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{
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{
"id": "mp-773160",
"created_at": "2022-09-04T14:41:04.720776Z",
"structure_string": "Li2 Cr2 C2 S2 O14\n1.0\n9.267174 -0.000290 0.035414\n-0.000209 6.381948 0.000079\n0.253884 0.000056 5.224709\nLi Cr C S O\n2 2 2 2 14\ndirect\n0.135744 0.561495 0.247452 Li\n0.864286 0.061502 0.752549 Li\n0.345460 0.733612 0.779936 Cr\n0.654429 0.233464 0.220037 Cr\n0.087408 0.759059 0.727304 C\n0.912564 0.259012 0.272663 C\n0.428405 0.233330 0.727753 S\n0.571620 0.733331 0.272249 S\n0.041025 0.301380 0.302582 O\n0.147030 0.739816 0.951552 O\n0.186929 0.732662 0.536218 O\n0.335577 0.050064 0.789111 O\n0.337300 0.417816 0.799394 O\n0.437468 0.729439 0.129226 O\n0.469354 0.239253 0.447755 O\n0.530655 0.739216 0.552288 O\n0.562552 0.229445 0.870742 O\n0.662704 0.917853 0.200650 O\n0.664495 0.550111 0.210891 O\n0.813075 0.232650 0.463789 O\n0.852941 0.239779 0.048490 O\n0.958981 0.801408 0.697368 O\n",
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"elements": [
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],
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"formula_full": "Li2 Cr2 C2 S2 O14",
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"energy": -164.45271447,
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"updated_at": "2021-11-28T01:35:23.873000Z",
"spacegroup": 4
},
{
"id": "mp-770369",
"created_at": "2022-09-04T14:41:11.182336Z",
"structure_string": "Li2 Ni2 C2 S2 O14\n1.0\n6.479164 0.000000 0.000000\n0.000000 5.011235 0.000000\n0.000000 0.574944 8.593053\nLi Ni C S O\n2 2 2 2 14\ndirect\n0.496276 0.779628 0.777706 Li\n0.996276 0.220372 0.222294 Li\n0.246763 0.212691 0.650250 Ni\n0.746763 0.787309 0.349750 Ni\n0.253255 0.272957 0.930364 C\n0.753255 0.727043 0.069636 C\n0.752142 0.272956 0.580918 S\n0.252142 0.727044 0.419082 S\n0.723652 0.697281 0.928496 O\n0.259203 0.040633 0.872739 O\n0.274541 0.470976 0.826597 O\n0.934296 0.211324 0.676918 O\n0.569240 0.166853 0.668238 O\n0.265913 0.843568 0.573546 O\n0.726870 0.569392 0.551119 O\n0.226870 0.430608 0.448881 O\n0.765913 0.156432 0.426454 O\n0.069240 0.833147 0.331762 O\n0.434296 0.788676 0.323082 O\n0.774541 0.529024 0.173403 O\n0.759203 0.959367 0.127261 O\n0.223652 0.302719 0.071504 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
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"S",
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],
"chemical_system": "C-Li-Ni-O-S",
"density": 2.6390347634870315,
"density_atomic": 0.07885177031336923,
"volume": 279.0045158475018,
"volume_molar": 7.637293032315029,
"formula_full": "Li2 Ni2 C2 S2 O14",
"formula_reduced": "LiNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.9476976,
"energy_per_atom": -6.815804436363636,
"energy_above_hull": null,
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"energy_uncorrected": -135.2476976,
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"updated_at": "2021-11-28T01:35:17.415000Z",
"spacegroup": 4
},
{
"id": "mp-1101480",
