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{
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{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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"Cr",
"Cd",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-Cr-K-N-O",
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"volume": 349.7039161392246,
"volume_molar": 13.162288795710289,
"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
"formula_reduced": "KCrCdC6N6O",
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"updated_at": "2021-11-28T01:35:45.224000Z",
"spacegroup": 216
},
{
"id": "mp-768697",
"created_at": "2022-09-04T14:42:14.861836Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n5.116681 0.000000 0.000000\n-0.029547 6.237034 0.000000\n-1.238175 -0.285238 16.623943\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.755988 0.967068 0.130701 Li\n0.242380 0.472427 0.369018 Li\n0.753714 0.528008 0.630820 Li\n0.247795 0.468835 0.871393 Li\n0.206144 0.254075 0.164678 Mn\n0.794385 0.761864 0.335364 Mn\n0.206181 0.247693 0.664685 Mn\n0.794136 0.747112 0.835090 Mn\n0.276561 0.751465 0.212658 P\n0.723546 0.253012 0.287448 P\n0.276300 0.744244 0.713153 P\n0.723849 0.251938 0.786829 P\n0.289598 0.245365 0.024794 C\n0.710635 0.736503 0.474740 C\n0.290036 0.260813 0.524817 C\n0.709112 0.751231 0.974916 C\n0.054408 0.246783 0.052126 O\n0.660452 0.763124 0.046092 O\n0.471160 0.229243 0.085882 O\n0.174850 0.942786 0.161311 O\n0.207947 0.556752 0.156907 O\n0.856645 0.233964 0.207594 O\n0.578215 0.773520 0.232483 O\n0.422103 0.273043 0.267648 O\n0.143127 0.739661 0.292398 O\n0.791744 0.064355 0.343593 O\n0.826893 0.449580 0.338342 O\n0.528485 0.735892 0.413459 O\n0.336950 0.277031 0.453955 O\n0.945190 0.754223 0.447911 O\n0.055790 0.240956 0.552053 O\n0.662404 0.722412 0.545929 O\n0.472366 0.262345 0.586263 O\n0.207257 0.944824 0.665050 O\n0.175747 0.557822 0.655138 O\n0.858079 0.264570 0.707090 O\n0.577613 0.719683 0.732511 O\n0.422862 0.277567 0.767346 O\n0.142440 0.732262 0.792959 O\n0.791313 0.050969 0.834796 O\n0.825546 0.438123 0.844958 O\n0.527853 0.731466 0.913599 O\n0.338133 0.262399 0.953883 O\n0.944068 0.760620 0.947624 O\n",
"nsites": 44,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7151051909805717,
"density_atomic": 0.08293773717692626,
"volume": 530.5184527296344,
"volume_molar": 7.261038177534693,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.40988425,
"energy_per_atom": -7.668406460227273,
"energy_above_hull": null,
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"energy_uncorrected": -311.50188425,
"band_gap": 0.4958,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.272000Z",
"spacegroup": 1
},
{
"id": "mp-754499",
"created_at": "2022-09-04T14:42:14.357600Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.804861 0.000000 0.000000\n0.000000 5.089238 0.000000\n0.000000 0.719214 8.677696\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477004 0.788841 0.816206 Li\n0.977004 0.211159 0.183794 Li\n0.253127 0.226822 0.654003 Mn\n0.753127 0.773178 0.345997 Mn\n0.249003 0.280641 0.927225 C\n0.749003 0.719359 0.072775 C\n0.756963 0.252460 0.582958 S\n0.256963 0.747540 0.417042 S\n0.708589 0.690707 0.937261 O\n0.259492 0.049599 0.866644 O\n0.278184 0.476208 0.818608 O\n0.934394 0.200942 0.675034 O\n0.581948 0.158896 0.671647 O\n0.267684 0.872100 0.567157 O\n0.735765 0.545371 0.541130 O\n0.235765 0.454629 0.458870 O\n0.767684 0.127900 0.432843 O\n0.081948 0.841104 0.328353 O\n0.434394 0.799058 0.324966 O\n0.778184 0.523792 0.181392 O\n0.759492 0.950401 0.133356 O\n0.208589 0.309293 0.062739 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.408577366734021,
