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{
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{
"id": "mp-1192181",
"created_at": "2022-09-04T14:44:21.616893Z",
"structure_string": "Au2 C8 N8 O4\n1.0\n8.406001 0.000000 0.000000\n0.000000 6.524680 0.000000\n0.000000 0.149360 7.400608\nAu C N O\n2 8 8 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.578485 0.131462 0.725915 C\n0.078485 0.868538 0.774085 C\n0.421515 0.868538 0.274085 C\n0.921515 0.131462 0.225915 C\n0.347824 0.233629 0.458295 C\n0.847824 0.766371 0.041705 C\n0.652176 0.766371 0.541705 C\n0.152176 0.233629 0.958295 C\n0.633787 0.204877 0.854175 N\n0.133787 0.795123 0.645825 N\n0.366213 0.795123 0.145825 N\n0.866213 0.204877 0.354175 N\n0.258934 0.368326 0.434461 N\n0.758934 0.631674 0.065539 N\n0.741066 0.631674 0.565539 N\n0.241066 0.368326 0.934461 N\n0.066274 0.597029 0.414994 O\n0.566274 0.402971 0.085006 O\n0.933726 0.402971 0.585006 O\n0.433726 0.597029 0.914994 O\n",
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{
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"structure_string": "Sr2 Fe4 Se8 O24\n1.0\n-5.463677 7.222027 -0.220397\n-5.463599 -7.221969 0.220365\n5.463659 0.014224 7.293037\nSr Fe Se O\n2 4 8 24\ndirect\n0.750012 0.250012 0.500006 Sr\n0.250008 0.750012 0.500007 Sr\n0.749968 0.749952 0.499946 Fe\n0.250007 0.250005 0.499998 Fe\n0.500044 0.000046 0.000013 Fe\n0.999953 0.499951 0.000005 Fe\n0.844279 0.933567 0.277732 Se\n0.344162 0.433450 0.277723 Se\n0.655727 0.566447 0.722275 Se\n0.155827 0.066548 0.722271 Se\n0.704240 0.407951 0.112215 Se\n0.204339 0.907910 0.112274 Se\n0.295645 0.592063 0.887714 Se\n0.795750 0.092012 0.887776 Se\n0.823344 0.591555 0.914781 O\n0.323241 0.091447 0.914784 O\n0.676662 0.908458 0.085225 O\n0.176767 0.408565 0.085225 O\n0.680455 0.570243 0.250690 O\n0.179874 0.070132 0.250000 O\n0.320131 0.429866 0.749981 O\n0.819556 0.929764 0.749302 O\n0.809315 0.241085 0.805635 O\n0.309282 0.741009 0.805366 O\n0.064351 0.496075 0.805370 O\n0.564544 0.996314 0.805648 O\n0.435644 0.003930 0.194649 O\n0.935438 0.503682 0.194359 O\n0.690679 0.258913 0.194365 O\n0.190709 0.758984 0.194638 O\n0.518521 0.336484 0.589817 O\n0.018515 0.836652 0.589802 O\n0.753163 0.571292 0.589805 O\n0.253339 0.071307 0.589815 O\n0.746853 0.928724 0.410209 O\n0.246675 0.428701 0.410185 O\n0.981492 0.163525 0.410185 O\n0.481488 0.663368 0.410206 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Se-Sr",
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"volume": 575.575950982088,
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"formula_full": "Sr2 Fe4 Se8 O24",
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"energy": -247.0652508,
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"spacegroup": 10
},
{
"id": "mp-743601",
"created_at": "2022-09-04T14:43:59.199155Z",
"structure_string": "Ca2 Fe2 Sn2 P6 O24\n1.0\n7.837829 -4.357980 0.000000\n7.837829 4.357980 0.000000\n5.414710 0.000000 7.148739\nCa Fe Sn P O\n2 2 2 6 24\ndirect\n0.997191 0.997191 0.997191 Ca\n0.497191 0.497191 0.497191 Ca\n0.352265 0.352265 0.352265 Fe\n0.852265 0.852265 0.852265 Fe\n0.147576 0.147576 0.147576 Sn\n0.647576 0.647576 0.647576 Sn\n0.748228 0.045150 0.460443 P\n0.045150 0.460443 0.748228 P\n0.460443 0.748228 0.045150 P\n0.545150 0.248228 0.960443 P\n0.960443 0.545150 0.248228 P\n0.248228 0.960443 0.545150 P\n0.291711 0.121794 0.508347 O\n0.508347 0.291711 0.121794 O\n0.917751 0.064270 0.270650 O\n0.121794 0.508347 0.291711 O\n0.791711 0.008347 0.621794 O\n0.580107 0.229522 0.438116 O\n0.064270 0.270650 0.917751 O\n0.229522 0.438116 0.580107 O\n0.438116 0.580107 0.229522 O\n0.383484 0.211474 0.981921 O\n0.729522 0.080107 0.938116 O\n0.981921 0.383484 0.211474 O\n0.008347 0.621794 0.791711 O\n0.270650 0.917751 0.064270 O\n0.621794 0.791711 0.008347 O\n0.564270 0.417751 0.770650 O\n0.770650 0.564270 0.417751 O\n0.938116 0.729522 0.080107 O\n0.417751 0.770650 0.564270 O\n0.211474 0.981921 0.383484 O\n0.883484 0.481921 0.711474 O\n0.080107 0.938116 0.729522 O\n0.481921 0.711474 0.883484 O\n0.711474 0.883484 0.481921 O\n",