"created_at": "2022-09-04T14:41:03.869778Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.279737 5.228877 0.000000\n-6.279737 5.228877 0.000000\n0.000000 4.882179 9.040349\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.269334 0.981197 0.753561 Na\n0.981197 0.269334 0.753561 Na\n0.509962 0.757782 0.234102 Na\n0.757782 0.509962 0.234102 Na\n0.935726 0.935726 0.651257 Mn\n0.441113 0.441113 0.666470 Mn\n0.561929 0.061289 0.342827 Mn\n0.061289 0.561929 0.342827 Mn\n0.201229 0.698573 0.568888 P\n0.698573 0.201229 0.568888 P\n0.305498 0.305498 0.430202 P\n0.796541 0.796541 0.432698 P\n0.781569 0.781569 0.917272 C\n0.272202 0.272202 0.932761 C\n0.719290 0.220670 0.076986 C\n0.220670 0.719290 0.076986 C\n0.306344 0.797742 0.942899 O\n0.797742 0.306344 0.942899 O\n0.414778 0.414778 0.870853 O\n0.925286 0.925286 0.852413 O\n0.735776 0.735776 0.818690 O\n0.230877 0.230877 0.826720 O\n0.268553 0.576576 0.675306 O\n0.094973 0.788850 0.664571 O\n0.788850 0.094973 0.664571 O\n0.576576 0.268553 0.675306 O\n0.157687 0.157687 0.574296 O\n0.575591 0.073968 0.526818 O\n0.073968 0.575591 0.526818 O\n0.651543 0.651543 0.575818 O\n0.353209 0.840814 0.426856 O\n0.431957 0.431957 0.470905 O\n0.922651 0.922651 0.472129 O\n0.840814 0.353209 0.426856 O\n0.226936 0.421680 0.330204 O\n0.421680 0.226936 0.330204 O\n0.713972 0.905776 0.330438 O\n0.905776 0.713972 0.330438 O\n0.764391 0.263143 0.178909 O\n0.263143 0.764391 0.178909 O\n0.578609 0.075102 0.141614 O\n0.075102 0.578609 0.141614 O\n0.701516 0.701516 0.053608 O\n0.187790 0.187790 0.065957 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6057249017068402,
"density_atomic": 0.07411184118459307,
"volume": 593.697299874221,
"volume_molar": 8.125747065169294,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.11874801,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.656000Z",
"spacegroup": 8
},
{
"id": "mp-768164",
"created_at": "2022-09-04T14:43:52.464355Z",
"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n6.232561 0.000000 0.000000\n0.000000 5.065508 0.000000\n0.000000 0.683766 8.595755\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.474901 0.771860 0.816669 Li\n0.974901 0.228140 0.183331 Li\n0.248515 0.211202 0.662667 Ge\n0.748515 0.788798 0.337333 Ge\n0.754219 0.265251 0.568933 P\n0.254219 0.734749 0.431067 P\n0.253290 0.274738 0.934310 C\n0.753290 0.725262 0.065690 C\n0.730764 0.686145 0.927842 O\n0.255191 0.038993 0.873833 O\n0.271001 0.467701 0.817245 O\n0.948469 0.196077 0.673525 O\n0.558634 0.179595 0.669695 O\n0.259800 0.873494 0.584887 O\n0.747366 0.570676 0.522824 O\n0.247366 0.429324 0.477176 O\n0.759800 0.126506 0.415113 O\n0.058634 0.820405 0.330305 O\n0.448469 0.803923 0.326475 O\n0.771001 0.532299 0.182755 O\n0.755191 0.961007 0.126167 O\n0.230764 0.313855 0.072158 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-Li-O-P",
"density": 2.870528154384812,
"density_atomic": 0.08106793468712024,
"volume": 271.3773341446094,
"volume_molar": 7.428511387692691,
"formula_full": "Li2 Ge2 P2 C2 O14",
"formula_reduced": "LiGePCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.88333192,
"energy_per_atom": -7.312878723636363,
"energy_above_hull": null,
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"energy_uncorrected": -151.26533192,
"band_gap": 3.4558,
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"total_magnetization": 1.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.275000Z",
"spacegroup": 4
},
{
"id": "mp-770078",
