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{
"id": "mp-778830",
"created_at": "2022-09-04T14:43:14.671996Z",
"structure_string": "Li10 Ti2 Fe3 Co3 O16\n1.0\n5.986251 0.000000 0.000000\n-2.967072 5.205773 0.000000\n-0.053624 -0.060279 9.871226\nLi Ti Fe Co O\n10 2 3 3 16\ndirect\n0.000329 0.998294 0.970251 Li\n0.992227 0.999814 0.473375 Li\n0.803889 0.603496 0.039473 Li\n0.601694 0.799315 0.541296 Li\n0.812331 0.195148 0.040629 Li\n0.669555 0.330204 0.254246 Li\n0.192636 0.806399 0.538040 Li\n0.329709 0.664635 0.753371 Li\n0.391965 0.194580 0.037848 Li\n0.196618 0.390810 0.537920 Li\n0.350450 0.681849 0.014491 Ti\n0.683162 0.346213 0.517628 Ti\n0.169655 0.836046 0.273071 Fe\n0.179160 0.344100 0.270013 Fe\n0.342424 0.174176 0.770326 Fe\n0.660041 0.832346 0.274579 Co\n0.832033 0.661063 0.774568 Co\n0.833961 0.170469 0.774309 Co\n0.998382 0.014659 0.163103 O\n0.004915 0.000549 0.665212 O\n0.817356 0.652343 0.411704 O\n0.654758 0.820897 0.908648 O\n0.493144 0.978275 0.137819 O\n0.978287 0.489602 0.639909 O\n0.486273 0.502439 0.144514 O\n0.329997 0.655191 0.392039 O\n0.500975 0.482446 0.646262 O\n0.661383 0.328770 0.890484 O\n0.826598 0.179161 0.404929 O\n0.180481 0.831740 0.903606 O\n0.024388 0.507903 0.146179 O\n0.501937 0.020810 0.644650 O\n0.331658 0.174312 0.399558 O\n0.181019 0.339853 0.900670 O\n",
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"formula_full": "Li10 Ti2 Fe3 Co3 O16",
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{
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"structure_string": "K6 Yb2 N12\n1.0\n5.752002 -5.343744 0.000000\n5.752002 5.343744 0.000000\n0.787539 0.000000 7.811588\nK Yb N\n6 2 12\ndirect\n0.750000 0.408039 0.091961 K\n0.408039 0.091961 0.750000 K\n0.091961 0.750000 0.408039 K\n0.250000 0.591961 0.908039 K\n0.591961 0.908039 0.250000 K\n0.908039 0.250000 0.591961 K\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.221043 0.415102 0.605197 N\n0.415102 0.605197 0.221043 N\n0.605197 0.221043 0.415102 N\n0.278957 0.894803 0.084898 N\n0.084898 0.278957 0.894803 N\n0.894803 0.084898 0.278957 N\n0.584898 0.394803 0.778957 N\n0.394803 0.778957 0.584898 N\n0.778957 0.584898 0.394803 N\n0.915102 0.721043 0.105197 N\n0.105197 0.915102 0.721043 N\n0.721043 0.105197 0.915102 N\n",
"nsites": 20,
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"elements": [
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"formula_full": "K6 Yb2 N12",
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"updated_at": "2021-11-28T01:36:09.027000Z",
"spacegroup": 167
},
{
"id": "mp-1443423",
"created_at": "2022-09-04T14:43:04.937106Z",
"structure_string": "V2 S4\n1.0\n-2.709107 2.709107 4.991849\n2.709107 -2.709107 4.991849\n2.709107 2.709107 -4.991849\nV S\n2 4\ndirect\n0.750000 0.250000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.875000 0.897439 0.522439 S\n0.102561 0.625000 0.977561 S\n0.375000 0.352561 0.477561 S\n0.647439 0.125000 0.022439 S\n",
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"elements": [
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"formula_full": "V2 S4",
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"spacegroup": 122
},
{
"id": "mp-504102",
"created_at": "2022-09-04T14:43:07.953763Z",
"structure_string": "Li2 Ni4 O8\n1.0\n4.965484 -2.872311 0.000000\n4.965484 2.872311 0.000000\n3.303980 0.000000 4.689341\nLi Ni O\n2 4 8\ndirect\n0.128192 0.128192 0.128192 Li\n0.871808 0.871808 0.871808 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.249337 0.711525 0.287925 O\n0.288475 0.712075 0.750663 O\n0.750663 0.288475 0.712075 O\n0.265687 0.265687 0.265687 O\n0.711525 0.287925 0.249337 O\n0.712075 0.750663 0.288475 O\n0.734313 0.734313 0.734313 O\n0.287925 0.249337 0.711525 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
