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{
"id": "mp-761512",
"created_at": "2022-09-04T14:42:57.257280Z",
"structure_string": "Co3 Te1 O8\n1.0\n5.119323 -2.854116 0.000000\n5.119323 2.854116 0.000000\n3.528101 0.000000 4.680379\nCo Te O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Te\n0.716775 0.257927 0.257927 O\n0.257927 0.257927 0.716775 O\n0.726931 0.726931 0.726931 O\n0.257927 0.716775 0.257927 O\n0.742073 0.283225 0.742073 O\n0.273069 0.273069 0.273069 O\n0.742073 0.742073 0.283225 O\n0.283225 0.742073 0.742073 O\n",
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{
"id": "mp-1283729",
"created_at": "2022-09-04T14:41:29.980376Z",
"structure_string": "Na4 Mn4 O8\n1.0\n2.920188 0.001013 -0.003324\n-1.462123 2.857762 0.002926\n-0.025403 0.036623 21.848251\nNa Mn O\n4 4 8\ndirect\n0.682640 0.383120 0.124987 Na\n0.709404 0.409426 0.625048 Na\n0.315811 0.617787 0.374919 Na\n0.291338 0.588875 0.874947 Na\n0.001893 0.998857 0.750032 Mn\n0.021110 0.024523 0.500155 Mn\n0.999413 0.000972 0.250095 Mn\n0.978702 0.976564 0.999831 Mn\n0.372980 0.749917 0.199198 O\n0.376768 0.750025 0.699159 O\n0.625424 0.251905 0.300908 O\n0.626109 0.247486 0.800942 O\n0.644785 0.272351 0.449148 O\n0.604532 0.228171 0.948928 O\n0.354392 0.728080 0.050740 O\n0.394700 0.771942 0.550964 O\n",
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"formula_full": "Na4 Mn4 O8",
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"spacegroup": 2
},
{
"id": "mp-850274",
"created_at": "2022-09-04T14:41:05.696555Z",
"structure_string": "H2\n1.0\n-1.820480 1.820480 1.719522\n1.820480 -1.820480 1.719522\n1.820480 1.820480 -1.719522\nH\n2\ndirect\n0.109061 0.109061 0.000000 H\n0.890939 0.890939 0.000000 H\n",
"nsites": 2,
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"elements": [
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"volume": 22.794997671265076,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.080000Z",
"spacegroup": 139
},
{
"id": "mp-754854",
"created_at": "2022-09-04T14:41:47.792946Z",
"structure_string": "Li3 V4 O3 F9\n1.0\n5.124356 0.000000 0.000000\n-0.224418 5.507444 0.000000\n-0.129046 -0.641862 7.673125\nLi V O F\n3 4 3 9\ndirect\n0.977898 0.604030 0.216385 Li\n0.510669 0.052975 0.189463 Li\n0.489930 0.938937 0.807111 Li\n0.988987 0.990031 0.501766 V\n0.512373 0.512140 0.497364 V\n0.502436 0.498006 0.994319 V\n0.003063 0.005961 0.998047 V\n0.805851 0.697165 0.440636 O\n0.703604 0.801226 0.053873 O\n0.325022 0.183993 0.962697 O\n0.850648 0.020824 0.750953 F\n0.818432 0.312348 0.087516 F\n0.686404 0.188167 0.420814 F\n0.615857 0.496862 0.745435 F\n0.357554 0.509978 0.250875 F\n0.315174 0.824648 0.579738 F\n0.194882 0.305193 0.547219 F\n0.196556 0.699423 0.924853 F\n0.143141 0.968818 0.252112 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.08773885133083534,
"volume": 216.5517294995923,
"volume_molar": 6.863710509831523,
"formula_full": "Li3 V4 O3 F9",
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"updated_at": "2021-11-28T01:35:23.996000Z",
"spacegroup": 1
},
{
"id": "mp-758484",
"created_at": "2022-09-04T14:40:56.118011Z",
"structure_string": "Na8 Fe4 O12\n1.0\n2.676447 -4.635742 0.000000\n2.676447 4.635742 0.000000\n0.000000 0.000000 11.023178\nNa Fe O\n8 4 12\ndirect\n0.000000 0.679865 0.750000 Na\n0.320135 0.000000 0.250000 Na\n0.000000 0.320135 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.320135 0.320135 0.750000 Na\n0.679865 0.000000 0.750000 Na\n0.679865 0.679865 0.250000 Na\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.333333 0.666667 0.000000 Fe\n0.000000 0.622206 0.101256 O\n0.000000 0.622206 0.398744 O\n0.000000 0.377794 0.601256 O\n0.000000 0.377794 0.898744 O\n0.377794 0.000000 0.601256 O\n0.377794 0.000000 0.898744 O\n0.622206 0.000000 0.101256 O\n0.622206 0.000000 0.398744 O\n0.377794 0.377794 0.101256 O\n0.377794 0.377794 0.398744 O\n0.622206 0.622206 0.601256 O\n0.622206 0.622206 0.898744 O\n",
