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{
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{
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"structure_string": "B10 N2 O24\n1.0\n9.572865 0.000000 0.000000\n0.000000 7.470310 0.000000\n0.000000 6.220978 7.816384\nB N O\n10 2 24\ndirect\n0.253606 0.816503 0.579709 B\n0.746394 0.816503 0.079709 B\n0.494646 0.892873 0.478544 B\n0.505354 0.892873 0.978544 B\n0.462748 0.624365 0.765873 B\n0.537252 0.624365 0.265873 B\n0.035255 0.982104 0.572725 B\n0.964745 0.982104 0.072725 B\n0.027543 0.704180 0.533982 B\n0.972457 0.704180 0.033982 B\n0.722746 0.023025 0.339118 N\n0.277254 0.023025 0.839118 N\n0.362735 0.946965 0.438299 O\n0.637265 0.946965 0.938299 O\n0.557952 0.735073 0.630941 O\n0.442048 0.735073 0.130941 O\n0.326145 0.660859 0.748383 O\n0.673855 0.660859 0.248383 O\n0.174175 0.987828 0.577764 O\n0.825825 0.987828 0.077764 O\n0.954424 0.848118 0.556723 O\n0.045576 0.848118 0.056723 O\n0.169180 0.684406 0.550030 O\n0.830820 0.684406 0.050030 O\n0.595143 0.042144 0.326574 O\n0.404857 0.042144 0.826574 O\n0.514257 0.463789 0.938992 O\n0.485743 0.463789 0.438992 O\n0.961849 0.148035 0.583861 O\n0.038151 0.148035 0.083861 O\n0.950553 0.594661 0.490515 O\n0.049447 0.594661 0.990515 O\n0.827073 0.168603 0.555595 O\n0.172927 0.168603 0.055595 O\n0.653831 0.439969 0.952372 O\n0.346169 0.439969 0.452372 O\n",
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"elements": [
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"formula_full": "B10 N2 O24",
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"energy": -250.38591114,
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{
"id": "mp-1097429",
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"structure_string": "Ca1 Sn1 Pd2\n1.0\n-5.011081 5.981352 8.462310\n5.011081 -5.981352 8.462310\n5.011081 5.981352 -8.462310\nCa Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.247980 0.247980 Pd\n0.000000 0.752020 0.752020 Pd\n",
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{
"id": "mp-778204",
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"structure_string": "Li2 V6 P6 H4 O24\n1.0\n6.235824 6.025812 0.000000\n-6.235824 6.025812 0.000000\n0.000000 2.858247 6.043229\nLi V P H O\n2 6 6 4 24\ndirect\n0.488893 0.511107 0.750000 Li\n0.511107 0.488893 0.250000 Li\n0.867898 0.542551 0.882952 V\n0.542551 0.867898 0.382952 V\n0.787079 0.212921 0.750000 V\n0.212921 0.787079 0.250000 V\n0.457449 0.132102 0.617048 V\n0.132102 0.457449 0.117048 V\n0.600003 0.820248 0.895931 P\n0.820248 0.600003 0.395931 P\n0.176286 0.823714 0.750000 P\n0.823714 0.176286 0.250000 P\n0.179752 0.399997 0.604069 P\n0.399997 0.179752 0.104069 P\n0.874835 0.878214 0.812557 H\n0.878214 0.874835 0.312557 H\n0.121786 0.125165 0.687443 H\n0.125165 0.121786 0.187443 H\n0.995118 0.789446 0.765272 O\n0.763268 0.934638 0.852760 O\n0.789446 0.995118 0.265272 O\n0.934638 0.763268 0.352760 O\n0.537077 0.889723 0.699977 O\n0.635099 0.642612 0.924006 O\n0.824424 0.477459 0.615785 O\n0.889723 0.537077 0.199977 O\n0.642612 0.635099 0.424006 O\n0.477459 0.824424 0.115785 O\n0.212331 0.717303 0.959146 O\n0.282697 0.787669 0.540854 O\n0.717303 0.212331 0.459146 O\n0.787669 0.282697 0.040854 O\n0.522541 0.175576 0.884215 O\n0.357388 0.364901 0.575994 O\n0.110277 0.462923 0.800023 O\n0.175576 0.522541 0.384215 O\n0.364901 0.357388 0.075994 O\n0.462923 0.110277 0.300023 O\n0.065362 0.236732 0.647240 O\n0.210554 0.004882 0.734728 O\n0.236732 0.065362 0.147240 O\n0.004882 0.210554 0.234728 O\n",
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"formula_full": "Li2 V6 P6 H4 O24",
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{
"id": "mp-1046811",
"created_at": "2022-09-04T14:47:58.109493Z",