"created_at": "2022-09-04T14:43:45.258110Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.244345 0.000000 0.000000\n0.000000 9.485604 0.000000\n0.000000 4.845936 8.979383\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.467998 0.261322 0.495400 Li\n0.032002 0.261322 0.995400 Li\n0.532002 0.738678 0.504600 Li\n0.967998 0.738678 0.004600 Li\n0.749348 0.329153 0.688470 Mn\n0.750652 0.329153 0.188470 Mn\n0.250652 0.670847 0.311530 Mn\n0.249348 0.670847 0.811530 Mn\n0.250389 0.424807 0.676113 P\n0.249611 0.424807 0.176113 P\n0.749611 0.575193 0.323887 P\n0.750389 0.575193 0.823887 P\n0.741605 0.047940 0.371501 C\n0.758395 0.047940 0.871501 C\n0.258395 0.952060 0.628499 C\n0.241605 0.952060 0.128499 C\n0.743792 0.102317 0.726414 O\n0.756208 0.102317 0.226414 O\n0.266601 0.093729 0.533207 O\n0.735064 0.170374 0.401355 O\n0.233399 0.093729 0.033207 O\n0.764936 0.170374 0.901355 O\n0.053748 0.324489 0.681288 O\n0.440507 0.312332 0.689316 O\n0.059493 0.312332 0.189316 O\n0.446252 0.324489 0.181288 O\n0.727751 0.414787 0.469300 O\n0.259966 0.463049 0.308969 O\n0.772249 0.414787 0.969300 O\n0.240034 0.463049 0.808969 O\n0.740034 0.536951 0.691031 O\n0.272249 0.585213 0.530700 O\n0.759966 0.536951 0.191031 O\n0.227751 0.585213 0.030700 O\n0.946252 0.675511 0.318712 O\n0.559493 0.687668 0.310684 O\n0.553748 0.675511 0.818712 O\n0.940507 0.687668 0.810684 O\n0.264936 0.829626 0.598645 O\n0.733399 0.906271 0.466793 O\n0.235064 0.829626 0.098645 O\n0.766601 0.906271 0.966793 O\n0.256208 0.897683 0.273586 O\n0.243792 0.897683 0.773586 O\n",
"nsites": 44,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7082501666571095,
"density_atomic": 0.08272833821604277,
"volume": 531.8612817423603,
"volume_molar": 7.279417053287527,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.29348829,
"energy_per_atom": -7.665761097500001,
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"updated_at": "2021-11-28T01:36:15.625000Z",
"spacegroup": 14
},
{
"id": "mp-1176714",
"created_at": "2022-09-04T14:43:53.851861Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n-7.999129 5.142302 -0.011606\n-0.405008 -5.145701 6.422578\n0.430377 5.153628 6.432166\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.891563 0.184209 0.064467 Li\n0.714849 0.464572 0.985953 Li\n0.112453 0.821519 0.932967 Li\n0.111021 0.319461 0.433409 Li\n0.661939 0.810544 0.942944 Fe\n0.666082 0.306571 0.447908 Fe\n0.330623 0.190428 0.059707 Fe\n0.340140 0.695164 0.556080 Fe\n0.575740 0.546784 0.703494 P\n0.578295 0.054700 0.200317 P\n0.424216 0.446160 0.300063 P\n0.421554 0.948656 0.801271 P\n0.956230 0.502499 0.247545 C\n0.956064 0.995229 0.747741 C\n0.038102 0.998966 0.250160 C\n0.045090 0.502628 0.756527 C\n0.927794 0.861673 0.885199 O\n0.928728 0.369451 0.384329 O\n0.897225 0.895581 0.354263 O\n0.828957 0.517178 0.224686 O\n0.905797 0.410577 0.872557 O\n0.829928 0.014600 0.727662 O\n0.687597 0.982109 0.081023 O\n0.694548 0.168927 0.269951 O\n0.680070 0.644391 0.794852 O\n0.680858 0.470529 0.588189 O\n0.579146 0.588232 0.143514 O\n0.531758 0.187753 0.080813 O\n0.528431 0.676874 0.585457 O\n0.573896 0.096281 0.652174 O\n0.427648 0.905884 0.347795 O\n0.477639 0.324356 0.417634 O\n0.474385 0.827975 0.922123 O\n0.420589 0.396203 0.849249 O\n0.320964 0.526954 0.411859 O\n0.308277 0.331064 0.231204 O\n0.309669 0.832358 0.730364 O\n0.312096 0.020593 0.919391 O\n0.157332 0.971586 0.277600 O\n0.090587 0.614655 0.135915 O\n0.167730 0.470482 0.771639 O\n0.090720 0.108023 0.637724 O\n0.087295 0.636405 0.613476 O\n0.072185 0.135888 0.112147 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.5962223917844405,
