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{
"id": "mp-1032873",
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{
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"formula_full": "Ba8 Hf2 O12",
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"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 167
},
{
"id": "mp-568774",
"created_at": "2022-09-04T14:46:58.398282Z",
"structure_string": "Ca72 Sn46\n1.0\n12.594667 0.000000 0.000000\n0.000000 12.594667 0.000000\n0.000000 0.000000 23.107637\nCa Sn\n72 46\ndirect\n0.417499 0.283288 0.500000 Ca\n0.000000 0.500000 0.279516 Ca\n0.582501 0.716712 0.500000 Ca\n0.211100 0.943576 0.092008 Ca\n0.286495 0.413204 0.630979 Ca\n0.213505 0.913204 0.369021 Ca\n0.211799 0.076761 0.238191 Ca\n0.500000 0.000000 0.279516 Ca\n0.076761 0.788201 0.238191 Ca\n0.788899 0.056424 0.907992 Ca\n0.286495 0.413204 0.369021 Ca\n0.413204 0.713505 0.630979 Ca\n0.213505 0.913204 0.630979 Ca\n0.576761 0.711799 0.238191 Ca\n0.288899 0.443576 0.092008 Ca\n0.788201 0.923239 0.238191 Ca\n0.786495 0.086796 0.369021 Ca\n0.216712 0.082501 0.500000 Ca\n0.943576 0.788899 0.092008 Ca\n0.500000 0.000000 0.720484 Ca\n0.923239 0.211799 0.761809 Ca\n0.786495 0.086796 0.630979 Ca\n0.556424 0.288899 0.907992 Ca\n0.943576 0.788899 0.907992 Ca\n0.443576 0.711101 0.907992 Ca\n0.288201 0.576761 0.238191 Ca\n0.716712 0.417499 0.500000 Ca\n0.288201 0.576761 0.761809 Ca\n0.788899 0.056424 0.092008 Ca\n0.211100 0.943576 0.907992 Ca\n0.000000 0.500000 0.720484 Ca\n0.713505 0.586796 0.630979 Ca\n0.056424 0.211100 0.092008 Ca\n0.783288 0.917499 0.500000 Ca\n0.586796 0.286495 0.630979 Ca\n0.576761 0.711799 0.761809 Ca\n0.913204 0.786495 0.630979 Ca\n0.423239 0.288201 0.761809 Ca\n0.713505 0.586796 0.369021 Ca\n0.000000 0.500000 0.872813 Ca\n0.500000 0.000000 0.428316 Ca\n0.283288 0.582501 0.500000 Ca\n0.000000 0.500000 0.127187 Ca\n0.076761 0.788201 0.761809 Ca\n0.056424 0.211100 0.907992 Ca\n0.917499 0.216712 0.500000 Ca\n0.000000 0.500000 0.571684 Ca\n0.086796 0.213505 0.630979 Ca\n0.586796 0.286495 0.369021 Ca\n0.211799 0.076761 0.761809 Ca\n0.711101 0.556424 0.092008 Ca\n0.500000 0.000000 0.872813 Ca\n0.835136 0.335136 0.000000 Ca\n0.000000 0.500000 0.428316 Ca\n0.500000 0.000000 0.571684 Ca\n0.923239 0.211799 0.238191 Ca\n0.788201 0.923239 0.761809 Ca\n0.664864 0.835136 0.000000 Ca\n0.082501 0.783288 0.500000 Ca\n0.443576 0.711101 0.092008 Ca\n0.413204 0.713505 0.369021 Ca\n0.556424 0.288899 0.092008 Ca\n0.913204 0.786495 0.369021 Ca\n0.086796 0.213505 0.369021 Ca\n0.335136 0.164864 0.000000 Ca\n0.164864 0.664864 0.000000 Ca\n0.711799 0.423239 0.761809 Ca\n0.711799 0.423239 0.238191 Ca\n0.500000 0.000000 0.127187 Ca\n0.423239 0.288201 0.238191 Ca\n0.288899 0.443576 0.907992 Ca\n0.711101 0.556424 0.907992 Ca\n0.162703 0.337297 0.215511 Sn\n0.837297 0.662703 0.784489 Sn\n0.162703 0.337297 0.784489 Sn\n0.196419 0.696419 0.130294 Sn\n0.000000 0.000000 0.835654 Sn\n0.342575 0.842575 0.500000 Sn\n0.653040 0.846960 