"density_atomic": 0.07320592445739679,
"volume": 300.52212526601187,
"volume_molar": 8.226302453846708,
"formula_full": "Li2 Mn2 C2 S2 O14",
"formula_reduced": "LiMnCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.73134330000002,
"energy_per_atom": -7.351424695454546,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.908000Z",
"spacegroup": 4
},
{
"id": "mp-768815",
"created_at": "2022-09-04T14:43:47.817609Z",
"structure_string": "Na2 Sb2 As2 C2 O14\n1.0\n6.917536 0.000000 0.000000\n0.000000 5.674363 0.000000\n0.000000 0.164647 9.402215\nNa Sb As C O\n2 2 2 2 14\ndirect\n0.508645 0.763580 0.791304 Na\n0.008645 0.236420 0.208696 Na\n0.240384 0.206273 0.657356 Sb\n0.740384 0.793727 0.342644 Sb\n0.746797 0.283051 0.571656 As\n0.246797 0.716949 0.428344 As\n0.257258 0.276848 0.925400 C\n0.757258 0.723152 0.074600 C\n0.744254 0.690440 0.946516 O\n0.255543 0.062610 0.864557 O\n0.270291 0.451308 0.825934 O\n0.940373 0.205403 0.679135 O\n0.548428 0.179489 0.665746 O\n0.263606 0.844854 0.594121 O\n0.726572 0.585791 0.541645 O\n0.226572 0.414209 0.458355 O\n0.763606 0.155146 0.405879 O\n0.048428 0.820511 0.334254 O\n0.440373 0.794597 0.320865 O\n0.770291 0.548692 0.174066 O\n0.755543 0.937390 0.135443 O\n0.244254 0.309560 0.053484 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sb",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-Sb",
"density": 3.092658305846771,
"density_atomic": 0.0596106640629236,
"volume": 369.0614816298192,
"volume_molar": 10.102455415767842,
"formula_full": "Na2 Sb2 As2 C2 O14",
"formula_reduced": "NaSbAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -146.84365646999998,
"energy_per_atom": -6.674711657727272,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.838000Z",
"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,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"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",
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"updated_at": "2021-11-28T01:36:15.625000Z",
"spacegroup": 14
},
{
"id": "mp-770650",
"created_at": "2022-09-04T14:43:40.566245Z",
"structure_string": "Li2 V2 Si2 C2 O14\n1.0\n6.381732 0.000000 0.000000\n0.000000 5.332744 0.000000\n0.000000 0.897573 8.635387\nLi V Si C O\n2 2 2 2 14\ndirect\n0.468977 0.778921 0.810745 Li\n0.968977 0.221079 0.189255 Li\n0.247885 0.195359 0.660924 V\n0.747885 0.804641 0.339076 V\n0.751187 0.263155 0.564859 Si\n0.251187 0.736845 0.435141 Si\n0.252003 0.277344 0.934222 C\n0.752003 0.722656 0.065778 C\n0.717576 0.684877 0.929995 O\n0.253775 0.050409 0.880879 O\n0.280867 0.453997 0.817082 O\n0.963862 0.199520 0.666929 O\n0.549805 0.174827 0.668136 O\n0.261524 0.882544 0.593378 O\n0.754691 0.567152 0.503302 O\n0.254691 0.432848 0.496698 O\n0.761524 0.117456 0.406622 O\n0.049805 0.825173 0.331864 O\n0.463862 0.800480 0.333071 O\n0.780867 0.546003 0.182918 O\n0.753775 0.949591 0.119121 O\n0.217576 0.315123 0.070005 O\n",
"nsites": 22,
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"elements": [
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"V",
"Si",
"C",
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],
"chemical_system": "C-Li-O-Si-V",
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"density_atomic": 0.07486030245988128,
"volume": 293.8807255259237,
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"formula_full": "Li2 V2 Si2 C2 O14",
"formula_reduced": "LiVSiCO7",
"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:36:17.556000Z",
"spacegroup": 4
},
{
"id": "mp-1101667",
