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{
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{
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{
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{
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{
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"structure_string": "Th24 P132\n1.0\n10.161343 0.000000 0.000000\n0.000000 15.580740 -7.797118\n0.000000 0.025589 19.142707\nP Th\n132 24\ndirect\n0.107666 0.893558 0.969399 P\n0.607666 0.606442 0.530601 P\n0.892334 0.106442 0.030601 P\n0.392334 0.393558 0.469399 P\n0.118200 0.573949 0.977660 P\n0.618200 0.926051 0.522340 P\n0.881800 0.426051 0.022340 P\n0.381800 0.073949 0.477660 P\n0.115799 0.247074 0.980166 P\n0.615799 0.252926 0.519834 P\n0.884201 0.752926 0.019834 P\n0.384201 0.747074 0.480166 P\n0.098033 0.991294 0.092146 P\n0.598033 0.508706 0.407854 P\n0.901967 0.008706 0.907854 P\n0.401967 0.491294 0.592146 P\n0.104077 0.650889 0.104053 P\n0.604077 0.849111 0.395947 P\n0.895923 0.349111 0.895947 P\n0.395923 0.150889 0.604053 P\n0.102493 0.323227 0.106902 P\n0.602493 0.176773 0.393098 P\n0.897507 0.676773 0.893098 P\n0.397507 0.823227 0.606902 P\n0.390558 0.464954 0.396285 P\n0.890558 0.035046 0.103715 P\n0.609442 0.535046 0.603715 P\n0.109442 0.964954 0.896285 P\n0.392828 0.834546 0.366087 P\n0.892828 0.665454 0.133913 P\n0.607172 0.165454 0.633913 P\n0.107172 0.334546 0.866087 P\n0.392036 0.162725 0.361108 P\n0.892036 0.337275 0.138892 P\n0.607964 0.837275 0.638892 P\n0.107964 0.662725 0.861108 P\n0.599830 0.132102 0.131328 P\n0.099830 0.367898 0.368672 P\n0.400170 0.867898 0.868672 P\n0.900170 0.632102 0.631328 P\n0.595411 0.467624 0.133970 P\n0.095411 0.032376 0.366030 P\n0.404589 0.532376 0.866030 P\n0.904589 0.967624 0.633970 P\n0.595123 0.797709 0.132103 P\n0.095123 0.702291 0.367897 P\n0.404877 0.202291 0.867897 P\n0.904877 0.297709 0.632103 P\n0.610777 0.863343 0.837757 P\n0.110777 0.636657 0.662243 P\n0.389223 0.136657 0.162243 P\n0.889223 0.363343 0.337757 P\n0.618235 0.521848 0.836712 P\n0.118235 0.978152 0.663288 P\n0.381765 0.478152 0.163288 P\n0.881765 0.021848 0.336712 P\n0.617201 0.192122 0.834833 P\n0.117201 0.307878 0.665167 P\n0.382799 0.807878 0.165167 P\n0.882799 0.692122 0.334833 P\n0.601368 0.765968 0.712160 P\n0.101368 0.734032 0.787840 P\n0.398632 0.234032 0.287840 P\n0.898632 0.265968 0.212160 P\n0.616530 0.437732 0.708369 P\n0.116530 0.062268 0.791631 P\n0.383470 0.562268 0.291631 P\n0.883470 0.937732 0.208369 P\n0.604811 0.096414 0.708148 P\n0.104811 0.403586 0.791852 P\n0.395189 0.903586 0.291852 P\n0.895189 0.596414 0.208148 P\n0.395612 0.722762 0.700371 P\n0.895612 0.777238 0.799629 P\n0.604388 0.277238 0.299629 P\n0.104388 0.222762 0.200371 P\n0.417135 0.379513 0.694478 P\n0.917135 0.120487 0.805522 P\n0.582865 0.620487 0.305522 P\n0.082865 0.879513 0.194478 P\n0.401635 0.050184 0.699461 P\n0.901635 0.449816 0.800539 P\n0.598365 0.949816 0.300539 P\n0.098365 0.550184 0.199461 P\n0.406550 0.654802 0.774590 P\n0.906550 0.845198 0.725410 P\n0.593450 0.345198 0.225410 P\n0.093450 0.154802 0.274590 P\n0.402912 0.318520 0.774284 P\n0.902912 0.181480 0.725716 P\n0.597088 0.681480 0.225716 P\n0.097088 0.818520 0.274284 P\n0.421352 0.989107 0.778769 P\n0.921352 0.510893 0.721231 P\n0.578648 0.010893 0.221231 P\n0.078648 0.489107 0.278769 P\n0.393687 0.756557 0.899681 P\n0.893687 0.743443 0.600319 P\n0.606313 0.243443 0.100319 P\n0.106313 0.256557 0.399681 P\n0.397130 0.423422 0.898691 P\n0.897130 0.076578 0.601309 P\n0.602870 0.576578 0.101309 P\n0.102870 0.923422 0.398691 P\n0.398489 0.094422 0.901315 P\n0.898489 0.405578 0.598685 P\n0.601511 0.905578 0.098685 P\n0.101511 0.594422 0.401315 P\n0.603979 0.751360 0.929424 P\n0.103979 0.748640 0.570576 P\n0.396021 0.248640 0.070576 P\n0.896021 0.251360 0.429424 P\n0.607216 0.427919 0.935203 P\n0.107216 0.072081 0.564797 P\n0.392784 0.572081 0.064797 P\n0.892784 0.927919 0.435203 P\n0.609172 0.096558 0.936570 P\n0.109172 0.403442 0.563430 P\n0.390828 0.903442 0.063430 P\n0.890828 0.596558 0.436570 P\n0.396272 0.975023 0.992496 P\n0.896272 0.524977 0.507504 P\n0.603728 0.024977 0.007504 