0.360906 Sn\n0.837297 0.662703 0.215511 Sn\n0.653040 0.846960 0.639094 Sn\n0.846960 0.346960 0.639094 Sn\n0.303581 0.196419 0.130294 Sn\n0.000000 0.000000 0.566136 Sn\n0.662703 0.162703 0.215511 Sn\n0.662703 0.162703 0.784489 Sn\n0.153040 0.653040 0.360906 Sn\n0.803581 0.303581 0.869706 Sn\n0.346960 0.153040 0.639094 Sn\n0.346960 0.153040 0.360906 Sn\n0.842575 0.657425 0.500000 Sn\n0.696419 0.803581 0.130294 Sn\n0.087587 0.412413 0.000000 Sn\n0.657425 0.157425 0.500000 Sn\n0.303581 0.196419 0.869706 Sn\n0.196419 0.696419 0.869706 Sn\n0.500000 0.500000 0.698709 Sn\n0.000000 0.000000 0.301291 Sn\n0.912413 0.587587 0.000000 Sn\n0.500000 0.500000 0.301291 Sn\n0.500000 0.500000 0.835654 Sn\n0.587587 0.087587 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.157425 0.342575 0.500000 Sn\n0.412413 0.912413 0.000000 Sn\n0.000000 0.000000 0.698709 Sn\n0.337297 0.837297 0.215511 Sn\n0.803581 0.303581 0.130294 Sn\n0.337297 0.837297 0.784489 Sn\n0.696419 0.803581 0.869706 Sn\n0.000000 0.000000 0.433864 Sn\n0.153040 0.653040 0.639094 Sn\n0.000000 0.000000 0.164346 Sn\n0.500000 0.500000 0.566136 Sn\n0.500000 0.500000 0.164346 Sn\n0.500000 0.500000 0.433864 Sn\n0.846960 0.346960 0.360906 Sn\n",
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"elements": [
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"density": 3.781054387292125,
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"volume": 3665.463635013089,
"volume_molar": 18.706727085347534,
"formula_full": "Ca72 Sn46",
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"energy": -405.95830678,
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"updated_at": "2021-11-28T01:37:46.067000Z",
"spacegroup": 127
},
{
"id": "mp-708964",
"created_at": "2022-09-04T14:46:58.171070Z",
"structure_string": "Al8 P8 H32 C8 N4 O32 F4\n1.0\n12.890899 0.000000 0.000000\n0.000000 8.689558 0.000000\n0.000000 3.722207 8.788170\nAl P H C N O F\n8 8 32 8 4 32 4\ndirect\n0.598425 0.090508 0.434812 Al\n0.098425 0.409492 0.565188 Al\n0.401575 0.909492 0.565188 Al\n0.901575 0.590508 0.434812 Al\n0.882653 0.319252 0.128279 Al\n0.382653 0.180748 0.871721 Al\n0.117347 0.680748 0.871721 Al\n0.617347 0.819252 0.128279 Al\n0.450453 0.018875 0.217100 P\n0.950453 0.481125 0.782900 P\n0.549547 0.981125 0.782900 P\n0.049547 0.518875 0.217100 P\n0.712561 0.454767 0.293616 P\n0.212561 0.045233 0.706384 P\n0.287439 0.545233 0.706384 P\n0.787439 0.954767 0.293616 P\n0.258219 0.410296 0.309438 H\n0.758219 0.089704 0.690562 H\n0.741781 0.589704 0.690562 H\n0.241781 0.910296 0.309438 H\n0.356901 0.272792 0.336988 H\n0.856901 0.227208 0.663012 H\n0.643099 0.727208 0.663012 H\n0.143099 0.772792 0.336988 H\n0.357755 0.591985 0.372690 H\n0.857755 0.908015 0.627310 H\n0.642245 0.408015 0.627310 H\n0.142245 0.091985 0.372690 H\n0.311526 0.437656 0.059708 H\n0.811526 0.062344 0.940292 H\n0.688474 0.562344 0.940292 H\n0.188474 0.937656 0.059708 H\n0.474407 0.510512 0.325094 H\n0.974407 0.989488 0.674906 H\n0.525593 0.489488 