"density_atomic": 0.07897595432984064,
"volume": 557.1316025664642,
"volume_molar": 7.625283937499146,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.47986692,
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"updated_at": "2021-11-28T01:36:21.353000Z",
"spacegroup": 1
},
{
"id": "mp-1101475",
"created_at": "2022-09-04T14:42:57.553307Z",
"structure_string": "Na2 Si2 P2 C2 O14\n1.0\n6.036563 0.000000 0.000000\n0.000000 5.008150 0.000000\n0.000000 0.486092 9.536461\nNa Si P C O\n2 2 2 2 14\ndirect\n0.555273 0.775209 0.807055 Na\n0.055273 0.224791 0.192945 Na\n0.235956 0.222035 0.649236 Si\n0.735956 0.777965 0.350764 Si\n0.741551 0.265143 0.557035 P\n0.241551 0.734857 0.442965 P\n0.251022 0.295964 0.881939 C\n0.751022 0.704036 0.118061 C\n0.761581 0.662524 0.992915 O\n0.243072 0.057993 0.823498 O\n0.250140 0.481862 0.774844 O\n0.942263 0.215996 0.653524 O\n0.540554 0.208935 0.653544 O\n0.242845 0.917631 0.566962 O\n0.737891 0.562691 0.502196 O\n0.237891 0.437309 0.497804 O\n0.742845 0.082369 0.433038 O\n0.040554 0.791065 0.346456 O\n0.442263 0.784004 0.346476 O\n0.750140 0.518138 0.225156 O\n0.743072 0.942007 0.176502 O\n0.261581 0.337476 0.007085 O\n",
"nsites": 22,
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"elements": [
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"Si",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Si",
"density": 2.373608385866963,
"density_atomic": 0.07630770257632911,
"volume": 288.30641281584684,
"volume_molar": 7.891917272671354,
"formula_full": "Na2 Si2 P2 C2 O14",
"formula_reduced": "NaSiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -166.854742,
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"updated_at": "2021-11-28T01:36:00.955000Z",
"spacegroup": 4
},
{
"id": "mp-779262",
"created_at": "2022-09-04T14:43:01.771408Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.411918 0.021223 0.024901\n0.425758 5.125246 -0.002821\n0.038603 -0.010969 12.884041\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.108451 0.770089 0.126282 Li\n0.281921 0.244656 0.727062 Li\n0.890219 0.230449 0.378066 Li\n0.890611 0.224920 0.876153 Li\n0.331721 0.805112 0.376299 Fe\n0.336796 0.801837 0.878864 Fe\n0.665757 0.196168 0.125686 Fe\n0.665539 0.200316 0.624663 Fe\n0.422255 0.726276 0.126316 P\n0.423426 0.732673 0.626226 P\n0.575129 0.276935 0.373371 P\n0.579313 0.276126 0.875022 P\n0.045684 0.703681 0.869370 C\n0.042787 0.707015 0.377224 C\n0.957471 0.292863 0.123988 C\n0.957020 0.286226 0.628623 C\n0.073706 0.949401 0.375722 O\n0.074592 0.947869 0.875046 O\n0.093048 0.378513 0.123842 O\n0.099753 0.334019 0.638207 O\n0.174363 0.537989 0.863965 O\n0.167836 0.538490 0.377646 O\n0.321438 0.793200 0.529773 O\n0.311958 0.795580 0.031680 O\n0.307459 0.795223 0.218679 O\n0.318781 0.833807 0.720044 O\n0.423410 0.130259 0.372521 O\n0.421698 0.140007 0.868375 O\n0.477095 0.431477 0.125557 O\n0.465865 0.431133 0.638967 O\n0.520479 0.571534 0.369543 O\n0.526745 0.572242 0.876730 O\n0.574485 0.871906 0.126653 O\n0.580833 0.867002 0.623086 O\n0.691122 0.204514 0.281512 O\n0.682411 0.218664 0.469322 O\n0.691784 0.208602 0.781693 O\n0.685438 0.196101 0.969168 O\n0.831088 0.459483 0.123503 O\n0.839856 0.467175 0.623835 O\n0.906611 0.624079 0.375948 O\n0.910863 0.617944 0.872097 O\n0.928158 0.049695 0.124428 O\n0.909211 0.053232 0.623250 O\n",
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