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{
"id": "mp-776211",
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"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
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"formula_full": "Cr12 Ni8 O48",
"formula_reduced": "Cr3(NiO6)2",
"formula_anonymous": "A2B3C12",
"energy": -491.93584451,
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"spacegroup": 14
},
{
"id": "mp-761276",
"created_at": "2022-09-04T14:39:09.523362Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n2.070373 4.609349 0.000000\n-2.070373 4.609349 0.000000\n0.000000 0.925188 6.306757\nLi Ni O F\n4 3 6 1\ndirect\n0.424933 0.424933 0.711498 Li\n0.719671 0.719671 0.857259 Li\n0.280329 0.280329 0.142741 Li\n0.575067 0.575067 0.288502 Li\n0.143014 0.143014 0.574139 Ni\n0.000000 0.000000 0.000000 Ni\n0.856986 0.856986 0.425861 Ni\n0.192856 0.192856 0.864115 O\n0.657782 0.657782 0.560754 O\n0.944387 0.944387 0.717193 O\n0.807144 0.807144 0.135885 O\n0.342218 0.342218 0.439246 O\n0.055613 0.055613 0.282807 O\n0.500000 0.500000 0.000000 F\n",
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"volume": 120.37166870761614,
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"formula_full": "Li4 Ni3 O6 F1",
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},
{
"id": "mp-758919",
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"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
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],
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"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
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"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
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"updated_at": "2021-11-28T01:34:36.292000Z",
"spacegroup": 15
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{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
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{
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"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
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{
"id": "mp-1218541",
"created_at": "2022-09-04T14:39:09.649143Z",
"structure_string": "Sr3 Ca1 Sn16\n1.0\n-2.379727 7.063954 8.697994\n2.379727 -7.063954 8.697994\n2.379727 7.063954 -8.697994\nSr Ca Sn\n3 1 16\ndirect\n0.111894 0.611894 0.500000 Sr\n0.137614 0.387905 0.749709 Sr\n0.638196 0.387905 0.250291 Sr\n0.612108 0.612108 0.000000 Ca\n0.909995 0.409995 0.500000 Sn\n0.411540 0.411540 0.000000 Sn\n0.838727 0.590104 0.248623 Sn\n0.341482 0.590104 0.751377 Sn\n0.907086 0.802988 0.104098 Sn\n0.408794 0.804101 0.604693 Sn\n0.838350 0.194877 0.643473 Sn\n0.341760 0.195954 0.145806 Sn\n0.698889 0.802988 0.895902 Sn\n0.199408 0.804101 0.395307 Sn\n0.050148 0.195954 0.854194 Sn\n0.551405 0.194877 0.356527 Sn\n0.624738 0.001346 0.623392 Sn\n0.124806 0.999956 0.124850 Sn\n0.875106 0.999956 0.875150 Sn\n0.377955 0.001346 0.376608 Sn\n",
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{
"id": "mp-1198040",
"created_at": "2022-09-04T14:39:07.571490Z",
"structure_string": "Er20 Pb16\n1.0\n-8.138910 0.000000 0.000000\n0.000000 0.000000 -8.195404\n0.000000 -15.572827 0.000000\nEr Pb\n20 16\ndirect\n0.377624 0.840121 0.879844 Er\n0.877624 0.659879 0.620156 Er\n0.622376 0.159879 0.379844 Er\n0.122376 0.340121 0.120156 Er\n0.622376 0.159879 0.120156 Er\n0.122376 0.340121 0.379844 Er\n0.377624 0.840121 0.620156 Er\n0.877624 0.659879 0.879844 Er\n0.534389 0.322806 0.899947 Er\n0.034389 0.177194 0.600053 Er\n0.465611 0.677194 0.399947 Er\n0.965611 0.822806 0.100053 Er\n0.465611 0.677194 0.100053 Er\n0.965611 0.822806 0.399947 Er\n0.534389 0.322806 0.600053 Er\n0.034389 0.177194 0.899947 Er\n0.208592 0.503695 0.750000 Er\n0.708592 0.996305 0.750000 Er\n0.791408 0.496305 0.250000 Er\n0.291408 0.003695 0.250000 Er\n0.280571 0.031814 0.042278 Pb\n0.780571 0.468186 0.457722 Pb\n0.719429 0.968186 0.542278 Pb\n0.219429 0.531814 0.957722 Pb\n0.719429 0.968186 0.957722 Pb\n0.219429 0.531814 0.542278 Pb\n0.280571 0.031814 0.457722 Pb\n0.780571 0.468186 0.042278 Pb\n0.571580 0.627340 0.750000 Pb\n0.071580 0.872660 0.750000 Pb\n0.428420 0.372660 0.250000 Pb\n0.928420 0.127340 0.250000 Pb\n0.345658 0.151472 0.750000 Pb\n0.845658 0.348528 0.750000 Pb\n0.654342 0.848528 0.250000 Pb\n0.154342 0.651472 0.250000 Pb\n",
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"elements": [
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"formula_full": "Er20 Pb16",
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},
{
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"created_at": "2022-09-04T14:39:09.575882Z",
"structure_string": "Zr2 Sn2 Te2\n1.0\n4.109961 0.000000 0.000000\n0.000000 4.109961 0.000000\n0.000000 0.000000 8.807039\nZr Sn Te\n2 2 2\ndirect\n0.500000 0.000000 0.263928 Zr\n0.000000 0.500000 0.736072 Zr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.619150 Te\n0.000000 0.500000 0.380850 Te\n",
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],
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