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{
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{
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{
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"structure_string": "Si16 O32\n1.0\n9.905082 0.000000 0.000000\n0.000000 9.905082 0.000000\n0.000000 0.000000 8.477564\nSi O\n16 32\ndirect\n0.620831 0.670431 0.312707 Si\n0.829569 0.879169 0.187293 Si\n0.120831 0.829569 0.312707 Si\n0.379169 0.329569 0.312707 Si\n0.170431 0.120831 0.187293 Si\n0.329569 0.620831 0.812707 Si\n0.120831 0.829569 0.687293 Si\n0.329569 0.620831 0.187293 Si\n0.670431 0.379169 0.812707 Si\n0.170431 0.120831 0.812707 Si\n0.379169 0.329569 0.687293 Si\n0.829569 0.879169 0.812707 Si\n0.879169 0.170431 0.312707 Si\n0.879169 0.170431 0.687293 Si\n0.670431 0.379169 0.187293 Si\n0.620831 0.670431 0.687293 Si\n0.853465 0.149928 0.500000 O\n0.682757 0.541266 0.217994 O\n0.693030 0.806970 0.250000 O\n0.182757 0.958734 0.782006 O\n0.649928 0.353465 0.000000 O\n0.646535 0.649928 0.500000 O\n0.041266 0.182757 0.717994 O\n0.458734 0.682757 0.717994 O\n0.817243 0.041266 0.782006 O\n0.317243 0.458734 0.217994 O\n0.350072 0.646535 0.000000 O\n0.146535 0.850072 0.500000 O\n0.458734 0.682757 0.282006 O\n0.817243 0.041266 0.217994 O\n0.353465 0.350072 0.500000 O\n0.193030 0.693030 0.250000 O\n0.850072 0.853465 0.000000 O\n0.806970 0.306970 0.750000 O\n0.182757 0.958734 0.217994 O\n0.306970 0.193030 0.250000 O\n0.149928 0.146535 0.000000 O\n0.693030 0.806970 0.750000 O\n0.306970 0.193030 0.750000 O\n0.541266 0.317243 0.282006 O\n0.958734 0.817243 0.282006 O\n0.958734 0.817243 0.717994 O\n0.806970 0.306970 0.250000 O\n0.193030 0.693030 0.750000 O\n0.317243 0.458734 0.782006 O\n0.041266 0.182757 0.282006 O\n0.541266 0.317243 0.717994 O\n0.682757 0.541266 0.782006 O\n",
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{
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{
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{
"id": "mp-1205222",
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"structure_string": "Na8 P4 O34\n1.0\n0.000000 5.954707 0.000000\n-9.412531 2.977354 -3.929833\n-7.344902 2.977354 10.082600\nNa P O\n8 4 34\ndirect\n0.584086 0.832340 0.541255 Na\n0.042318 0.332340 0.041255 Na\n0.415914 0.167660 0.458745 Na\n0.957682 0.667660 0.958745 Na\n0.436291 0.044771 0.831679 Na\n0.687259 0.544771 0.331679 Na\n0.563709 0.955229 0.168321 Na\n0.312741 0.455229 0.668321 Na\n0.169808 0.800116 0.353903 P\n0.676173 0.300116 0.853903 P\n0.830192 0.199884 0.646097 P\n0.323827 0.699884 0.146097 P\n0.137156 0.750000 0.250000 O\n0.862844 0.250000 0.750000 O\n0.396165 0.702580 0.395583 O\n0.505671 0.202580 0.895583 O\n0.603835 0.297420 0.604417 O\n0.494329 0.797420 0.104417 O\n0.946505 0.782088 0.437911 O\n0.833495 0.282088 0.937911 O\n0.053495 0.217912 0.562089 O\n0.166505 0.717912 0.062089 O\n0.203088 0.944959 0.304175 