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{
"id": "mp-1215705",
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{
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"structure_string": "Li6 Fe2 O2 F6\n1.0\n1.490719 4.940597 0.000000\n-1.490719 4.940597 0.000000\n0.000000 1.826993 10.202348\nLi Fe O F\n6 2 2 6\ndirect\n0.252854 0.252854 0.884651 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.001118 0.001118 0.250968 Li\n0.747146 0.747146 0.115349 Li\n0.998882 0.998882 0.749032 Li\n0.260776 0.260776 0.382073 Fe\n0.739224 0.739224 0.617927 Fe\n0.123339 0.123339 0.567800 O\n0.876661 0.876661 0.432200 O\n0.128984 0.128984 0.061086 F\n0.379079 0.379079 0.175909 F\n0.373354 0.373354 0.704789 F\n0.871016 0.871016 0.938914 F\n0.620921 0.620921 0.824091 F\n0.626646 0.626646 0.295211 F\n",
"nsites": 16,
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"O",
"F"
],
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"density": 3.307402579144335,
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"volume": 150.28143934894038,
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"formula_full": "Li6 Fe2 O2 F6",
"formula_reduced": "Li3FeOF3",
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"spacegroup": 12
},
{
"id": "mp-626151",
"created_at": "2022-09-04T14:48:30.126879Z",
"structure_string": "Y2 H2 O4\n1.0\n3.670797 0.000000 0.000000\n0.000000 4.346052 0.000000\n0.000000 2.308730 5.695979\nY H O\n2 2 4\ndirect\n0.750000 0.353099 0.310695 Y\n0.250000 0.646901 0.689305 Y\n0.250000 0.888396 0.097706 H\n0.750000 0.111604 0.902294 H\n0.250000 0.214717 0.550208 O\n0.750000 0.785283 0.449792 O\n0.250000 0.683461 0.067535 O\n0.750000 0.316539 0.932465 O\n",
"nsites": 8,
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"elements": [
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"density": 4.455577324957717,
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"volume": 90.87065654608952,
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"formula_full": "Y2 H2 O4",
"formula_reduced": "YHO2",
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:39:43.645000Z",
"spacegroup": 11
},
{
"id": "mp-757971",
"created_at": "2022-09-04T14:48:25.852928Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.176621 0.000000 0.000000\n1.898122 4.826238 0.000000\n0.948492 2.377296 7.378787\nLi Cr O\n7 2 8\ndirect\n0.762806 0.237670 0.994631 Li\n0.276718 0.202055 0.202367 Li\n0.741402 0.038898 0.452263 Li\n0.261270 0.948260 0.562416 Li\n0.755080 0.499374 0.588715 Li\n0.711072 0.808964 0.802566 Li\n0.240239 0.770951 0.989114 Li\n0.713600 0.602326 0.235064 Cr\n0.275640 0.388680 0.762803 Cr\n0.838626 0.801678 0.039776 O\n0.518051 0.443419 0.171404 O\n0.961973 0.310216 0.378746 O\n0.543750 0.831136 0.365951 O\n0.479055 0.163287 0.633095 O\n0.002511 0.697084 0.631636 O\n0.500892 0.563293 0.802163 O\n0.163370 0.182817 0.972506 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 2.5273015386887323,
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"volume": 184.3486996528263,
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"formula_full": "Li7 Cr2 O8",