0.674906 H\n0.025593 0.010512 0.325094 H\n0.365558 0.610836 0.092288 H\n0.865558 0.889164 0.907712 H\n0.634442 0.389164 0.907712 H\n0.134442 0.110836 0.092288 H\n0.406814 0.391925 0.496484 H\n0.906814 0.108075 0.503516 H\n0.593186 0.608075 0.503516 H\n0.093186 0.891925 0.496484 H\n0.444322 0.432128 0.117035 H\n0.944322 0.067872 0.882965 H\n0.555678 0.567872 0.882965 H\n0.055678 0.932128 0.117035 H\n0.365962 0.474770 0.128142 C\n0.865962 0.025230 0.871858 C\n0.634038 0.525230 0.871858 C\n0.134038 0.974770 0.128142 C\n0.398211 0.479319 0.378667 C\n0.898211 0.020681 0.621333 C\n0.601789 0.520681 0.621333 C\n0.101789 0.979319 0.378667 C\n0.338029 0.398509 0.292521 N\n0.838029 0.101491 0.707479 N\n0.661971 0.601491 0.707479 N\n0.161971 0.898509 0.292521 N\n0.644159 0.304040 0.380044 O\n0.144159 0.195960 0.619956 O\n0.355841 0.695960 0.619956 O\n0.855841 0.804040 0.380044 O\n0.780236 0.496936 0.405684 O\n0.280236 0.003064 0.594316 O\n0.219764 0.503064 0.594316 O\n0.719764 0.996936 0.405684 O\n0.779460 0.424097 0.171987 O\n0.279460 0.075903 0.828013 O\n0.220540 0.575903 0.828013 O\n0.720540 0.924097 0.171987 O\n0.536950 0.127348 0.242471 O\n0.036950 0.372652 0.757529 O\n0.463050 0.872652 0.757529 O\n0.963050 0.627348 0.242471 O\n0.370083 0.961172 0.349337 O\n0.870083 0.538828 0.650663 O\n0.629917 0.038828 0.650663 O\n0.129917 0.461172 0.349337 O\n0.388030 0.120041 0.070588 O\n0.888030 0.379959 0.929412 O\n0.611970 0.879959 0.929412 O\n0.111970 0.620041 0.070588 O\n0.497986 0.864095 0.195482 O\n0.997986 0.635905 0.804518 O\n0.502014 0.135905 0.804518 O\n0.002014 0.364095 0.195482 O\n0.638866 0.602745 0.205545 O\n0.138866 0.897255 0.794455 O\n0.361134 0.397255 0.794455 O\n0.861134 0.102745 0.205545 O\n0.462348 0.130408 0.490421 F\n0.962348 0.369592 0.509579 F\n0.537652 0.869592 0.509579 F\n0.037652 0.630408 0.490421 F\n",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:46:54.975631Z",
"structure_string": "Mg1 In2 Te4\n1.0\n-3.186829 3.186829 6.366438\n3.186829 -3.186829 6.366438\n3.186829 3.186829 -6.366438\nMg In Te\n1 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.387038 0.842068 0.000039 Te\n0.842029 0.386999 0.999961 Te\n0.613001 0.612962 0.455030 Te\n0.157932 0.157971 0.544970 Te\n",
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"formula_full": "Mg1 In2 Te4",
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{
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"chemical_system": "Mo-O-P",
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"density_atomic": 0.060928915130718436,
"volume": 919.1038422374038,
"volume_molar": 9.88387984109014,
"formula_full": "Mo8 P8 O40",
"formula_reduced": "MoPO5",
"formula_anonymous": "ABC5",
"energy": -452.73369312,
"energy_per_atom": -8.084530234285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.63769312,
"band_gap": 1.1584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1194817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.051000Z",
"spacegroup": 33
}
]
}