"nsites": 36,
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],
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"density": 3.39715270464786,
"density_atomic": 0.0737160484603712,
"volume": 488.3604147521979,
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"formula_full": "Ca2 Fe2 Sn2 P6 O24",
"formula_reduced": "CaFeSn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -275.65872444,
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"updated_at": "2021-11-28T01:36:11.579000Z",
"spacegroup": 161
},
{
"id": "mp-753018",
"created_at": "2022-09-04T14:43:11.477274Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n6.278736 0.000000 0.000000\n1.045280 6.626035 0.000000\n2.984921 1.332305 6.287486\nLi Fe P O\n2 2 4 14\ndirect\n0.937720 0.327129 0.186009 Li\n0.062280 0.672871 0.813991 Li\n0.742166 0.187898 0.901105 Fe\n0.257834 0.812102 0.098895 Fe\n0.225731 0.177128 0.758495 P\n0.364927 0.366361 0.300563 P\n0.635073 0.633639 0.699437 P\n0.774269 0.822872 0.241505 P\n0.945852 0.972969 0.232444 O\n0.385347 0.068905 0.875580 O\n0.402294 0.256767 0.519928 O\n0.187048 0.258820 0.280777 O\n0.063277 0.353968 0.854713 O\n0.620408 0.345471 0.132748 O\n0.699013 0.403287 0.683200 O\n0.300987 0.596713 0.316800 O\n0.379592 0.654529 0.867252 O\n0.936723 0.646032 0.145287 O\n0.812952 0.741180 0.719223 O\n0.597706 0.743233 0.480072 O\n0.614653 0.931095 0.124420 O\n0.054148 0.027031 0.767556 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.0055791660594386,
"density_atomic": 0.08410459065285536,
"volume": 261.57906279819815,
"volume_molar": 7.160299709271039,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
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"spacegroup": 2
},
{
"id": "mp-1174631",
"created_at": "2022-09-04T14:42:21.637557Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-5.135440 0.000000 0.000000\n-0.885844 -7.609353 0.000000\n2.520686 3.467669 6.409097\nLi Mn Co O\n8 2 4 14\ndirect\n0.508194 0.214034 0.077970 Li\n0.505866 0.485630 0.493464 Li\n0.501433 0.645296 0.215636 Li\n0.502402 0.927404 0.643851 Li\n0.500803 0.075174 0.364726 Li\n0.485634 0.354228 0.773914 Li\n0.497879 0.789316 0.930914 Li\n0.995031 0.285062 0.428061 Li\n0.004045 0.003131 0.005081 Mn\n0.999445 0.428076 0.143763 Mn\n0.998300 0.572006 0.856922 Co\n0.011697 0.873255 0.296823 Co\n0.987280 0.149021 0.703281 Co\n0.000627 0.706086 0.567999 Co\n0.216361 0.972454 0.822099 O\n0.223500 0.245026 0.227468 O\n0.219374 0.400159 0.961328 O\n0.231331 0.657339 0.376585 O\n0.237648 0.839581 0.109047 O\n0.239929 0.089320 0.531710 O\n0.220359 0.548587 0.689615 O\n0.771278 0.468311 0.311349 O\n0.779999 0.759998 0.770094 O\n0.769513 0.886676 0.468612 O\n0.777374 0.185521 0.913379 O\n0.752374 0.311711 0.611437 O\n0.789187 0.603686 0.039278 O\n0.773138 0.023913 0.165596 O\n",
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"elements": [
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"Co",
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],
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"density_atomic": 0.11179845340739158,
"volume": 250.45069181743057,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"energy": -183.18956276,
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"spacegroup": 1