"nsites": 24,
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"elements": [
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"density": 3.6380787755613,
"density_atomic": 0.08773977581992701,
"volume": 273.5361445333126,
"volume_molar": 6.863638188863804,
"formula_full": "Na8 Fe4 O12",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -142.75542407,
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"updated_at": "2021-11-28T01:34:58.604000Z",
"spacegroup": 193
},
{
"id": "mp-1310605",
"created_at": "2022-09-04T14:39:27.186699Z",
"structure_string": "Li4 Ti4 V6 O20\n1.0\n-1.061766 5.031201 -0.344723\n-6.382933 -3.181875 7.338841\n3.003796 1.587403 7.439140\nLi Ti V O\n4 4 6 20\ndirect\n0.643477 0.089917 0.307210 Li\n0.134150 0.590713 0.806495 Li\n0.356540 0.910092 0.692799 Li\n0.865821 0.409293 0.193485 Li\n0.289754 0.283966 0.403411 Ti\n0.793674 0.774336 0.909106 Ti\n0.710250 0.716031 0.596587 Ti\n0.206343 0.225696 0.090880 Ti\n0.000010 0.500027 0.499899 V\n0.060300 0.101769 0.787233 V\n0.939736 0.898258 0.212789 V\n0.499738 0.999757 0.000141 V\n0.565720 0.601351 0.292151 V\n0.434281 0.398688 0.707819 V\n0.616070 0.401546 0.461971 O\n0.123392 0.909786 0.950810 O\n0.383926 0.598477 0.538007 O\n0.876614 0.090191 0.049205 O\n0.996821 0.224585 0.286872 O\n0.502826 0.730859 0.784083 O\n0.003187 0.775434 0.713136 O\n0.497183 0.269154 0.215930 O\n0.089634 0.305978 0.631745 O\n0.611660 0.814749 0.120212 O\n0.910412 0.694055 0.368225 O\n0.388365 0.185236 0.879816 O\n0.277563 0.996084 0.215183 O\n0.793730 0.517013 0.703088 O\n0.722464 0.003907 0.784863 O\n0.206313 0.483016 0.296869 O\n0.264005 0.102706 0.589179 O\n0.775011 0.600146 0.079001 O\n0.736045 0.897297 0.410821 O\n0.224987 0.399886 0.920981 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"V",
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],
"chemical_system": "Li-O-Ti-V",
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"volume": 387.50867363157226,
"volume_molar": 6.863622877441848,
"formula_full": "Li4 Ti4 V6 O20",
"formula_reduced": "Li2Ti2V3O10",
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"energy": -288.4086016,
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"updated_at": "2021-11-28T01:34:26.794000Z",
"spacegroup": 2
},
{
"id": "mp-755720",
"created_at": "2022-09-04T14:44:14.426296Z",
"structure_string": "Li4 Fe1 Te3 O12\n1.0\n8.638353 0.000000 0.000000\n0.000000 5.048447 0.000000\n0.000000 0.094453 5.226872\nLi Fe Te O\n4 1 3 12\ndirect\n0.287520 0.000000 0.000000 Li\n0.151591 0.500000 0.000000 Li\n0.700672 0.000000 0.500000 Li\n0.821965 0.500000 0.500000 Li\n0.896493 0.000000 0.000000 Fe\n0.393121 0.500000 0.500000 Te\n0.598949 0.500000 0.000000 Te\n0.074813 0.000000 0.500000 Te\n0.743677 0.264767 0.845208 O\n0.423444 0.293591 0.837986 O\n0.078992 0.199271 0.809888 O\n0.572067 0.707061 0.677445 O\n0.912287 0.798806 0.671951 O\n0.236430 0.765491 0.665716 O\n0.236430 0.234509 0.334284 O\n0.912287 0.201194 0.328049 O\n0.572067 0.292939 0.322555 O\n0.078992 0.800729 0.190112 O\n0.423444 0.706409 0.162014 O\n0.743677 0.735233 0.154792 O\n",
"nsites": 20,
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"volume": 227.94528499907074,
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"formula_full": "Li4 Fe1 Te3 O12",
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{
"id": "mp-774789",
"created_at": "2022-09-04T14:43:11.396828Z",
