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{
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"spacegroup": 1
},
{
"id": "mp-1044537",
"created_at": "2022-09-04T14:44:17.892859Z",
"structure_string": "Ca2 V6 P8 O28\n1.0\n7.862992 0.000000 0.000000\n0.000000 7.608535 0.000000\n0.000000 3.571403 8.930739\nCa V P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.129006 0.811739 0.525512 V\n0.629006 0.188261 0.974488 V\n0.870994 0.188261 0.474488 V\n0.370994 0.811739 0.025512 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.935919 0.400154 0.705779 P\n0.435919 0.599846 0.794221 P\n0.064081 0.599846 0.294221 P\n0.564081 0.400154 0.205779 P\n0.203241 0.124152 0.688891 P\n0.703241 0.875848 0.811109 P\n0.796759 0.875848 0.311109 P\n0.296759 0.124152 0.188891 P\n0.372399 0.178095 0.606082 O\n0.872399 0.821905 0.893918 O\n0.627601 0.821905 0.393918 O\n0.127601 0.178095 0.106082 O\n0.384170 0.724673 0.629817 O\n0.884170 0.275327 0.870183 O\n0.615830 0.275327 0.370183 O\n0.115830 0.724673 0.129817 O\n0.809249 0.380789 0.592098 O\n0.309249 0.619211 0.907902 O\n0.190751 0.619211 0.407902 O\n0.690751 0.380789 0.092098 O\n0.118326 0.322678 0.676511 O\n0.618326 0.677322 0.823489 O\n0.881674 0.677322 0.323489 O\n0.381674 0.322678 0.176511 O\n0.522171 0.597596 0.200763 O\n0.022171 0.402404 0.299237 O\n0.477829 0.402404 0.799237 O\n0.977829 0.597596 0.700763 O\n0.786199 0.988874 0.142318 O\n0.286199 0.011126 0.357682 O\n0.213801 0.011126 0.857682 O\n0.713801 0.988874 0.642318 O\n0.419421 0.033580 0.111009 O\n0.919421 0.966420 0.388991 O\n0.580579 0.966420 0.888991 O\n0.080579 0.033580 0.611009 O\n",
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},
{
"id": "mp-654105",
"created_at": "2022-09-04T14:41:15.894974Z",
"structure_string": "Rh8 C16 Cl8 O16\n1.0\n-7.192658 7.192658 4.718861\n7.192658 -7.192658 4.718861\n7.192658 7.192658 -4.718861\nRh C Cl O\n8 16 8 16\ndirect\n0.768082 0.687732 0.376382 Rh\n0.937732 0.518082 0.876382 Rh\n0.641699 0.061350 0.123618 Rh\n0.311350 0.391699 0.623618 Rh\n0.312268 0.688650 0.080350 Rh\n0.938650 0.062268 0.580350 Rh\n0.481918 0.358301 0.419650 Rh\n0.608301 0.231918 0.919650 Rh\n0.873865 0.979633 0.708793 C\n0.753296 0.739800 0.229985 C\n0.509815 0.523311 0.770015 C\n0.020367 0.729159 0.894232 C\n0.834927 0.126135 0.105768 C\n0.496704 0.226689 0.486504 C\n0.415073 0.020841 0.791207 C\n0.376135 0.584927 0.605768 C\n0.476689 0.246704 0.986504 C\n0.979159 0.770367 0.394232 C\n0.229633 0.623865 0.208793 C\n0.260200 0.490185 0.013496 C\n0.270841 0.165073 0.291207 C\n0.740185 0.010200 0.513496 C\n0.989800 0.503296 0.729985 C\n0.773311 0.259815 0.270015 C\n0.794955 0.230515 0.842062 Cl\n0.769485 0.611547 0.564440 Cl\n0.480515 0.544955 0.342062 Cl\n0.388453 0.952893 0.157938 Cl\n0.047107 0.205045 0.435560 Cl\n0.861547 0.519485 0.064440 Cl\n0.202893 0.138453 0.657938 Cl\n0.455045 0.797107 0.935560 Cl\n0.833644 0.932568 0.790827 O\n0.633828 0.601177 0.860156 O\n0.508979 0.148823 0.532650 O\n0.023671 0.491021 0.639844 O\n0.957183 0.166356 0.098924 O\n0.416356 0.707183 0.598924 O\n0.067432 0.858259 0.901076 O\n0.292817 0.891741 0.709173 O\n0.398823 0.258979 0.032650 O\n0.741021 0.773671 0.139844 O\n0.616172 0.976329 0.467350 O\n0.226329 0.366172 0.967350 O\n0.851177 0.383828 0.360156 O\n0.108259 0.817432 0.401076 O\n0.141741 0.042817 0.209173 O\n0.182568 0.583644 0.290827 O\n",
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{
"id": "mp-1199636",
"created_at": "2022-09-04T14:39:41.140917Z",
