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{
"id": "mp-1219594",
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{
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{
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"structure_string": "Ca2 W9 O13\n1.0\n3.296454 0.000000 0.000000\n0.524807 5.479698 0.000000\n1.236106 0.095136 18.369200\nCa W O\n2 9 13\ndirect\n0.678867 0.568104 0.769782 Ca\n0.321133 0.431896 0.230218 Ca\n0.000000 0.000000 0.500000 W\n0.723331 0.675423 0.958013 W\n0.276669 0.324577 0.041987 W\n0.770863 0.507072 0.570125 W\n0.229137 0.492928 0.429875 W\n0.167139 0.133160 0.873172 W\n0.832861 0.866840 0.126828 W\n0.335812 0.099351 0.662233 W\n0.664188 0.900649 0.337767 W\n0.000000 0.000000 0.000000 O\n0.223736 0.280630 0.765542 O\n0.776264 0.719370 0.234458 O\n0.633572 0.387087 0.887665 O\n0.366428 0.612913 0.112335 O\n0.715975 0.875488 0.861389 O\n0.284025 0.124512 0.138611 O\n0.849469 0.895051 0.698494 O\n0.150531 0.104949 0.301506 O\n0.252295 0.469171 0.636066 O\n0.747705 0.530829 0.363934 O\n0.496745 0.883159 0.565726 O\n0.503255 0.116841 0.434274 O\n",
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},
{
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"structure_string": "Y10 Si3 Ge3\n1.0\n4.246393 -7.354968 0.000000\n4.246393 7.354968 0.000000\n0.000000 0.000000 6.395457\nY Si Ge\n10 3 3\ndirect\n0.333333 0.666667 0.252503 Y\n0.666667 0.333333 0.252503 Y\n0.666667 0.333333 0.747497 Y\n0.333333 0.666667 0.747497 Y\n0.000000 0.754612 0.000000 Y\n0.245388 0.245388 0.000000 Y\n0.754612 0.000000 0.000000 Y\n0.000000 0.245142 0.500000 Y\n0.754858 0.754858 0.500000 Y\n0.245142 0.000000 0.500000 Y\n0.000000 0.608320 0.500000 Si\n0.391680 0.391680 0.500000 Si\n0.608320 0.000000 0.500000 Si\n0.000000 0.391640 0.000000 Ge\n0.608360 0.608360 0.000000 Ge\n0.391640 0.000000 0.000000 Ge\n",
"nsites": 16,
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"formula_full": "Y10 Si3 Ge3",
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{
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"created_at": "2022-09-04T14:48:12.369248Z",
"structure_string": "Al2 Co1 Os1\n1.0\n0.000000 2.957206 2.957206\n2.957206 0.000000 2.957206\n2.957206 2.957206 0.000000\nAl Co Os\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Os\n",
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"spacegroup": 225
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{
"id": "mp-1232991",
"created_at": "2022-09-04T14:48:12.410525Z",
"structure_string": "Li1 V4 O10\n1.0\n6.651411 0.107875 -0.008648\n1.335732 6.387163 0.365997\n-0.778535 -0.309281 5.704375\nLi V O\n1 4 10\ndirect\n0.500000 0.500000 0.000000 Li\n0.202156 0.709364 0.562120 V\n0.797844 0.290636 0.437880 V\n0.656713 0.809949 0.406201 V\n0.343287 0.190051 0.593799 V\n0.942861 0.801654 0.435174 O\n0.057139 0.198346 0.564826 O\n0.381193 0.884508 0.521101 O\n0.618807 0.115492 0.478899 O\n0.217179 0.676520 0.845665 O\n0.782821 0.323480 0.154335 O\n0.591571 0.768471 0.128766 O\n0.408429 0.231529 0.871234 O\n0.293852 0.456962 0.448588 O\n0.706148 0.543038 0.551412 O\n",
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"elements": [
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],
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"density_atomic": 0.06193140824878163,
"volume": 242.20343803170493,
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"formula_full": "Li1 V4 O10",
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{
"id": "mp-758269",
"created_at": "2022-09-04T14:48:12.369810Z",