P\n0.103728 0.475023 0.492496 P\n0.397168 0.639046 0.990394 P\n0.897168 0.860954 0.509606 P\n0.602832 0.360954 0.009606 P\n0.102832 0.139046 0.490394 P\n0.397545 0.310742 0.992524 P\n0.897545 0.189258 0.507476 P\n0.602455 0.689258 0.007476 P\n0.102455 0.810742 0.492524 P\n0.688401 0.377265 0.463232 Th\n0.188401 0.122735 0.036768 Th\n0.311599 0.622735 0.536768 Th\n0.811599 0.877265 0.963232 Th\n0.676998 0.057214 0.468365 Th\n0.176998 0.442786 0.031635 Th\n0.323002 0.942786 0.531635 Th\n0.823002 0.557214 0.968365 Th\n0.676425 0.733531 0.472888 Th\n0.176425 0.766469 0.027112 Th\n0.323575 0.266469 0.527112 Th\n0.823575 0.233531 0.972888 Th\n0.799037 0.137247 0.265062 Th\n0.299037 0.362753 0.234938 Th\n0.200963 0.862753 0.734938 Th\n0.700963 0.637247 0.765062 Th\n0.802696 0.821057 0.273367 Th\n0.302696 0.678943 0.226633 Th\n0.197304 0.178943 0.726633 Th\n0.697304 0.321057 0.773367 Th\n0.785645 0.488686 0.278086 Th\n0.285645 0.011314 0.221914 Th\n0.214355 0.511314 0.721914 Th\n0.714355 0.988686 0.778086 Th\n",
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{
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"id": "mp-30536",
"created_at": "2022-09-04T14:39:59.227484Z",
"structure_string": "V5 Sb4\n1.0\n-4.945645 4.945645 1.722169\n4.945645 -4.945645 1.722169\n4.945645 4.945645 -1.722169\nV Sb\n5 4\ndirect\n0.000000 0.000000 0.000000 V\n0.681921 0.385828 0.067749 V\n0.385828 0.318079 0.703907 V\n0.614172 0.681921 0.296093 V\n0.318079 0.614172 0.932251 V\n0.936978 0.290036 0.227014 Sb\n0.290036 0.063022 0.353058 Sb\n0.709964 0.936978 0.646942 Sb\n0.063022 0.709964 0.772986 Sb\n",
"nsites": 9,
"nelements": 2,
"elements": [
"V",
"Sb"
],
"chemical_system": "Sb-V",
"density": 7.3101039259504335,
"density_atomic": 0.053414709648180576,
"volume": 168.49291251939923,
"volume_molar": 11.274311513935427,
"formula_full": "V5 Sb4",
"formula_reduced": "V5Sb4",
"formula_anonymous": "A4B5",
"energy": -63.89992597,
"energy_per_atom": -7.099991774444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.13192597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0592658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.935000Z",
"spacegroup": 87
},
{
"id": "mp-32581",
"created_at": "2022-09-04T14:40:15.232018Z",
"structure_string": "Pr16 Te24\n1.0\n-4.794959 4.794959 14.427494\n4.794959 -4.794959 14.427494\n4.794959 4.794959 -14.427494\nPr Te\n16 24\ndirect\n0.417753 0.917753 0.500000 Pr\n0.994486 0.625000 0.869486 Pr\n0.332247 0.332247 0.000000 Pr\n0.034805 0.920576 0.374064 Pr\n0.546512 0.660741 0.625936 Pr\n0.755514 0.125000 0.130514 Pr\n0.339259 0.965195 0.885771 Pr\n0.667753 0.667753 0.000000 Pr\n0.375000 0.244486 0.369486 Pr\n0.875000 0.005514 0.630514 Pr\n0.079424 0.453488 0.114229 Pr\n0.082247 0.582247 0.500000 Pr\n0.670576 0.284805 0.874064 Pr\n0.715195 0.589259 0.385771 Pr\n0.203488 0.329424 0.614229 Pr\n0.410741 0.796512 0.125936 Pr\n0.507206 0.259776 0.901991 Te\n0.720577 0.822911 0.747812 Te\n0.357785 0.605215 0.098009 Te\n0.242794 0.644785 0.252570 Te\n0.392215 0.990224 0.747430 Te\n0.674900 0.427089 0.397665 Te\n0.075100 0.972765 0.252188 Te\n0.846600 0.591977 0.907177 Te\n0.029423 0.277235 0.602335 Te\n0.060577 0.153400 0.745377 Te\n0.684800 0.939423 0.092823 Te\n0.572911 0.970577 0.247812 Te\n0.722765 0.325100 0.752188 Te\n0.009776 0.757206 0.401991 Te\n0.408023 0.315200 0.254623 Te\n0.177089 0.924900 0.897665 Te\n0.355215 0.607785 0.598009 Te\n0.394785 0.492794 0.752570 Te\n0.027235 0.279423 0.102335 Te\n0.903400 0.310577 0.245377 Te\n0.065200 0.658023 0.754623 Te\n0.341977 0.096600 0.407177 Te\n0.740224 0.642215 0.247430 Te\n0.689423 0.934800 0.592823 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pr",
"Te"
],
"chemical_system": "Pr-Te",
"density": 6.654090903391235,
"density_atomic": 0.030146666849157372,
"volume": 1326.846520052947,
"volume_molar": 19.976141276687525,
"formula_full": "Pr16 Te24",
"formula_reduced": "Pr2Te3",
"formula_anonymous": "A2B3",
"energy": -220.40186133,
"energy_per_atom": -5.51004653325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.27386133,
"band_gap": 0.8827999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.236000Z",
"spacegroup": 122
}
]
}