"structure_string": "U6 Ni4 O18 F32\n1.0\n4.012454 -7.012173 0.000000\n4.012455 7.012173 0.000000\n0.000000 0.000000 16.147867\nU Ni O F\n6 4 18 32\ndirect\n0.505592 0.494408 0.750000 U\n0.507829 0.005983 0.750000 U\n0.994017 0.492171 0.750000 U\n0.494408 0.505592 0.250000 U\n0.492171 0.994017 0.250000 U\n0.005983 0.507829 0.250000 U\n0.333969 0.666031 0.961043 Ni\n0.666031 0.333969 0.038957 Ni\n0.666031 0.333969 0.461043 Ni\n0.333969 0.666031 0.538957 Ni\n0.213701 0.419664 0.010767 O\n0.580336 0.786299 0.010767 O\n0.211473 0.788527 0.011098 O\n0.786299 0.580336 0.989233 O\n0.419664 0.213701 0.989233 O\n0.788527 0.211473 0.988902 O\n0.786299 0.580336 0.510767 O\n0.419664 0.213701 0.510767 O\n0.788527 0.211473 0.511098 O\n0.213701 0.419664 0.489233 O\n0.580336 0.786299 0.489233 O\n0.211473 0.788527 0.488902 O\n0.979364 0.020636 0.819092 O\n0.020636 0.979364 0.180908 O\n0.020636 0.979364 0.319092 O\n0.979364 0.020636 0.680908 O\n0.024169 0.975831 0.750000 O\n0.975831 0.024169 0.250000 O\n0.170845 0.340457 0.750000 F\n0.659543 0.829155 0.750000 F\n0.181100 0.818900 0.750000 F\n0.829155 0.659543 0.250000 F\n0.340457 0.170845 0.250000 F\n0.818900 0.181100 0.250000 F\n0.337889 0.662111 0.750000 F\n0.662111 0.337889 0.250000 F\n0.779669 0.557898 0.822248 F\n0.442102 0.220331 0.822248 F\n0.777836 0.222164 0.822897 F\n0.220331 0.442102 0.177752 F\n0.557898 0.779669 0.177752 F\n0.222164 0.777836 0.177103 F\n0.220331 0.442102 0.322248 F\n0.557898 0.779669 0.322248 F\n0.222164 0.777836 0.322897 F\n0.779669 0.557898 0.677752 F\n0.442102 0.220331 0.677752 F\n0.777836 0.222164 0.677103 F\n0.454071 0.545929 0.873451 F\n0.454581 0.908857 0.874060 F\n0.091143 0.545419 0.874060 F\n0.545929 0.454071 0.126549 F\n0.545419 0.091143 0.125940 F\n0.908857 0.454581 0.125940 F\n0.545929 0.454071 0.373451 F\n0.545419 0.091143 0.374060 F\n0.908857 0.454581 0.374060 F\n0.454071 0.545929 0.626549 F\n0.454581 0.908857 0.625940 F\n0.091143 0.545419 0.625940 F\n",
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{
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"created_at": "2022-09-04T14:42:09.825304Z",
"structure_string": "Na24 Ta8 S32\n1.0\n0.000000 13.742743 14.362802\n4.014252 0.000000 14.362802\n4.014252 13.742743 0.000000\nNa Ta S\n24 8 32\ndirect\n0.669110 0.830890 0.830890 Na\n0.419110 0.580890 0.580890 Na\n0.184557 0.315443 0.315443 Na\n0.934557 0.065443 0.065443 Na\n0.448888 0.544070 0.054775 Na\n0.952267 0.054775 0.544070 Na\n0.195225 0.297733 0.801112 Na\n0.705930 0.801112 0.297733 Na\n0.002215 0.442321 0.738655 Na\n0.816809 0.738655 0.442321 Na\n0.511345 0.433191 0.247785 Na\n0.807679 0.247785 0.433191 Na\n0.807540 0.971740 0.883103 Na\n0.337617 0.883103 0.971740 Na\n0.366897 0.912383 0.442460 Na\n0.278260 0.442460 0.912383 Na\n0.513660 0.232481 0.936705 Na\n0.317154 0.936705 0.232481 Na\n0.313295 0.932846 0.736340 Na\n0.017519 0.736340 0.932846 Na\n0.897599 0.916243 0.378763 Na\n0.807394 0.378763 0.916243 Na\n0.871237 0.442606 0.352401 Na\n0.333757 0.352401 0.442606 Na\n0.113107 0.899615 0.641318 Ta\n0.345959 0.641318 0.899615 Ta\n0.608682 0.904041 0.136893 Ta\n0.350385 0.136893 0.904041 Ta\n0.109516 0.620753 0.410595 Ta\n0.859136 0.410595 0.620753 Ta\n0.839405 0.390864 0.140484 Ta\n0.629247 0.140484 0.390864 Ta\n0.818831 0.177469 0.849636 S\n0.154064 0.849636 0.177469 S\n0.400364 0.095936 0.431169 S\n0.072531 0.431169 0.095936 S\n0.168066 0.704213 0.641219 S\n0.486502 0.641219 0.704213 S\n0.608781 0.763498 0.081934 S\n0.545787 0.081934 0.763498 S\n0.292054 0.783053 0.361900 S\n0.562993 0.361900 0.783053 S\n0.888100 0.687007 0.957946 S\n0.466947 0.957946 0.687007 S\n0.179040 0.926872 0.707266 S\n0.186821 0.707266 0.926872 S\n0.542734 0.063179 0.070960 S\n0.323128 0.070960 0.063179 S\n0.898386 0.913074 0.600783 S\n0.587757 0.600783 0.913074 S\n0.649217 0.662243 0.351614 S\n0.336926 0.351614 0.662243 S\n0.388102 0.429554 0.211730 S\n0.970614 0.211730 0.429554 S\n0.038270 0.279386 0.861898 S\n0.820446 0.861898 0.279386 S\n0.124748 0.563201 0.247683 S\n0.064369 0.247683 0.563201 S\n0.002317 0.185631 0.125252 S\n0.686799 0.125252 0.185631 S\n0.033716 0.565867 0.574891 S\n0.825526 0.574891 0.565867 S\n0.675109 0.424474 0.216284 S\n0.684133 0.216284 0.424474 S\n",
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{
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"formula_reduced": "In3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -354.12259066,
"energy_per_atom": -6.810049820384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.13859066,
"band_gap": 3.0429000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:02.701000Z",
"spacegroup": 220
}
]
}