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{
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{
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"structure_string": "Ag12 Te6 O24\n1.0\n4.717887 4.587213 0.000000\n-4.717887 4.587213 0.000000\n0.000000 0.390104 13.942567\nAg Te O\n12 6 24\ndirect\n0.274722 0.725278 0.750000 Ag\n0.734275 0.610073 0.673238 Ag\n0.051519 0.948481 0.250000 Ag\n0.725278 0.274722 0.250000 Ag\n0.948481 0.051519 0.750000 Ag\n0.265725 0.389927 0.326762 Ag\n0.482816 0.781042 0.932351 Ag\n0.218958 0.517184 0.567649 Ag\n0.389927 0.265725 0.826762 Ag\n0.781042 0.482816 0.432351 Ag\n0.610073 0.734275 0.173238 Ag\n0.517184 0.218958 0.067649 Ag\n0.496714 0.086609 0.603488 Te\n0.503286 0.913391 0.396512 Te\n0.913391 0.503286 0.896512 Te\n0.000000 0.000000 0.500000 Te\n0.086609 0.496714 0.103488 Te\n0.000000 0.000000 0.000000 Te\n0.953030 0.724828 0.546712 O\n0.818892 0.508729 0.034505 O\n0.643907 0.527529 0.851646 O\n0.110314 0.799864 0.096934 O\n0.527529 0.643907 0.351646 O\n0.472471 0.356093 0.648354 O\n0.799864 0.110314 0.596934 O\n0.954268 0.806473 0.892210 O\n0.356093 0.472471 0.148354 O\n0.724828 0.953030 0.046712 O\n0.200136 0.889686 0.403066 O\n0.046970 0.275172 0.453288 O\n0.484881 0.047516 0.274378 O\n0.806473 0.954268 0.392210 O\n0.181108 0.491271 0.965495 O\n0.047516 0.484881 0.774378 O\n0.889686 0.200136 0.903066 O\n0.275172 0.046970 0.953288 O\n0.515119 0.952484 0.725622 O\n0.508729 0.818892 0.534505 O\n0.045732 0.193527 0.107790 O\n0.193527 0.045732 0.607790 O\n0.952484 0.515119 0.225622 O\n0.491271 0.181108 0.465495 O\n",
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{
"id": "mp-570081",
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"structure_string": "Cu2 I2\n1.0\n2.077756 -3.598778 0.000000\n2.077756 3.598778 0.000000\n0.000000 0.000000 7.436616\nCu I\n2 2\ndirect\n0.666667 0.333333 0.594062 Cu\n0.333333 0.666667 0.405938 Cu\n0.333333 0.666667 0.755747 I\n0.666667 0.333333 0.244253 I\n",
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{
"id": "mp-865738",
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"structure_string": "Li1 Pr1 Hg2\n1.0\n0.000000 3.667721 3.667721\n3.667721 0.000000 3.667721\n3.667721 3.667721 0.000000\nLi Pr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Cr5 Sb3 O16\n1.0\n3.046048 5.242944 0.000000\n-3.046048 5.242944 0.000000\n0.000000 0.026671 9.078518\nCr Sb O\n5 3 16\ndirect\n0.332675 0.833788 0.793807 Cr\n0.658985 0.658985 0.516318 Cr\n0.833788 0.332675 0.793807 Cr\n0.169088 0.169088 0.290560 Cr\n0.330273 0.330273 0.009671 Cr\n0.831560 0.831560 0.788811 Sb\n0.169137 0.666260 0.288662 Sb\n0.666260 0.169137 0.288662 Sb\n0.331707 0.828539 0.396633 O\n0.529475 0.529475 0.671116 O\n0.668019 0.668019 0.904553 O\n0.000297 0.000297 0.687209 O\n0.000747 0.000747 0.178161 O\n0.828539 0.331707 0.396633 O\n0.519501 0.948429 0.659417 O\n0.948429 0.519501 0.659417 O\n0.169216 0.169216 0.888072 O\n0.832732 0.832732 0.398389 O\n0.048266 0.478320 0.161021 O\n0.478320 0.048266 0.161021 O\n0.336129 0.336129 0.406913 O\n0.171561 0.664922 0.895679 O\n0.479222 0.479222 0.154090 O\n0.664922 0.171561 0.895679 O\n",