"structure_string": "Ba8 In6 O17\n1.0\n6.199724 0.000000 0.000000\n-0.004538 6.237472 0.000000\n-0.006531 -3.110385 14.828707\nBa In O\n8 6 17\ndirect\n0.757758 0.191463 0.863558 Ba\n0.733318 0.035762 0.589506 Ba\n0.266682 0.964238 0.410494 Ba\n0.242242 0.808537 0.136442 Ba\n0.731841 0.446561 0.411084 Ba\n0.757190 0.328068 0.137151 Ba\n0.242810 0.671932 0.862849 Ba\n0.268159 0.553439 0.588916 Ba\n0.775218 0.869159 0.281378 In\n0.734033 0.765258 0.999911 In\n0.265967 0.234742 0.000089 In\n0.224782 0.130841 0.718622 In\n0.777685 0.586312 0.718679 In\n0.222315 0.413688 0.281321 In\n0.500000 0.500000 0.000000 O\n0.697096 0.027222 0.415488 O\n0.504669 0.354323 0.721502 O\n0.806871 0.751923 0.135995 O\n0.193129 0.248077 0.864005 O\n0.002738 0.341015 0.679869 O\n0.302904 0.972778 0.584512 O\n0.805094 0.617814 0.863336 O\n0.495331 0.645677 0.278498 O\n0.500000 0.000000 0.000000 O\n0.695986 0.612077 0.585109 O\n0.001521 0.867280 0.734768 O\n0.000000 0.000000 0.000000 O\n0.997262 0.658985 0.320131 O\n0.304014 0.387923 0.414891 O\n0.194906 0.382186 0.136664 O\n0.998479 0.132720 0.265232 O\n",
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{
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"structure_string": "H24 Pd2 I16 N8\n1.0\n8.696905 0.000000 0.000000\n0.000000 9.635081 0.000000\n0.000000 2.515791 12.979606\nH Pd I N\n24 2 16 8\ndirect\n0.504918 0.737852 0.170331 H\n0.004918 0.262148 0.829669 H\n0.495082 0.262148 0.829669 H\n0.995082 0.737852 0.170331 H\n0.527831 0.671058 0.295348 H\n0.027831 0.328942 0.704652 H\n0.472169 0.328942 0.704652 H\n0.972169 0.671058 0.295348 H\n0.624742 0.605246 0.206607 H\n0.124742 0.394754 0.793393 H\n0.375258 0.394754 0.793393 H\n0.875258 0.605246 0.206607 H\n0.605357 0.071653 0.281029 H\n0.105357 0.928347 0.718971 H\n0.394643 0.928347 0.718971 H\n0.894643 0.071653 0.281029 H\n0.525286 0.029652 0.177279 H\n0.025286 0.970348 0.822721 H\n0.474714 0.970348 0.822721 H\n0.974714 0.029652 0.177279 H\n0.484868 0.936855 0.292837 H\n0.984868 0.063145 0.707163 H\n0.515132 0.063145 0.707163 H\n0.015132 0.936855 0.292837 H\n0.750000 0.845710 0.236055 Pd\n0.250000 0.154290 0.763945 Pd\n0.750000 0.210662 0.592911 I\n0.250000 0.789338 0.407089 I\n0.750000 0.895080 0.554421 I\n0.250000 0.104920 0.445579 I\n0.750000 0.609126 0.528856 I\n0.250000 0.390874 0.471144 I\n0.750000 0.081608 0.955443 I\n0.250000 0.918392 0.044557 I\n0.750000 0.792303 0.910217 I\n0.250000 0.207697 0.089783 I\n0.750000 0.501163 0.868659 I\n0.250000 0.498837 0.131341 I\n0.750000 0.388852 0.117434 I\n0.250000 0.611148 0.882566 I\n0.750000 0.307545 0.337384 I\n0.250000 0.692455 0.662616 I\n0.583544 0.697230 0.225643 N\n0.083544 0.302770 0.774357 N\n0.416456 0.302770 0.774357 N\n0.916456 0.697230 0.225643 N\n0.572374 0.987650 0.247567 N\n0.072374 0.012350 0.752433 N\n0.427626 0.012350 0.752433 N\n0.927626 0.987650 0.247567 N\n",
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{
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"created_at": "2022-09-04T14:48:12.377993Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n5.557385 0.000000 0.000000\n-2.777807 4.843774 0.000000\n-0.069573 -3.085289 22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.763951 0.213856 0.845916 Sr\n0.246396 0.393163 0.954516 La\n0.749973 0.796636 0.651438 La\n0.292318 0.031247 0.743993 La\n0.749631 0.394822 0.448430 La\n0.248783 0.602819 0.553047 La\n0.747458 0.993655 0.249202 La\n0.248421 0.202219 0.352565 La\n0.735922 0.587391 0.051024 La\n0.247850 0.801399 0.152174 La\n0.469927 0.583599 0.797175 Mg\n0.029482 0.811537 0.905147 Ga\n0.000679 0.398967 0.701420 Ga\n0.999953 0.999867 0.500478 Ga\n0.501614 0.202381 0.598146 Ga\n0.999363 0.598958 0.300313 Ga\n0.498635 0.798784 0.400623 Ga\n0.998909 0.198730 0.100914 Ga\n0.497904 0.398441 0.200840 Ga\n0.504631 0.005297 0.999016 Ga\n0.731019 0.384675 0.933783 O\n0.697927 0.830801 0.953754 O\n0.756968 0.972101 0.737137 O\n0.728980 0.452559 0.758262 O\n0.189090 0.815919 0.965969 O\n0.780199 0.362933 0.644391 O\n0.262522 0.765654 0.840930 O\n0.754428 0.566723 0.532657 O\n0.238215 0.226284 0.868910 O\n0.708096 0.029056 0.558769 O\n0.228645 0.423670 0.750245 O\n0.797722 0.974764 0.440529 O\n0.293980 0.371039 0.637826 O\n0.750717 0.167081 0.333065 O\n0.258192 0.837025 0.663587 O\n0.704475 0.627915 0.358472 O\n0.204118 0.022304 0.558279 O\n0.797981 0.574103 0.240201 O\n0.297247 0.975838 0.439968 O\n0.747446 0.766502 0.133878 O\n0.252104 0.434995 0.466530 O\n0.703555 0.229079 0.157735 O\n0.204646 0.626247 0.358866 O\n0.797792 0.168192 0.039752 O\n0.296873 0.574780 0.240642 O\n0.251718 0.033451 0.266373 O\n0.202536 0.225012 0.159812 O\n0.295089 0.169874 0.043034 O\n0.259321 0.631498 0.066790 O\n",