O\n0.547778 0.444959 0.804175 O\n0.796912 0.055041 0.695825 O\n0.452222 0.555041 0.195825 O\n0.364307 0.670664 0.573459 O\n0.391571 0.170664 0.073459 O\n0.635693 0.329336 0.426541 O\n0.608429 0.829336 0.926541 O\n0.785821 0.005336 0.540210 O\n0.668633 0.505336 0.040210 O\n0.214179 0.994664 0.459790 O\n0.331367 0.494664 0.959790 O\n0.205191 0.809393 0.782787 O\n0.202629 0.309393 0.282787 O\n0.794809 0.190607 0.217213 O\n0.797371 0.690607 0.717213 O\n0.365903 0.090629 0.649195 O\n0.894272 0.590629 0.149195 O\n0.634097 0.909371 0.350805 O\n0.105728 0.409371 0.850805 O\n0.161629 0.895978 0.836646 O\n0.105748 0.395978 0.336646 O\n0.838371 0.104022 0.163354 O\n0.894252 0.604022 0.663354 O\n",
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{
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{
"id": "mp-5440",
"created_at": "2022-09-04T14:47:40.199395Z",
"structure_string": "Al24 P24 O96\n1.0\n9.805330 0.000000 0.000000\n0.000000 14.132972 0.000000\n0.000000 0.000000 18.277975\nAl P O\n24 24 96\ndirect\n0.839231 0.756688 0.200572 Al\n0.339231 0.243312 0.299428 Al\n0.660769 0.256688 0.799428 Al\n0.160769 0.743312 0.700572 Al\n0.160769 0.243312 0.799428 Al\n0.660769 0.756688 0.700572 Al\n0.339231 0.743312 0.200572 Al\n0.839231 0.256688 0.299428 Al\n0.154543 0.963407 0.321259 Al\n0.654543 0.036593 0.178741 Al\n0.345457 0.463407 0.678741 Al\n0.845457 0.536593 0.821259 Al\n0.845457 0.036593 0.678741 Al\n0.345457 0.963407 0.821259 Al\n0.654543 0.536593 0.321259 Al\n0.154543 0.463407 0.178741 Al\n0.628150 0.929692 0.414031 Al\n0.128150 0.070308 0.085969 Al\n0.871850 0.429692 0.585969 Al\n0.371850 0.570308 0.914031 Al\n0.371850 0.070308 0.585969 Al\n0.871850 0.929692 0.914031 Al\n0.128150 0.570308 0.414031 Al\n0.628150 0.429692 0.085969 Al\n0.593141 0.752592 0.302954 P\n0.093141 0.247408 0.197046 P\n0.906859 0.252592 0.697046 P\n0.406859 0.747408 0.802954 P\n0.406859 0.247408 0.697046 P\n0.906859 0.752592 0.802954 P\n0.093141 0.747408 0.302954 P\n0.593141 0.252592 0.197046 P\n0.341682 0.962917 0.176118 P\n0.841682 0.037083 0.323882 P\n0.158318 0.462917 0.823882 P\n0.658318 0.537083 0.676118 P\n0.658318 0.037083 0.823882 P\n0.158318 0.962917 0.676118 P\n0.841682 0.537083 0.176118 P\n0.341682 0.462917 0.323882 P\n0.869663 0.928160 0.086943 P\n0.369663 0.071840 0.413057 P\n0.630337 0.428160 0.913057 P\n0.130337 0.571840 0.586943 P\n0.130337 0.071840 0.913057 P\n0.630337 0.928160 0.586943 P\n0.369663 0.571840 0.086943 P\n0.869663 0.428160 0.413057 P\n0.676575 0.783358 0.235209 O\n0.176575 0.216642 0.264791 O\n0.823425 0.283358 0.764791 O\n0.323425 0.716642 0.735209 O\n0.323425 0.216642 0.764791 O\n0.823425 0.783358 0.735209 O\n0.176575 0.716642 0.235209 O\n0.676575 0.283358 0.264791 O\n0.599637 0.827804 0.362751 O\n0.099637 0.172196 0.137249 O\n0.900363 0.327804 0.637249 O\n0.400363 0.672196 0.862751 O\n0.400363 0.172196 0.637249 O\n0.900363 0.827804 0.862751 