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{
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{
"id": "mp-1032908",
"created_at": "2022-09-04T14:41:02.874900Z",
"structure_string": "Ca1 Y1 Mg6 O8\n1.0\n8.895194 0.000000 0.000000\n0.000000 4.517442 0.000000\n0.000000 0.000000 4.517442\nCa Y Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268870 0.000000 0.500000 Mg\n0.731130 0.000000 0.500000 Mg\n0.268870 0.500000 0.000000 Mg\n0.731130 0.500000 0.000000 Mg\n0.267161 0.000000 0.000000 O\n0.732839 0.000000 0.000000 O\n0.262223 0.500000 0.500000 O\n0.737777 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ca1 Y1 Mg6 O8",
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"spacegroup": 123
},
{
"id": "mp-760399",
"created_at": "2022-09-04T14:47:30.064112Z",
"structure_string": "Li1 Co3 O1 F5\n1.0\n5.233971 -0.016974 0.034200\n-2.594181 1.593820 4.725635\n2.630940 -4.596444 -0.035019\nLi Co O F\n1 3 1 5\ndirect\n0.153005 0.436134 0.163739 Li\n0.367382 0.035969 0.337833 Co\n0.646332 0.938420 0.625175 Co\n0.834244 0.572599 0.879205 Co\n0.554889 0.761506 0.253946 O\n0.065249 0.246413 0.452718 F\n0.253200 0.766954 0.936412 F\n0.755864 0.247359 0.038967 F\n0.435777 0.259152 0.757232 F\n0.934057 0.735495 0.554772 F\n",
"nsites": 10,
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"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.3139003782262515,
"density_atomic": 0.08814419616169704,
"volume": 113.45046452809436,
"volume_molar": 6.832146666755712,
"formula_full": "Li1 Co3 O1 F5",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
"energy": -59.92021553,
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"updated_at": "2021-11-28T01:38:13.739000Z",
"spacegroup": 1
},
{
"id": "mp-1387325",
"created_at": "2022-09-04T14:47:58.762514Z",
"structure_string": "Li1 Co3 O1 F5\n1.0\n5.234110 0.000000 0.000000\n-2.588562 4.588186 0.000000\n-0.077145 -2.948825 4.724136\nLi Co O F\n1 3 1 5\ndirect\n0.316744 0.163739 0.563866 Li\n0.705215 0.337833 0.964031 Co\n0.271508 0.625175 0.061580 Co\n0.713449 0.879205 0.427401 Co\n0.808836 0.253946 0.238494 O\n0.517968 0.452718 0.753587 F\n0.189612 0.936412 0.233046 F\n0.794831 0.038967 0.752641 F\n0.193009 0.757232 0.740848 F\n0.488829 0.554772 0.264505 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.313900634442943,
"density_atomic": 0.08814420139686995,
"volume": 113.45045778989957,
"volume_molar": 6.832146260972138,
"formula_full": "Li1 Co3 O1 F5",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
"energy": -39.6528135,
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"updated_at": "2021-11-28T01:38:29.982000Z",
"spacegroup": 1
},
{
"id": "mp-857359",
"created_at": "2022-09-04T14:46:29.450143Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.155624 -0.464772 -0.000099\n0.243839 10.452469 -0.000673\n-0.000163 -0.000398 5.882333\nLi Mn P O\n4 4 4 16\ndirect\n0.217470 0.975107 0.656242 Li\n0.282708 0.524815 0.156505 Li\n0.717622 0.475093 0.843708 Li\n0.782527 0.024905 0.343503 Li\n0.284801 0.828751 0.100348 Mn\n0.784596 0.328850 0.399688 Mn\n0.215438 0.671125 0.600386 Mn\n0.715407 0.171146 0.899604 Mn\n0.245330 0.387432 0.673575 P\n0.254634 0.112601 0.173337 P\n0.745380 0.887397 0.826464 P\n0.754624 0.612591 0.326623 P\n0.000719 0.818545 0.795026 O\n0.500653 0.318578 0.705029 O\n0.499288 0.681443 0.295070 O\n0.999312 0.181465 0.204919 O\n0.003848 0.696338 0.265121 O\n0.503875 0.196329 0.234991 O\n0.496124 0.803634 0.764970 O\n0.996041 0.303701 0.735033 O\n0.210847 0.428170 0.424058 O\n0.289116 0.072021 0.923733 O\n0.710835 0.928124 0.075993 O\n0.789006 0.571917 0.576173 O\n0.268465 0.510331 0.827523 O\n0.231421 0.989644 0.327100 O\n0.768530 0.010283 0.672543 O\n0.731384 0.489661 0.172734 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2796888212357547,
"density_atomic": 0.08814464482781953,
"volume": 317.6596837470364,
"volume_molar": 6.832111890363349,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.90086466,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.137000Z",
"spacegroup": 14
},
{
"id": "mp-555606",
"created_at": "2022-09-04T14:41:07.761371Z",