"structure_string": "Sr4 Y2 Al2 W4 O14\n1.0\n-2.813858 2.908832 11.542038\n2.813858 -2.908832 11.542038\n2.813858 2.908832 -11.542038\nSr Y Al W O\n4 2 2 4 14\ndirect\n0.806932 0.840226 0.969668 Sr\n0.193068 0.162737 0.033295 Sr\n0.629442 0.662737 0.969668 Sr\n0.370558 0.340226 0.033295 Sr\n0.500000 0.478682 0.978682 Y\n0.000000 0.978682 0.978682 Y\n0.173448 0.757513 0.430961 Al\n0.826552 0.257513 0.584065 Al\n0.945939 0.423601 0.479687 W\n0.054061 0.533748 0.477663 W\n0.556085 0.033748 0.479687 W\n0.443915 0.923601 0.477663 W\n0.918224 0.567990 0.986214 O\n0.081776 0.067990 0.649766 O\n0.731014 0.711439 0.590327 O\n0.268986 0.859313 0.980425 O\n0.378888 0.359313 0.590327 O\n0.621112 0.211439 0.980425 O\n0.118761 0.094712 0.363194 O\n0.881239 0.244433 0.975951 O\n0.768482 0.744433 0.363194 O\n0.231518 0.594712 0.975951 O\n0.377846 0.769485 0.513967 O\n0.622154 0.136121 0.391639 O\n0.244482 0.636121 0.513967 O\n0.755518 0.269485 0.391639 O\n",
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"formula_full": "Sr4 Y2 Al2 W4 O14",
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{
"id": "mp-1046445",
"created_at": "2022-09-04T14:47:57.793959Z",
"structure_string": "Sr2 Mg2 Fe2 P4 O16\n1.0\n5.478026 -0.013833 -1.107846\n-1.452287 6.184618 -2.393995\n-0.034675 0.065424 9.504693\nSr Mg Fe P O\n2 2 2 4 16\ndirect\n0.256800 0.799179 0.052628 Sr\n0.743200 0.200821 0.947372 Sr\n0.996587 0.401374 0.647944 Mg\n0.003413 0.598626 0.352056 Mg\n0.630395 0.845071 0.555670 Fe\n0.369605 0.154929 0.444330 Fe\n0.389233 0.421290 0.233513 P\n0.610767 0.578710 0.766487 P\n0.845155 0.025780 0.302167 P\n0.154845 0.974220 0.697833 P\n0.826671 0.552956 0.885123 O\n0.651800 0.476533 0.207844 O\n0.661394 0.807756 0.766958 O\n0.955000 0.114964 0.685090 O\n0.348200 0.523467 0.792156 O\n0.011967 0.735872 0.582840 O\n0.988033 0.264128 0.417160 O\n0.247794 0.998477 0.866589 O\n0.338606 0.192244 0.233042 O\n0.752206 0.001523 0.133411 O\n0.173329 0.447044 0.114877 O\n0.372391 0.584988 0.393998 O\n0.627609 0.415012 0.606002 O\n0.622137 0.950840 0.362217 O\n0.045000 0.885036 0.314910 O\n0.377863 0.049160 0.637783 O\n",
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"formula_full": "Sr2 Mg2 Fe2 P4 O16",
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{
"id": "mp-758088",
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"structure_string": "Ba6 Bi6 O17\n1.0\n-3.169017 4.347753 9.512677\n3.169017 -4.347753 9.512677\n3.169017 4.347753 -9.512677\nBa Bi O\n6 6 17\ndirect\n0.500000 0.000000 0.500000 Ba\n0.177607 0.677607 0.500000 Ba\n0.331918 0.331918 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.668082 0.668082 0.000000 Ba\n0.822393 0.322393 0.500000 Ba\n0.248188 0.500000 0.748188 Bi\n0.082796 0.834279 0.248517 Bi\n0.751812 0.500000 0.251812 Bi\n0.585762 0.834279 0.751483 Bi\n0.414238 0.165721 0.248517 Bi\n0.917204 0.165721 0.751483 Bi\n0.160945 0.669543 0.996453 O\n0.160945 0.164491 0.491402 O\n0.332453 0.832453 0.500000 O\n0.500000 0.500000 0.000000 O\n0.167561 0.167561 0.000000 O\n0.673090 0.669543 0.508598 O\n0.673090 0.164491 0.003547 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.326910 0.835509 0.996453 O\n0.326910 0.330457 0.491402 O\n0.832439 0.832439 0.000000 O\n0.667547 0.167547 0.500000 O\n0.000000 0.500000 0.000000 O\n0.839055 0.835509 0.508598 O\n0.839055 0.330457 0.003547 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 524.2665804699216,
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"formula_full": "Ba6 Bi6 O17",
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{