O\n0.099637 0.672196 0.362751 O\n0.599637 0.327804 0.137249 O\n0.444471 0.739162 0.278200 O\n0.944471 0.260838 0.221800 O\n0.055529 0.239162 0.721800 O\n0.555529 0.760838 0.778200 O\n0.555529 0.260838 0.721800 O\n0.055529 0.739162 0.778200 O\n0.944471 0.760838 0.278200 O\n0.444471 0.239162 0.221800 O\n0.648809 0.659413 0.334848 O\n0.148809 0.340587 0.165152 O\n0.851191 0.159413 0.665152 O\n0.351191 0.840587 0.834848 O\n0.351191 0.340587 0.665152 O\n0.851191 0.659413 0.834848 O\n0.148809 0.840587 0.334848 O\n0.648809 0.159413 0.165152 O\n0.488901 0.994270 0.190530 O\n0.988901 0.005730 0.309470 O\n0.011099 0.494270 0.809470 O\n0.253638 0.986584 0.243452 O\n0.511099 0.505730 0.690530 O\n0.011099 0.994270 0.690530 O\n0.988901 0.505730 0.190530 O\n0.488901 0.494270 0.309470 O\n0.339375 0.855949 0.160415 O\n0.839375 0.144051 0.339585 O\n0.160625 0.355949 0.839585 O\n0.660625 0.644051 0.660415 O\n0.660625 0.144051 0.839585 O\n0.160625 0.855949 0.660415 O\n0.839375 0.644051 0.160415 O\n0.339375 0.355949 0.339585 O\n0.883971 0.338793 0.365996 O\n0.383971 0.661207 0.134004 O\n0.616029 0.838793 0.634004 O\n0.116029 0.161207 0.865996 O\n0.116029 0.661207 0.634004 O\n0.616029 0.338793 0.865996 O\n0.383971 0.161207 0.365996 O\n0.883971 0.838793 0.134004 O\n0.865947 0.398253 0.493665 O\n0.365947 0.601747 0.006335 O\n0.634053 0.898253 0.506335 O\n0.134053 0.101747 0.993665 O\n0.134053 0.601747 0.506335 O\n0.634053 0.398253 0.993665 O\n0.365947 0.101747 0.493665 O\n0.865947 0.898253 0.006335 O\n0.736341 0.481132 0.394940 O\n0.236341 0.518868 0.105060 O\n0.763659 0.981132 0.605060 O\n0.263659 0.018868 0.894940 O\n0.263659 0.518868 0.605060 O\n0.763659 0.481132 0.894940 O\n0.236341 0.018868 0.394940 O\n0.736341 0.981132 0.105060 O\n0.993191 0.492031 0.397876 O\n0.493191 0.507969 0.102124 O\n0.506809 0.992031 0.602124 O\n0.006809 0.007969 0.897876 O\n0.006809 0.507969 0.602124 O\n0.506809 0.492031 0.897876 O\n0.493191 0.007969 0.397876 O\n0.993191 0.992031 0.102124 O\n0.283834 0.516251 0.390436 O\n0.783834 0.483749 0.109564 O\n0.216166 0.016251 0.609564 O\n0.716166 0.983749 0.890436 O\n0.716166 0.483749 0.609564 O\n0.216166 0.516251 0.890436 O\n0.783834 0.983749 0.390436 O\n0.283834 0.016251 0.109564 O\n0.253638 0.486584 0.256548 O\n0.753638 0.513416 0.243452 O\n0.246362 0.986584 0.743452 O\n0.746362 0.013416 0.756548 O\n0.746362 0.513416 0.743452 O\n0.246362 0.486584 0.756548 O\n0.753638 0.013416 0.256548 O\n0.511099 0.005730 0.809470 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9187954565505885,
"density_atomic": 0.056851077470752784,
"volume": 2532.933523979053,
"volume_molar": 10.592834873003259,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.49006254,
"energy_per_atom": -7.933958767638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.53806254,
"band_gap": 5.612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.742000Z",
"spacegroup": 61
}
]
}