"created_at": "2022-09-04T14:44:06.354478Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.236133 0.000000 0.000000\n0.000000 10.416591 0.000000\n0.000000 4.846296 9.238532\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.543974 0.760997 0.243378 Na\n0.956026 0.760997 0.743378 Na\n0.043974 0.239003 0.256622 Na\n0.456026 0.239003 0.756622 Na\n0.250623 0.654870 0.064780 Mn\n0.249377 0.654870 0.564780 Mn\n0.750623 0.345130 0.435220 Mn\n0.749377 0.345130 0.935220 Mn\n0.752267 0.565479 0.077144 P\n0.747733 0.565479 0.577144 P\n0.252267 0.434521 0.422856 P\n0.247733 0.434521 0.922856 P\n0.249535 0.914318 0.905968 C\n0.250465 0.914318 0.405968 C\n0.749535 0.085682 0.594032 C\n0.750465 0.085682 0.094032 C\n0.743955 0.954514 0.675442 O\n0.756045 0.954514 0.175442 O\n0.259211 0.852579 0.048799 O\n0.240789 0.852579 0.548799 O\n0.245368 0.812684 0.862691 O\n0.254632 0.812684 0.362691 O\n0.945024 0.668126 0.054347 O\n0.559430 0.663287 0.068335 O\n0.940570 0.663287 0.568335 O\n0.554976 0.668126 0.554347 O\n0.751233 0.525783 0.450393 O\n0.261838 0.574154 0.278056 O\n0.748767 0.525783 0.950393 O\n0.238162 0.574154 0.778056 O\n0.761838 0.425846 0.221944 O\n0.251233 0.474217 0.049607 O\n0.738162 0.425846 0.721944 O\n0.248767 0.474217 0.549607 O\n0.445024 0.331874 0.445653 O\n0.059430 0.336713 0.431665 O\n0.440570 0.336713 0.931665 O\n0.054976 0.331874 0.945653 O\n0.745368 0.187316 0.637309 O\n0.754632 0.187316 0.137309 O\n0.759211 0.147421 0.451201 O\n0.740789 0.147421 0.951201 O\n0.243955 0.045486 0.824558 O\n0.256045 0.045486 0.324558 O\n",
"nsites": 44,
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"density": 2.577802784577049,
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"volume": 600.128081020828,
"volume_molar": 8.213763131672977,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.85207832000003,
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"spacegroup": 14
},
{
"id": "mp-761016",
"created_at": "2022-09-04T14:44:04.821288Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n5.158492 0.000000 0.000000\n-0.172110 6.191394 0.000000\n-0.262831 -0.292752 9.427246\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.252842 0.051838 0.769975 Na\n0.747158 0.948162 0.230025 Na\n0.784291 0.752280 0.649586 Mn\n0.215709 0.247720 0.350414 Mn\n0.721338 0.243499 0.562111 P\n0.278662 0.756501 0.437889 P\n0.708097 0.750544 0.900522 C\n0.291903 0.249456 0.099478 C\n0.335386 0.241725 0.972137 O\n0.939500 0.766677 0.844110 O\n0.525972 0.727582 0.797645 O\n0.833120 0.448351 0.640561 O\n0.753386 0.065282 0.674907 O\n0.128806 0.811015 0.572548 O\n0.427285 0.255916 0.524953 O\n0.572715 0.744084 0.475047 O\n0.871194 0.188985 0.427452 O\n0.246614 0.934718 0.325093 O\n0.166880 0.551649 0.359439 O\n0.474028 0.272418 0.202355 O\n0.060500 0.233323 0.155890 O\n0.664614 0.758275 0.027863 O\n",
"nsites": 22,
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"elements": [
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"C",
"O"
],
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"volume_molar": 8.24184162442916,
"formula_full": "Na2 Mn2 P2 C2 O14",
"formula_reduced": "NaMnPCO7",
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},
{