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"structure_string": "Mg2 W4 O10\n1.0\n3.222584 0.000000 0.000000\n0.050837 5.234467 0.000000\n0.152517 1.141265 12.491658\nMg W O\n2 4 10\ndirect\n0.228204 0.097321 0.223577 Mg\n0.764715 0.895560 0.777318 Mg\n0.742321 0.597666 0.103963 W\n0.255913 0.398146 0.896302 W\n0.260618 0.424126 0.612220 W\n0.764202 0.584706 0.389141 W\n0.251807 0.618037 0.742548 O\n0.733038 0.382138 0.257442 O\n0.249962 0.350787 0.058166 O\n0.753110 0.657153 0.923693 O\n0.272355 0.347889 0.462470 O\n0.760067 0.652771 0.556154 O\n0.233645 0.810790 0.348551 O\n0.765502 0.197890 0.656664 O\n0.260884 0.084659 0.836667 O\n0.733606 0.931489 0.159216 O\n",
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"formula_full": "Mg2 W4 O10",
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{
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"structure_string": "Er1 Tm1 Ag2\n1.0\n0.000000 3.602906 3.602906\n3.602906 0.000000 3.602906\n3.602906 3.602906 0.000000\nEr Tm Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
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"structure_string": "Ta1 Mn2 Ga1\n1.0\n0.000000 2.998788 2.998788\n2.998788 0.000000 2.998788\n2.998788 2.998788 0.000000\nTa Mn Ga\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Ta\n0.499999 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ga\n",
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],
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"formula_full": "Ta1 Mn2 Ga1",
"formula_reduced": "TaMn2Ga",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:17.474000Z",
"spacegroup": 225
},
{
"id": "mp-773135",
"created_at": "2022-09-04T14:47:57.815027Z",
"structure_string": "Li6 Cu6 P4 O16\n1.0\n5.439021 0.000000 0.000000\n0.050082 6.226681 0.000000\n0.055132 0.001478 10.176704\nLi Cu P O\n6 6 4 16\ndirect\n0.154841 0.999745 0.253748 Li\n0.155601 0.998597 0.752650 Li\n0.329851 0.244956 0.504516 Li\n0.326712 0.249577 0.002095 Li\n0.671481 0.252549 0.753701 Li\n0.846121 0.500570 0.504851 Li\n0.661634 0.261678 0.249740 Cu\n0.821471 0.502746 0.004353 Cu\n0.662090 0.738036 0.252924 Cu\n0.662032 0.742418 0.755175 Cu\n0.335773 0.758152 0.504197 Cu\n0.331624 0.751308 0.000349 Cu\n0.832734 0.007729 0.997441 P\n0.830545 0.006010 0.503199 P\n0.174951 0.490406 0.748150 P\n0.177264 0.495231 0.253771 P\n0.841430 0.004475 0.349948 O\n0.098048 0.012274 0.558445 O\n0.835092 0.008916 0.844424 O\n0.096337 0.014931 0.053938 O\n0.684353 0.204518 0.554861 O\n0.677110 0.205356 0.045819 O\n0.316204 0.292590 0.802896 O\n0.305827 0.290149 0.310273 O\n0.180709 0.486325 0.101128 O\n0.911546 0.499468 0.311570 O\n0.176749 0.487875 0.594650 O\n0.901792 0.484373 0.795659 O\n0.302149 0.708907 0.298535 O\n0.293865 0.705397 0.796272 O\n0.704679 0.792483 0.549400 O\n0.699385 0.802256 0.048731 O\n",
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"formula_full": "Li6 Cu6 P4 O16",
"formula_reduced": "Li3Cu3(PO4)2",
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"updated_at": "2021-11-28T01:38:29.053000Z",
"spacegroup": 1
},
{
"id": "mp-1236061",
"created_at": "2022-09-04T14:47:57.818273Z",
"structure_string": "Li1 La2 Ti1 Cr1 O6\n1.0\n3.233762 1.507744 5.496429\n-2.696865 1.612923 5.147545\n0.356260 -3.243822 5.361054\nLi La Ti Cr O\n1 2 1 1 6\ndirect\n0.099415 0.228221 0.075994 Li\n0.329555 0.285515 0.298129 La\n0.770313 0.799272 0.776636 La\n0.980851 0.952537 0.003078 Ti\n0.504885 0.486890 0.514267 Cr\n0.634462 0.837940 0.229383 O\n0.906277 0.173281 0.666607 O\n0.203913 0.584526 0.895956 O\n0.098021 0.780162 0.299882 O\n0.737408 0.349106 0.142392 O\n0.353946 0.141599 0.728628 O\n",
"nsites": 11,
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],
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"density_atomic": 0.07263222276480714,
"volume": 151.44793290464855,
"volume_molar": 8.29127972511663,
"formula_full": "Li1 La2 Ti1 Cr1 O6",
"formula_reduced": "LiLa2TiCrO6",
"formula_anonymous": "ABCD2E6",
"energy": -92.01085017999998,
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"updated_at": "2021-11-28T01:38:18.739000Z",
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}
]
}