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"energy": -108.54164211,
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"updated_at": "2021-11-28T01:39:43.652000Z",
"spacegroup": 1
},
{
"id": "mp-1219689",
"created_at": "2022-09-04T14:48:28.548134Z",
"structure_string": "Rb24 Cu4 Ag4 O16\n1.0\n9.144978 0.000000 0.000000\n0.000000 9.144978 0.000000\n0.000000 0.000000 14.385692\nRb Cu Ag O\n24 4 4 16\ndirect\n0.033999 0.061677 0.748047 Rb\n0.966001 0.938323 0.248047 Rb\n0.061677 0.966001 0.498047 Rb\n0.938323 0.033999 0.998047 Rb\n0.439969 0.463925 0.751480 Rb\n0.560031 0.536075 0.251480 Rb\n0.463925 0.560031 0.501480 Rb\n0.536075 0.439969 0.001480 Rb\n0.447389 0.055080 0.749879 Rb\n0.552611 0.944920 0.249879 Rb\n0.055080 0.552611 0.499879 Rb\n0.944920 0.447389 0.999879 Rb\n0.026398 0.472319 0.749892 Rb\n0.973602 0.527681 0.249892 Rb\n0.472319 0.973602 0.499892 Rb\n0.527681 0.026398 0.999892 Rb\n0.341887 0.263604 0.358734 Rb\n0.658113 0.736396 0.858734 Rb\n0.263604 0.658113 0.108734 Rb\n0.736396 0.341887 0.608734 Rb\n0.236440 0.153603 0.141272 Rb\n0.763560 0.846397 0.641272 Rb\n0.153603 0.763560 0.891272 Rb\n0.846397 0.236440 0.391272 Rb\n0.762667 0.738532 0.084350 Cu\n0.237333 0.261468 0.584350 Cu\n0.738532 0.237333 0.834350 Cu\n0.261468 0.762667 0.334350 Cu\n0.760676 0.737195 0.415460 Ag\n0.239324 0.262805 0.915460 Ag\n0.737195 0.239324 0.165460 Ag\n0.262805 0.760676 0.665460 Ag\n0.735519 0.436346 0.830978 O\n0.264481 0.563654 0.330978 O\n0.436346 0.264481 0.580978 O\n0.563654 0.735519 0.080978 O\n0.039970 0.763100 0.669278 O\n0.960030 0.236900 0.169278 O\n0.763100 0.960030 0.419278 O\n0.236900 0.039970 0.919278 O\n0.486344 0.759741 0.666531 O\n0.513656 0.240259 0.166531 O\n0.759741 0.513656 0.416531 O\n0.240259 0.486344 0.916531 O\n0.738331 0.037309 0.834100 O\n0.261669 0.962691 0.334100 O\n0.037309 0.261669 0.584100 O\n0.962691 0.738331 0.084100 O\n",
"nsites": 48,
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"elements": [
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"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O-Rb",
"density": 4.130869746342962,
"density_atomic": 0.039897450957192986,
"volume": 1203.0843787865158,
"volume_molar": 15.094048906686576,
"formula_full": "Rb24 Cu4 Ag4 O16",
"formula_reduced": "Rb6CuAgO4",
"formula_anonymous": "ABC4D6",
"energy": -186.91028207,
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"updated_at": "2021-11-28T01:39:43.672000Z",
"spacegroup": 76
},
{
"id": "mp-1214333",
"created_at": "2022-09-04T14:48:29.234157Z",
"structure_string": "C48 Br8 F32\n1.0\n8.291710 0.000000 0.000000\n0.000000 12.468421 0.000000\n0.000000 2.919487 12.693436\nC Br F\n48 8 32\ndirect\n0.294594 0.673423 0.516347 C\n0.705406 0.326577 0.483653 C\n0.794595 0.326577 0.983653 C\n0.205406 0.673423 0.016347 C\n0.340363 0.572537 0.580861 C\n0.659637 0.427463 0.419139 C\n0.840363 0.427463 0.919139 C\n0.159637 0.572537 0.080861 C\n0.063201 0.524424 0.624711 C\n0.936799 0.475576 0.375289 C\n0.563201 0.475576 0.875289 C\n0.436799 0.524424 0.124711 C\n0.511268 0.818930 0.507650 C\n0.488732 0.181070 0.492350 C\n0.011268 0.181070 0.992350 C\n0.988732 0.818930 0.007650 C\n0.226758 0.497908 