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{
"id": "mp-1261118",
"created_at": "2022-09-04T14:43:00.469258Z",
"structure_string": "Zr16 Al4 Ni8\n1.0\n8.086391 -0.077429 4.748716\n2.663809 7.559889 4.677551\n0.082450 -0.028332 9.353633\nZr Al Ni\n16 4 8\ndirect\n0.149125 0.601411 0.599851 Zr\n0.000049 0.000316 0.000112 Zr\n0.852685 0.397803 0.853903 Zr\n0.146356 0.603114 0.144990 Zr\n0.398175 0.398955 0.852312 Zr\n0.602878 0.601964 0.146566 Zr\n0.850070 0.399533 0.400817 Zr\n0.148694 0.147823 0.600338 Zr\n0.603773 0.147014 0.601222 Zr\n0.397251 0.853198 0.853669 Zr\n0.396910 0.852212 0.399509 Zr\n0.000161 0.000469 0.499312 Zr\n0.498723 0.000259 0.000704 Zr\n0.000477 0.498773 0.000266 Zr\n0.603591 0.146160 0.145169 Zr\n0.850724 0.851460 0.400281 Zr\n0.499614 0.499806 0.000827 Al\n0.499869 0.000814 0.499499 Al\n0.000791 0.499801 0.499595 Al\n0.499818 0.499771 0.499614 Al\n0.799514 0.801355 0.096660 Ni\n0.903976 0.197502 0.200308 Ni\n0.800891 0.800152 0.802709 Ni\n0.196840 0.902525 0.198927 Ni\n0.801774 0.096641 0.802165 Ni\n0.199164 0.200549 0.198220 Ni\n0.096626 0.802726 0.799337 Ni\n0.201484 0.197898 0.903120 Ni\n",
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{
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{
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{
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{
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"structure_string": "Th2 Mn1 Si3\n1.0\n-2.002663 2.129625 7.167079\n2.002663 -2.129625 7.167079\n2.002663 2.129625 -7.167079\nTh Mn Si\n2 1 3\ndirect\n0.751934 0.251934 0.500000 Th\n0.001764 0.001764 0.000000 Th\n0.163233 0.663233 0.500000 Mn\n0.587359 0.587359 0.000000 Si\n0.326561 0.826561 0.500000 Si\n0.419148 0.419148 0.000000 Si\n",
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"structure_string": "Cu2 H24 N4 O24\n1.0\n5.898708 0.000000 0.000000\n-1.364351 7.536686 0.000000\n-1.204437 -3.453828 10.873360\nCu H N O\n2 24 4 24\ndirect\n0.828632 0.854889 0.769483 Cu\n0.171368 0.145111 0.230517 Cu\n0.769354 0.059841 0.984017 H\n0.230646 0.940159 0.015983 H\n0.835574 0.187676 0.897255 H\n0.164426 0.812324 0.102745 H\n0.375397 0.621100 0.666245 H\n0.624603 0.378900 0.333755 H\n0.401676 0.779602 0.604048 H\n0.598324 0.220398 0.395952 H\n0.803703 0.514645 0.626863 H\n0.196297 0.485355 0.373137 H\n0.848938 0.656720 0.552486 H\n0.151062 0.343280 0.447514 H\n0.304610 0.900332 0.810087 H\n0.695390 0.099668 0.189913 H\n0.254251 0.099717 0.869435 H\n0.745749 0.900283 0.130565 H\n0.606650 0.651017 0.883094 H\n0.393350 0.348983 0.116906 H\n0.852807 0.585591 0.867807 H\n0.147193 0.414409 0.132193 H\n0.038006 0.051372 0.644449 H\n0.961994 0.948628 0.355551 H\n0.784750 0.100983 0.642629 H\n0.215250 0.899017 0.357371 H\n0.206910 0.447391 0.872803 