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{
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"structure_string": "Mg6 Co1 C1\n1.0\n4.070075 -4.527124 0.000000\n4.070075 4.527124 0.000000\n0.000000 0.000000 3.835783\nMg Co C\n6 1 1\ndirect\n0.395237 0.109158 0.500000 Mg\n0.890842 0.604763 0.500000 Mg\n0.203788 0.435002 0.000000 Mg\n0.564998 0.796212 0.000000 Mg\n0.713128 0.286872 0.000000 Mg\n0.090989 0.909011 0.000000 Mg\n0.896832 0.103168 0.500000 Co\n0.244190 0.755810 0.500000 C\n",
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],
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"formula_full": "Mg6 Co1 C1",
"formula_reduced": "Mg6CoC",
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"updated_at": "2021-11-28T01:38:34.027000Z",
"spacegroup": 38
},
{
"id": "mp-1236143",
"created_at": "2022-09-04T14:48:12.496030Z",
"structure_string": "Li1 Nb2 P2 O10\n1.0\n4.147202 -0.056400 -0.056400\n-0.086920 6.647371 0.107463\n-0.086920 0.107463 6.647371\nLi Nb P O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.242607 0.737656 0.737656 Nb\n0.757393 0.262344 0.262344 Nb\n0.500000 0.753144 0.246856 P\n0.500000 0.246856 0.753144 P\n0.704574 0.563548 0.248624 O\n0.718261 0.945176 0.241727 O\n0.193974 0.246857 0.246857 O\n0.806026 0.753143 0.753143 O\n0.718261 0.241727 0.945176 O\n0.704574 0.248624 0.563548 O\n0.295426 0.751376 0.436452 O\n0.281739 0.054824 0.758273 O\n0.295426 0.436452 0.751376 O\n0.281739 0.758273 0.054824 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.760007502735877,
"density_atomic": 0.08190337093858743,
"volume": 183.14264514518285,
"volume_molar": 7.352738588153478,
"formula_full": "Li1 Nb2 P2 O10",
"formula_reduced": "LiNb2(PO5)2",
"formula_anonymous": "AB2C2D10",
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"energy_per_atom": -8.282251528666666,
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"updated_at": "2021-11-28T01:38:31.665000Z",
"spacegroup": 12
},
{
"id": "mp-757478",
"created_at": "2022-09-04T14:48:12.496739Z",
"structure_string": "Li4 Mn3 Cr3 Fe2 O16\n1.0\n2.912755 5.061534 0.000000\n-2.912755 5.061534 0.000000\n0.000000 0.065967 9.542608\nLi Mn Cr Fe O\n4 3 3 2 16\ndirect\n0.668873 0.668873 0.892431 Li\n0.996862 0.996862 0.997819 Li\n0.998052 0.998052 0.496203 Li\n0.333721 0.333721 0.392052 Li\n0.829942 0.829942 0.215652 Mn\n0.169987 0.659545 0.715678 Mn\n0.659545 0.169987 0.715678 Mn\n0.340270 0.827787 0.213503 Cr\n0.827787 0.340270 0.213503 Cr\n0.169142 0.169142 0.715059 Cr\n0.664357 0.664357 0.492583 Fe\n0.332063 0.332063 0.994757 Fe\n0.323438 0.833038 0.602393 O\n0.517723 0.517723 0.332416 O\n0.671690 0.671690 0.105964 O\n0.995901 0.995901 0.309329 O\n0.996099 0.996099 0.810192 O\n0.833038 0.323438 0.602393 O\n0.519203 0.962515 0.332954 O\n0.962515 0.519203 0.332954 O\n0.159626 0.159626 0.103767 O\n0.836607 0.836607 0.605174 O\n0.038996 0.483344 0.832683 O\n0.483344 0.038996 0.832683 O\n0.337239 0.337239 0.609288 O\n0.161426 0.671459 0.103397 O\n0.481404 0.481404 0.833337 O\n0.671459 0.161426 0.103397 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.226964679819784,
"density_atomic": 0.09951185841542426,
"volume": 281.37350106668316,
"volume_molar": 6.0516815341342,
"formula_full": "Li4 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li4Mn3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.98026052,
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"updated_at": "2021-11-28T01:38:33.985000Z",
"spacegroup": 8
}
]
}