0.634711 C\n0.773242 0.502092 0.365289 C\n0.726758 0.502092 0.865289 C\n0.273242 0.497908 0.134711 C\n0.861498 0.901802 0.841524 C\n0.138502 0.098198 0.158476 C\n0.361498 0.098198 0.658476 C\n0.638502 0.901802 0.341524 C\n0.879525 0.893427 0.949617 C\n0.120475 0.106573 0.050383 C\n0.379525 0.106573 0.550383 C\n0.620475 0.893427 0.449617 C\n0.083269 0.751277 0.958155 C\n0.916731 0.248723 0.041845 C\n0.583269 0.248723 0.541845 C\n0.416731 0.751277 0.458155 C\n0.014608 0.625212 0.561924 C\n0.985392 0.374788 0.438076 C\n0.514608 0.374788 0.938076 C\n0.485392 0.625212 0.061924 C\n0.062154 0.760798 0.849750 C\n0.937846 0.239202 0.150250 C\n0.562154 0.239202 0.650250 C\n0.437846 0.760798 0.349750 C\n0.953639 0.835438 0.790982 C\n0.046361 0.164562 0.209018 C\n0.453639 0.164562 0.709018 C\n0.546361 0.835438 0.290982 C\n0.128992 0.698826 0.508076 C\n0.871008 0.301174 0.491924 C\n0.628992 0.301174 0.991924 C\n0.371008 0.698826 0.008076 C\n0.494117 0.810426 0.653698 Br\n0.505883 0.189574 0.346302 Br\n0.994117 0.189574 0.846302 Br\n0.005883 0.810426 0.153698 Br\n0.442313 0.834843 0.926091 Br\n0.557687 0.165157 0.073909 Br\n0.942313 0.165157 0.573909 Br\n0.057687 0.834843 0.426091 Br\n0.754235 0.973458 0.786281 F\n0.245765 0.026542 0.213719 F\n0.254235 0.026542 0.713719 F\n0.745765 0.973458 0.286281 F\n0.273636 0.400489 0.695078 F\n0.726364 0.599511 0.304922 F\n0.773636 0.599511 0.804922 F\n0.226364 0.400489 0.195078 F\n0.855414 0.648270 0.553740 F\n0.144586 0.351730 0.446260 F\n0.355414 0.351730 0.946260 F\n0.644586 0.648270 0.053740 F\n0.786545 0.957562 0.996346 F\n0.213455 0.042438 0.003654 F\n0.286545 0.042438 0.503654 F\n0.713455 0.957562 0.496346 F\n0.997978 0.455323 0.907056 F\n0.002022 0.544677 0.092944 F\n0.497978 0.544677 0.592944 F\n0.502022 0.455323 0.407056 F\n0.451810 0.547617 0.825932 F\n0.548190 0.452383 0.174068 F\n0.951810 0.452383 0.674068 F\n0.048190 0.547617 0.325932 F\n0.149430 0.697159 0.798653 F\n0.850570 0.302841 0.201347 F\n0.649430 0.302841 0.701347 F\n0.350570 0.697159 0.298653 F\n0.938756 0.844819 0.686293 F\n0.061244 0.155181 0.313707 F\n0.438756 0.155181 0.813707 F\n0.561244 0.844819 0.186293 F\n",
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"elements": [
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"volume": 1312.3049287797828,
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"formula_full": "C48 Br8 F32",
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"energy": -584.8487915200001,
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{
"id": "mp-1104368",
"created_at": "2022-09-04T14:48:28.414498Z",
"structure_string": "Li4 Pr4 Ge6\n1.0\n2.240669 -9.445292 0.000000\n2.240669 9.445292 0.000000\n0.000000 0.000000 7.003361\nLi Pr Ge\n4 4 6\ndirect\n0.809572 0.190428 0.438145 Li\n0.190428 0.809572 0.561855 Li\n0.809572 0.190428 0.061855 Li\n0.190428 0.809572 0.938145 Li\n0.551909 0.448091 0.750000 Pr\n0.448091 0.551909 0.250000 Pr\n0.341915 0.658085 0.750000 Pr\n0.658085 0.341915 0.250000 Pr\n0.938559 0.061441 0.931368 Ge\n0.061441 0.938559 0.068632 Ge\n0.938559 0.061441 0.568632 Ge\n0.061441 0.938559 0.431368 Ge\n0.719893 0.280107 0.750000 Ge\n0.280107 0.719893 0.250000 Ge\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.754255391616458,