N\n0.793090 0.552609 0.127197 N\n0.417239 0.238266 0.609764 N\n0.582761 0.761734 0.390236 N\n0.746712 0.065472 0.897221 O\n0.253288 0.934528 0.102779 O\n0.433552 0.755688 0.682725 O\n0.566448 0.244312 0.317275 O\n0.897488 0.638584 0.632626 O\n0.102512 0.361416 0.367374 O\n0.209084 0.966944 0.865365 O\n0.790916 0.033056 0.134635 O\n0.774038 0.693065 0.877526 O\n0.225962 0.306935 0.122474 O\n0.871781 0.003244 0.648181 O\n0.128219 0.996756 0.351819 O\n0.334237 0.332859 0.875643 O\n0.665763 0.667141 0.124357 O\n0.296511 0.612391 0.878853 O\n0.703489 0.387609 0.121147 O\n0.983948 0.398378 0.863252 O\n0.016052 0.601622 0.136748 O\n0.337839 0.087161 0.628812 O\n0.662161 0.912839 0.371188 O\n0.631217 0.275339 0.595097 O\n0.368783 0.724661 0.404903 O\n0.287902 0.352324 0.604260 O\n0.712098 0.647676 0.395740 O\n",
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"elements": [
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],
"chemical_system": "Cu-H-N-O",
"density": 2.0311976613129272,
"density_atomic": 0.11171015977033985,
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"volume_molar": 5.390862185123234,
"formula_full": "Cu2 H24 N4 O24",
"formula_reduced": "CuH12(NO6)2",
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"formation_energy": null,
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"energy_uncorrected": -284.83275276,
"band_gap": 0.2369,
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"is_magnetic": true,
"total_magnetization": 1.9998892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.654000Z",
"spacegroup": 2
},
{
"id": "mp-1520074",
"created_at": "2022-09-04T14:43:00.584021Z",
"structure_string": "Ba8 Pr4 V4 O24\n1.0\n8.540635 0.000000 0.000000\n-0.000000 8.540635 0.000000\n-0.000000 0.000000 8.540635\nBa Pr V O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.240441 0.260628 0.474607 O\n0.240441 0.739372 0.525393 O\n0.759559 0.260628 0.525393 O\n0.759559 0.739372 0.474607 O\n0.260628 0.474607 0.240441 O\n0.739372 0.525393 0.240441 O\n0.260628 0.525393 0.759559 O\n0.739372 0.474607 0.759559 O\n0.474607 0.240441 0.260628 O\n0.525393 0.240441 0.739372 O\n0.525393 0.759559 0.260628 O\n0.474607 0.759559 0.739372 O\n0.259559 0.239372 0.025393 O\n0.259559 0.760628 0.974607 O\n0.740441 0.239372 0.974607 O\n0.740441 0.760628 0.025393 O\n0.239372 0.025393 0.259559 O\n0.760628 0.974607 0.259559 O\n0.239372 0.974607 0.740441 O\n0.760628 0.025393 0.740441 O\n0.025393 0.259559 0.239372 O\n0.974607 0.259559 0.760628 O\n0.974607 0.740441 0.239372 O\n0.025393 0.740441 0.760628 O\n",
"nsites": 40,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ba-O-Pr-V",
"density": 5.997369166024291,
"density_atomic": 0.06420805371304449,
"volume": 622.9748090288806,
"volume_molar": 9.379104974765095,
"formula_full": "Ba8 Pr4 V4 O24",
"formula_reduced": "Ba2PrVO6",
"formula_anonymous": "ABC2D6",
"energy": -311.80755218,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.668000Z",
"spacegroup": 201
}
]
}