"structure_string": "Na10 Be4 Si4 O17\n1.0\n7.350054 0.000000 0.000000\n0.000000 7.350054 0.000000\n0.000000 0.000000 7.350054\nNa Be Si O\n10 4 4 17\ndirect\n0.340826 0.659174 0.340826 Na\n0.659174 0.659174 0.659174 Na\n0.000000 0.000000 0.500000 Na\n0.659174 0.340826 0.340826 Na\n0.500000 0.500000 0.000000 Na\n0.340826 0.340826 0.659174 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.867463 0.867463 0.867463 Be\n0.132537 0.867463 0.132537 Be\n0.867463 0.132537 0.132537 Be\n0.132537 0.132537 0.867463 Be\n0.780186 0.780186 0.219814 Si\n0.219814 0.219814 0.219814 Si\n0.780186 0.219814 0.780186 Si\n0.219814 0.780186 0.780186 Si\n0.260366 0.999762 0.260366 O\n0.346348 0.653652 0.653652 O\n0.999762 0.739634 0.739634 O\n0.739634 0.999762 0.739634 O\n0.000238 0.260366 0.739634 O\n0.999762 0.260366 0.260366 O\n0.260366 0.260366 0.999762 O\n0.653652 0.653652 0.346348 O\n0.739634 0.260366 0.000238 O\n0.739634 0.739634 0.999762 O\n0.260366 0.000238 0.739634 O\n0.653652 0.346348 0.653652 O\n0.346348 0.346348 0.346348 O\n0.000238 0.739634 0.260366 O\n0.739634 0.000238 0.260366 O\n0.260366 0.739634 0.000238 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Na",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Na-O-Si",
"density": 2.7194226900310787,
"density_atomic": 0.08814475093116268,
"volume": 397.07412670929796,
"volume_molar": 6.83210366627848,
"formula_full": "Na10 Be4 Si4 O17",
"formula_reduced": "Na10Be4Si4O17",
"formula_anonymous": "A4B4C10D17",
"energy": -229.10524129,
"energy_per_atom": -6.545864036857143,
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"band_gap": 4.2525,
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"updated_at": "2021-11-28T01:35:17.406000Z",
"spacegroup": 215
},
{
"id": "mp-1101579",
"created_at": "2022-09-04T14:40:02.680752Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.377554 0.000000 0.000000\n0.000000 9.309342 0.000000\n0.000000 8.889559 9.356776\nLi Mn P O\n4 4 16 48\ndirect\n0.009491 0.741654 0.751670 Li\n0.513519 0.243539 0.753654 Li\n0.486481 0.243539 0.253654 Li\n0.990509 0.741654 0.251670 Li\n0.269416 0.496708 0.748952 Mn\n0.231706 0.983858 0.249822 Mn\n0.768294 0.983858 0.749822 Mn\n0.730584 0.496708 0.248952 Mn\n0.020548 0.748065 0.000616 P\n0.027808 0.252821 0.500977 P\n0.249142 0.980811 0.999069 P\n0.247563 0.519612 0.997673 P\n0.248503 0.029179 0.501607 P\n0.245367 0.472041 0.501892 P\n0.468146 0.250274 0.502311 P\n0.481409 0.752823 0.997076 P\n0.518591 0.752823 0.497076 P\n0.531854 0.250274 0.002311 P\n0.751497 0.029179 0.001607 P\n0.750858 0.980811 0.499069 P\n0.754633 0.472041 0.001892 P\n0.752437 0.519612 0.497673 P\n0.972192 0.252821 0.000977 P\n0.979452 0.748065 0.500616 P\n0.052593 0.440284 0.882036 O\n0.050918 0.059297 0.120674 O\n0.056744 0.566911 0.624037 O\n0.060340 0.933889 0.374990 O\n0.132695 0.695764 0.932214 O\n0.131105 0.808194 0.064167 O\n0.135871 0.290443 0.578196 O\n0.134635 0.206944 0.429729 O\n0.173493 0.663989 0.380925 O\n0.177117 0.835627 0.620835 O\n0.189380 0.321506 0.123486 O\n0.192298 0.181089 0.875931 O\n0.310861 0.562741 0.869205 O\n0.311263 0.936685 0.127243 O\n0.319005 0.438025 0.622695 O\n0.321629 0.070634 0.379537 O\n0.362263 0.436353 0.430678 O\n0.360356 0.068110 0.575308 O\n0.372776 0.931489 0.938272 O\n0.373548 0.573781 0.053585 O\n0.445496 0.686948 0.627354 O\n0.437055 0.815327 0.372202 O\n0.459867 0.296527 0.878472 O\n0.452843 0.207095 0.120804 O\n0.547157 0.207095 0.620804 O\n0.540133 0.296527 0.378472 O\n0.562945 0.815327 0.872202 O\n0.554504 0.686948 0.127354 O\n0.627224 0.931489 0.438272 O\n0.626452 0.573781 0.553585 O\n0.637737 0.436353 0.930678 O\n0.639644 0.068110 0.075308 O\n0.678371 0.070634 0.879537 O\n0.680995 0.438025 0.122695 O\n0.689139 0.562741 0.369205 O\n0.688737 0.936685 0.627243 O\n0.810620 0.321506 0.623486 O\n0.807702 0.181089 0.375931 O\n0.826507 0.663989 0.880925 O\n0.822883 0.835627 0.120835 O\n0.865365 0.206944 0.929729 O\n0.864129 0.290443 0.078196 O\n0.868895 0.808194 0.564167 O\n0.867305 0.695764 0.432214 O\n0.943256 0.566911 0.124037 O\n0.939660 0.933889 0.874990 O\n0.949082 0.059297 0.620674 O\n0.947407 0.440284 0.382036 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.0718371710400185,
"density_atomic": 0.0881450045860766,
"volume": 816.8358529006547,
"volume_molar": 6.832084005531106,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -545.63075093,
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"updated_at": "2021-11-28T01:34:44.162000Z",
"spacegroup": 7
},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 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}