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"volume": 296.4350846068459,
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"formula_full": "Li4 Pr4 Ge6",
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{
"id": "mp-1234799",
"created_at": "2022-09-04T14:48:23.088082Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.112058 -0.032242 0.361041\n-0.049172 8.849789 0.271806\n-1.634654 0.157187 5.033223\nMg Fe P O\n1 4 4 16\ndirect\n0.995290 0.004904 0.492311 Mg\n0.201789 0.510262 0.439338 Fe\n0.304916 0.000519 0.058832 Fe\n0.686634 0.998523 0.935959 Fe\n0.808248 0.493388 0.537665 Fe\n0.191221 0.676642 0.847347 P\n0.287811 0.165610 0.591848 P\n0.708587 0.836570 0.406781 P\n0.816005 0.327725 0.126022 P\n0.040384 0.583365 0.674259 O\n0.141399 0.158340 0.731151 O\n0.150366 0.847911 0.808287 O\n0.221661 0.060713 0.357907 O\n0.336075 0.631400 0.724741 O\n0.225969 0.626634 0.139499 O\n0.327394 0.325743 0.495508 O\n0.446673 0.094973 0.793890 O\n0.544673 0.899473 0.207574 O\n0.682357 0.675652 0.515585 O\n0.786406 0.369645 0.831754 O\n0.671550 0.384782 0.240108 O\n0.773341 0.946152 0.634318 O\n0.844546 0.154814 0.176091 O\n0.851817 0.846585 0.260344 O\n0.971557 0.415388 0.297880 O\n",
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{
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},
{
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"volume": 1282.9865212971658,
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"formula_full": "Sb8 Os2 C12 O12 F44",
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"updated_at": "2021-11-28T01:39:43.752000Z",
"spacegroup": 14
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{
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"created_at": "2022-09-04T14:48:25.975027Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.526655 0.000000 0.000000\n1.630262 5.284032 0.000000\n2.263459 1.652884 6.645867\nFe O F\n6 10 2\ndirect\n0.331187 0.347150 0.159637 Fe\n0.684258 0.642020 0.332583 Fe\n0.338377 0.346651 0.670121 Fe\n0.666620 0.671167 0.835892 Fe\n0.979086 0.993662 0.496115 Fe\n0.995923 0.004753 0.008119 Fe\n0.022495 0.640654 0.671679 O\n0.770358 0.768569 0.042253 O\n0.437916 0.434525 0.372444 O\n0.227656 0.235011 0.961248 O\n0.574495 0.571618 0.622549 O\n0.891179 0.885576 0.299930 O\n0.629307 0.026760 0.676212 O\n0.983759 0.343539 0.332085 O\n0.310178 0.706700 0.991441 O\n0.694297 0.313882 0.995971 O\n0.362117 0.964809 0.334303 F\n0.100794 0.102954 0.697419 F\n",
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},
{
"id": "mp-1224187",
"created_at": "2022-09-04T14:48:30.210572Z",
"structure_string": "In2 Cu2 Te2 Se2\n1.0\n-3.042341 3.057973 6.105212\n3.042341 -3.057973 6.105212\n3.042341 3.057973 -6.105212\nIn Cu Te Se\n2 2 2 2\ndirect\n0.383101 0.133101 0.250000 In\n0.116899 0.366899 0.750000 In\n0.884140 0.634140 0.250000 Cu\n0.615860 0.865860 0.750000 Cu\n0.535503 0.250000 0.785503 Te\n0.964497 0.750000 0.714497 Te\n0.250000 0.529840 0.279840 Se\n0.750000 0.970160 0.220160 Se\n",
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]
}