.484114 0.327627 P\n0.062446 0.984114 0.172373 P\n0.062446 0.015886 0.827627 P\n0.869441 0.706399 0.545302 P\n0.869441 0.293601 0.454698 P\n0.130559 0.793601 0.045302 P\n0.130559 0.206399 0.954698 P\n0.736002 0.970044 0.941916 H\n0.736002 0.029956 0.058084 H\n0.263998 0.529956 0.441916 H\n0.263998 0.470044 0.558084 H\n0.572764 0.060183 0.969719 H\n0.572764 0.939817 0.030281 H\n0.427236 0.439817 0.469719 H\n0.427236 0.560183 0.530281 H\n0.915115 0.993072 0.561842 H\n0.915115 0.006928 0.438158 H\n0.084885 0.506928 0.061842 H\n0.084885 0.493072 0.938158 H\n0.086615 0.933691 0.490752 H\n0.086615 0.066309 0.509248 H\n0.913385 0.566309 0.990752 H\n0.913385 0.433691 0.009248 H\n0.556793 0.595126 0.964025 H\n0.556793 0.404874 0.035975 H\n0.443207 0.904874 0.464025 H\n0.443207 0.095126 0.535975 H\n0.646498 0.696222 0.008695 H\n0.646498 0.303778 0.991305 H\n0.353502 0.803778 0.508695 H\n0.353502 0.196222 0.491305 H\n0.306293 0.268712 0.338016 H\n0.306293 0.731288 0.661984 H\n0.693707 0.231288 0.838016 H\n0.693707 0.768712 0.161984 H\n0.516451 0.732764 0.625885 H\n0.516451 0.267236 0.374115 H\n0.483549 0.767236 0.125885 H\n0.483549 0.232764 0.874115 H\n0.411604 0.569681 0.843747 H\n0.411604 0.430319 0.156253 H\n0.588396 0.930319 0.343747 H\n0.588396 0.069681 0.656253 H\n0.206324 0.447467 0.192679 H\n0.206324 0.552533 0.807321 H\n0.793676 0.052533 0.692679 H\n0.793676 0.947467 0.307321 H\n0.348674 0.500000 0.500000 N\n0.651326 0.000000 0.000000 N\n0.995868 0.500000 0.000000 N\n0.004132 0.000000 0.500000 N\n0.465976 0.331442 0.671654 O\n0.465976 0.668558 0.328346 O\n0.534024 0.168558 0.171654 O\n0.534024 0.831442 0.828346 O\n0.809145 0.274084 0.712086 O\n0.809145 0.725916 0.287914 O\n0.190855 0.225916 0.212086 O\n0.190855 0.774084 0.787914 O\n0.729015 0.535763 0.336166 O\n0.729015 0.464237 0.663834 O\n0.270985 0.964237 0.836166 O\n0.270985 0.035763 0.163834 O\n0.302109 0.824793 0.970050 O\n0.302109 0.175207 0.029950 O\n0.697891 0.675207 0.470050 O\n0.697891 0.324793 0.529950 O\n0.087636 0.565274 0.345257 O\n0.087636 0.434726 0.654743 O\n0.912364 0.934726 0.845257 O\n0.912364 0.065274 0.154743 O\n0.057250 0.920006 0.268318 O\n0.057250 0.079994 0.731682 O\n0.942750 0.579994 0.768318 O\n0.942750 0.420006 0.231682 O\n0.951742 0.591282 0.573864 O\n0.951742 0.408718 0.426136 O\n0.048258 0.908718 0.073864 O\n0.048258 0.091282 0.926136 O\n0.780494 0.753910 0.638560 O\n0.780494 0.246090 0.361440 O\n0.219506 0.746090 0.138560 O\n0.219506 0.253910 0.861440 O\n0.017698 0.763405 0.486846 O\n0.017698 0.236595 0.513154 O\n0.982302 0.736595 0.986846 O\n0.982302 0.263405 0.013154 O\n0.659626 0.356671 0.048244 O\n0.659626 0.643329 0.951756 O\n0.340374 0.143329 0.548244 O\n0.340374 0.856671 0.451756 O\n0.612664 0.783968 0.102789 O\n0.612664 0.216032 0.897211 O\n0.387336 0.716032 0.602789 O\n0.387336 0.283968 0.397211 O\n0.699015 0.026169 0.644420 O\n0.699015 0.973831 0.355580 O\n0.300985 0.473831 0.144420 O\n0.300985 0.526169 0.855580 O\n",
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"elements": [
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"volume": 1189.5461793237528,
"volume_molar": 6.632976418896149,
"formula_full": "Ca4 P12 H40 N4 O48",
"formula_reduced": "CaP3H10NO12",
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"energy": -683.89550215,
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"spacegroup": 18
},
{
"id": "mp-1179975",
"created_at": "2022-09-04T14:45:27.569063Z",
"structure_string": "Na4 H8 Br4 O20\n1.0\n2.959927 8.737817 0.000000\n-2.959927 8.737817 0.000000\n0.000000 2.070659 12.181528\nNa H Br O\n4 8 4 20\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.395125 0.604875 0.250000 Na\n0.604875 0.395125 0.750000 Na\n0.488172 0.655874 0.917629 H\n0.344126 0.511828 0.582371 H\n0.511828 0.344126 0.082371 H\n0.655874 0.488172 0.417629 H\n0.064352 0.190269 0.045850 H\n0.809731 0.935648 0.454150 H\n0.935648 0.809731 0.954150 H\n0.190269 0.064352 0.545850 H\n0.824519 0.965011 0.203446 Br\n0.034989 0.175481 0.296554 Br\n0.175481 0.034989 0.796554 Br\n0.965011 0.824519 0.703446 Br\n0.781943 0.874261 0.415986 O\n0.125739 0.218057 0.084014 O\n0.218057 0.125739 0.584014 O\n0.874261 0.781943 0.915986 O\n0.727767 0.907972 0.142496 O\n0.092028 0.272233 0.357504 O\n0.272233 0.092028 0.857504 O\n0.907972 0.727767 0.642496 O\n0.077270 0.827007 0.135329 O\n0.172993 0.922730 0.364671 O\n0.922730 0.172993 0.864671 O\n0.827007 0.077270 0.635329 O\n0.612486 0.300948 0.134044 O\n0.699052 0.387514 0.365956 O\n0.387514 0.699052 0.865956 O\n0.300948 0.612486 0.634044 O\n0.292877 0.005933 0.159167 O\n0.994067 0.707123 0.340833 O\n0.707123 0.994067 0.840833 O\n0.005933 0.292877 0.659167 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Br-H-Na-O",
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"volume": 630.109037436189,
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"formula_full": "Na4 H8 Br4 O20",
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"energy": -167.14308207000002,
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.55481005,
"band_gap": 3.8877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.885000Z",
"spacegroup": 62
}
]
}