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"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240427 0.000000 0.000000\n0.000000 5.115696 0.000000\n0.000000 1.211182 16.665236\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.471219 0.241815 0.131802 Li\n0.971219 0.758185 0.368198 Li\n0.028781 0.241815 0.631802 Li\n0.528781 0.758185 0.868198 Li\n0.760427 0.794563 0.164874 Mn\n0.260427 0.205437 0.335126 Mn\n0.739573 0.794563 0.664874 Mn\n0.239573 0.205437 0.835126 Mn\n0.254260 0.723041 0.212870 P\n0.754260 0.276959 0.287130 P\n0.245740 0.723041 0.712870 P\n0.745740 0.276959 0.787130 P\n0.734034 0.710390 0.025743 C\n0.234034 0.289610 0.474257 C\n0.765966 0.710390 0.525743 C\n0.265966 0.289610 0.974257 C\n0.749722 0.945470 0.052966 O\n0.279519 0.337204 0.045181 O\n0.735231 0.528325 0.087074 O\n0.062896 0.792286 0.157003 O\n0.448037 0.825271 0.161874 O\n0.738723 0.142846 0.207594 O\n0.274652 0.421461 0.232617 O\n0.774652 0.578539 0.267383 O\n0.238723 0.857154 0.292406 O\n0.948037 0.174729 0.338126 O\n0.562896 0.207714 0.342997 O\n0.235231 0.471675 0.412926 O\n0.779519 0.662796 0.454819 O\n0.249722 0.054530 0.447034 O\n0.750278 0.945470 0.552966 O\n0.220481 0.337204 0.545181 O\n0.764769 0.528325 0.587074 O\n0.051963 0.825271 0.661874 O\n0.437104 0.792286 0.657003 O\n0.761277 0.142846 0.707594 O\n0.225348 0.421461 0.732617 O\n0.725348 0.578539 0.767383 O\n0.261277 0.857154 0.792406 O\n0.937104 0.207714 0.842997 O\n0.551963 0.174729 0.838126 O\n0.264769 0.471675 0.912926 O\n0.720481 0.662796 0.954819 O\n0.250278 0.054530 0.947034 O\n",
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},
{
"id": "mp-768250",
"created_at": "2022-09-04T14:46:17.549286Z",
"structure_string": "Li2 Pr2 P2 C2 O14\n1.0\n7.088947 0.000000 0.000000\n0.000000 4.942483 0.000000\n0.000000 0.797774 9.456521\nLi Pr P C O\n2 2 2 2 14\ndirect\n0.554748 0.749767 0.774715 Li\n0.054748 0.250233 0.225285 Li\n0.222619 0.237564 0.627921 Pr\n0.722619 0.762436 0.372079 Pr\n0.721179 0.272374 0.603584 P\n0.221179 0.727626 0.396416 P\n0.282730 0.279152 0.940335 C\n0.782730 0.720848 0.059665 C\n0.729792 0.687043 0.935734 O\n0.295819 0.039914 0.897199 O\n0.319628 0.477476 0.846426 O\n0.906741 0.185977 0.677452 O\n0.550718 0.105549 0.662784 O\n0.236781 0.758507 0.560689 O\n0.681396 0.580981 0.611605 O\n0.181396 0.419019 0.388395 O\n0.736781 0.241493 0.439311 O\n0.050718 0.894451 0.337216 O\n0.406741 0.814023 0.322548 O\n0.819628 0.522524 0.153574 O\n0.795819 0.960086 0.102801 O\n0.229792 0.312957 0.064266 O\n",
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"elements": [
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],
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"density": 3.035415338953053,
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"volume": 331.3281266117703,
"volume_molar": 9.069566437287193,
"formula_full": "Li2 Pr2 P2 C2 O14",
"formula_reduced": "LiPrPCO7",
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},
{
"id": "mp-768699",
"created_at": "2022-09-04T14:46:20.741880Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
"id": "mp-774241",
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"structure_string": "Na2 V2 As2 C2 O14\n1.0\n9.454189 0.000463 0.067249\n0.000318 6.506360 0.000032\n0.273434 0.000040 5.507097\nNa V As C O\n2 2 2 2 14\ndirect\n0.203258 0.492698 0.224484 Na\n0.796751 0.992692 0.775503 Na\n0.333830 0.767706 0.789435 V\n0.666147 0.267576 0.210556 V\n0.444302 0.261057 0.719555 As\n0.555708 0.760901 0.280412 As\n0.085117 0.741601 0.715427 C\n0.914851 0.241661 0.284577 C\n0.041359 0.248968 0.323181 O\n0.139646 0.743853 0.935073 O\n0.191804 0.734287 0.543884 O\n0.336591 0.049408 0.790516 O\n0.333688 0.458578 0.804904 O\n0.405371 0.745363 0.125411 O\n0.481972 0.254457 0.411161 O\n0.518059 0.754559 0.588884 O\n0.594663 0.245479 0.874559 O\n0.666286 0.958527 0.195026 O\n0.663430 0.549308 0.209515 O\n0.808181 0.234266 0.456136 O\n0.860353 0.243836 0.064946 O\n0.958631 0.748918 0.676856 O\n",
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]
}