"structure_string": "Li8 Ti4 Co6 Sb6 O32\n1.0\n6.161001 0.016241 -0.043423\n3.022808 5.285257 9.695605\n-0.028148 -10.637665 0.043780\nLi Ti Co Sb O\n8 4 6 6 32\ndirect\n0.064130 0.892332 0.609355 Li\n0.563638 0.892042 0.109450 Li\n0.482794 0.983883 0.500671 Li\n0.982445 0.984043 0.000321 Li\n0.740375 0.504795 0.256157 Li\n0.238905 0.504318 0.753750 Li\n0.784253 0.402007 0.539154 Li\n0.284450 0.402082 0.039287 Li\n0.268208 0.503201 0.411862 Ti\n0.768531 0.502678 0.911205 Ti\n0.553968 0.972270 0.806252 Ti\n0.053293 0.972059 0.305959 Ti\n0.631749 0.213828 0.194397 Co\n0.657843 0.712576 0.524668 Co\n0.899117 0.712478 0.765013 Co\n0.131202 0.214075 0.694248 Co\n0.155082 0.710744 0.022973 Co\n0.397834 0.711014 0.265906 Co\n0.408160 0.716239 0.770221 Sb\n0.906758 0.715589 0.268871 Sb\n0.137470 0.216316 0.195241 Sb\n0.637196 0.216476 0.695219 Sb\n0.383646 0.215831 0.441467 Sb\n0.883659 0.216852 0.942259 Sb\n0.092940 0.337875 0.414702 O\n0.592725 0.339005 0.915585 O\n0.434035 0.102110 0.222403 O\n0.935469 0.102620 0.722713 O\n0.836708 0.317740 0.161293 O\n0.334852 0.317066 0.659565 O\n0.113002 0.800338 0.895785 O\n0.612573 0.800020 0.395847 O\n0.674085 0.103077 0.475391 O\n0.174720 0.103522 0.976932 O\n0.451134 0.586025 0.378583 O\n0.950571 0.586509 0.878244 O\n0.696882 0.605836 0.636479 O\n0.195567 0.605922 0.136576 O\n0.805250 0.852810 0.682784 O\n0.304662 0.853112 0.182423 O\n0.972516 0.593349 0.372276 O\n0.471399 0.593643 0.872000 O\n0.225729 0.593385 0.624452 O\n0.723473 0.593670 0.124868 O\n0.313399 0.342951 0.196482 O\n0.812910 0.344111 0.697013 O\n0.532803 0.343021 0.416861 O\n0.033182 0.343999 0.916924 O\n0.358771 0.848372 0.687421 O\n0.859123 0.847522 0.186266 O\n0.573735 0.848423 0.901761 O\n0.073075 0.847408 0.400476 O\n0.956221 0.094277 0.214008 O\n0.456668 0.092964 0.713930 O\n0.204429 0.093549 0.461512 O\n0.704541 0.093717 0.962079 O\n",
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"density": 4.7953297642992325,
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"volume": 638.2458420329195,
"volume_molar": 6.86358267894101,
"formula_full": "Li8 Ti4 Co6 Sb6 O32",
"formula_reduced": "Li4Ti2Co3Sb3O16",
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"energy": -395.21526466,
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"spacegroup": 8
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{
"id": "mp-1079324",
"created_at": "2022-09-04T14:44:21.245557Z",
"structure_string": "Cr6 As2 C2\n1.0\n1.489187 -5.125647 0.000000\n1.489187 5.125647 0.000000\n0.000000 0.000000 7.465583\nCr As C\n6 2 2\ndirect\n0.622989 0.377011 0.448088 Cr\n0.377011 0.622989 0.551912 Cr\n0.622989 0.377011 0.051912 Cr\n0.377011 0.622989 0.948088 Cr\n0.960995 0.039005 0.250000 Cr\n0.039005 0.960995 0.750000 Cr\n0.262320 0.737680 0.250000 As\n0.737680 0.262320 0.750000 As\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "La2 Mg2 Ti2 Cr2 O12\n1.0\n5.505276 0.000000 0.000000\n0.000000 5.370028 0.000000\n0.000000 5.359387 7.710195\nLa Mg Ti Cr O\n2 2 2 2 12\ndirect\n0.213476 0.742425 0.250456 La\n0.786524 0.742425 0.750456 La\n0.703259 0.265140 0.252035 Mg\n0.296741 0.265140 0.752035 Mg\n0.256379 0.502181 0.998814 Ti\n0.743621 0.502181 0.498814 Ti\n0.248873 0.999106 0.500848 Cr\n0.751127 0.999106 0.000848 Cr\n0.706350 0.177327 0.747129 O\n0.468685 0.731701 0.046766 O\n0.473273 0.332378 0.449067 O\n0.948232 0.628220 0.058048 O\n0.941313 0.250565 0.443492 O\n0.228533 0.870959 0.753343 O\n0.293650 0.177327 0.247129 O\n0.531315 0.731701 0.546766 O\n0.526727 0.332378 0.949067 O\n0.051768 0.628220 0.558048 O\n0.058687 0.250565 0.943492 O\n0.771467 0.870959 0.253343 O\n",
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}