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{
"id": "mp-1226541",
"created_at": "2022-09-04T14:42:39.284365Z",
"structure_string": "Cs2 Zr1 Fe2 Mo6 O24\n1.0\n8.792183 0.000000 0.000000\n-1.457745 8.672637 0.000000\n-1.397117 -1.686575 8.554273\nCs Zr Fe Mo O\n2 1 2 6 24\ndirect\n0.175040 0.175339 0.178519 Cs\n0.824960 0.824661 0.821481 Cs\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.676456 0.209029 0.231318 Mo\n0.208372 0.222634 0.666783 Mo\n0.222847 0.676638 0.217969 Mo\n0.323544 0.790971 0.768682 Mo\n0.791628 0.777366 0.333217 Mo\n0.777153 0.323362 0.782031 Mo\n0.548849 0.157537 0.364891 O\n0.158685 0.360613 0.544184 O\n0.357642 0.546116 0.166169 O\n0.451151 0.842463 0.635109 O\n0.841315 0.639387 0.455816 O\n0.642358 0.453884 0.833831 O\n0.865661 0.317632 0.338034 O\n0.311988 0.331214 0.860880 O\n0.336172 0.866154 0.320208 O\n0.134339 0.682368 0.661966 O\n0.688012 0.668786 0.139120 O\n0.663828 0.133846 0.679792 O\n0.702447 0.040229 0.113239 O\n0.038329 0.104051 0.691638 O\n0.108031 0.700923 0.047355 O\n0.297553 0.959771 0.886761 O\n0.961671 0.895949 0.308362 O\n0.891969 0.299077 0.952645 O\n0.572748 0.326480 0.112595 O\n0.330417 0.108992 0.569208 O\n0.105484 0.574440 0.334371 O\n0.427252 0.673520 0.887405 O\n0.669583 0.891008 0.430792 O\n0.894516 0.425560 0.665629 O\n",
"nsites": 35,
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"Zr",
"Fe",
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],
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"formula_full": "Cs2 Zr1 Fe2 Mo6 O24",
"formula_reduced": "Cs2ZrFe2(MoO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -286.74511619,
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"spacegroup": 2
},
{
"id": "mp-1182657",
"created_at": "2022-09-04T14:41:34.540104Z",
"structure_string": "Ca2 B6 O20\n1.0\n6.298729 0.000000 0.000000\n-2.355224 7.682246 0.000000\n-1.817887 -1.735587 9.149722\nCa B O\n2 6 20\ndirect\n0.339433 0.281581 0.391915 Ca\n0.660567 0.718419 0.608085 Ca\n0.376826 0.207171 0.921234 B\n0.623174 0.792829 0.078766 B\n0.450590 0.307817 0.703448 B\n0.549410 0.692183 0.296552 B\n0.284217 0.979117 0.696675 B\n0.715783 0.020883 0.303325 B\n0.480071 0.342411 0.854672 O\n0.519929 0.657589 0.145328 O\n0.312123 0.032339 0.854238 O\n0.687877 0.967661 0.145762 O\n0.338508 0.133326 0.624235 O\n0.661492 0.866674 0.375765 O\n0.327218 0.249974 0.053147 O\n0.672782 0.750026 0.946853 O\n0.892383 0.223467 0.738648 O\n0.107617 0.776533 0.261352 O\n0.517273 0.434482 0.626412 O\n0.482727 0.565518 0.373588 O\n0.410020 0.861324 0.665563 O\n0.589980 0.138676 0.334437 O\n0.061990 0.849003 0.633080 O\n0.938010 0.150997 0.366920 O\n0.040459 0.059390 0.053477 O\n0.959541 0.940610 0.946523 O\n0.983707 0.363112 0.700106 O\n0.016293 0.636888 0.299894 O\n",
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"formula_full": "Ca2 B6 O20",
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"spacegroup": 2
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{
"id": "mp-23048",
"created_at": "2022-09-04T14:46:42.112302Z",
"structure_string": "Cs2 Mn2 Br6\n1.0\n3.929389 -6.805902 0.000000\n3.929389 6.805902 0.000000\n0.000000 0.000000 6.596405\nCs Mn Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.157286 0.842714 0.250000 Br\n0.842714 0.685427 0.750000 Br\n0.157286 0.314573 0.250000 Br\n0.842714 0.157286 0.750000 Br\n0.314573 0.157286 0.750000 Br\n0.685427 0.842714 0.250000 Br\n",
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"formula_full": "Cs2 Mn2 Br6",
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{
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{
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