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"density": 4.6757699204750605,
"density_atomic": 0.10466299948145057,
"volume": 133.76264839878988,
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"formula_full": "Li2 Ni4 O8",
"formula_reduced": "Li(NiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:04.600000Z",
"spacegroup": 148
},
{
"id": "mp-780180",
"created_at": "2022-09-04T14:43:14.819321Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.059162 0.000000 0.000000\n4.494129 7.938386 0.000000\n4.260837 2.397397 10.447530\nLi Mn B O\n9 12 12 36\ndirect\n0.300887 0.348900 0.849667 Li\n0.348228 0.360837 0.088889 Li\n0.188376 0.183920 0.609713 Li\n0.166699 0.173449 0.333229 Li\n0.997680 0.014841 0.828231 Li\n0.862446 0.836270 0.591931 Li\n0.856700 0.806225 0.339187 Li\n0.653168 0.677909 0.830246 Li\n0.524744 0.504040 0.326894 Li\n0.828059 0.133277 0.362499 Mn\n0.641088 0.325943 0.864924 Mn\n0.712835 0.999685 0.107543 Mn\n0.526952 0.206283 0.623645 Mn\n0.173694 0.483301 0.371341 Mn\n0.973170 0.666647 0.878062 Mn\n0.973252 0.360725 0.120663 Mn\n0.829513 0.507729 0.610326 Mn\n0.484587 0.853748 0.370070 Mn\n0.324753 0.998787 0.869588 Mn\n0.363603 0.689053 0.114970 Mn\n0.187919 0.832072 0.621384 Mn\n0.488300 0.152317 0.393865 B\n0.312585 0.658378 0.875983 B\n0.346362 0.028603 0.130961 B\n0.160483 0.506875 0.633694 B\n0.164464 0.812235 0.375899 B\n0.973287 0.325974 0.868556 B\n0.037138 0.655204 0.133734 B\n0.847930 0.168006 0.624330 B\n0.814941 0.501454 0.358729 B\n0.659563 0.993611 0.861757 B\n0.679203 0.331122 0.125343 B\n0.516329 0.865237 0.614636 B\n0.746043 0.050147 0.903241 O\n0.783489 0.085574 0.583508 O\n0.505374 0.120460 0.819180 O\n0.548496 0.246130 0.428522 O\n0.374427 0.481409 0.894841 O\n0.607152 0.266527 0.078919 O\n0.417722 0.019985 0.654360 O\n0.321038 0.408415 0.663391 O\n0.316432 0.214483 0.394345 O\n0.162152 0.769616 0.828866 O\n0.279188 0.661770 0.334189 O\n0.032560 0.394069 0.927512 O\n0.074636 0.164366 0.845802 O\n0.237568 0.196285 0.142405 O\n0.097348 0.443398 0.579865 O\n0.063488 0.668773 0.664199 O\n0.198537 0.557496 0.165573 O\n0.017937 0.089786 0.633047 O\n0.986240 0.871619 0.396696 O\n0.816650 0.432826 0.830934 O\n0.909021 0.342366 0.315274 O\n0.904771 0.548749 0.403489 O\n0.720782 0.825451 0.861310 O\n0.934936 0.816221 0.156054 O\n0.981833 0.584395 0.076882 O\n0.729294 0.324819 0.656044 O\n0.844955 0.219370 0.156075 O\n0.680137 0.757897 0.635183 O\n0.644539 0.600227 0.358412 O\n0.613034 0.997572 0.356899 O\n0.398093 0.728326 0.904655 O\n0.599597 0.492948 0.145969 O\n0.440872 0.814303 0.556547 O\n0.493984 0.938606 0.186896 O\n0.227595 0.906305 0.403938 O\n0.323743 0.945415 0.065505 O\n",
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"elements": [
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"Mn",
"B",
"O"
],
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"density": 3.154800197881386,
"density_atomic": 0.09183647918266183,
"volume": 751.335423723722,
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"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
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"energy": -556.02943487,
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{
"id": "mp-1343018",
"created_at": "2022-09-04T14:43:14.836698Z",
"structure_string": "Ca4 Cr4 As4 O20\n1.0\n5.992207 0.000000 0.000000\n0.000000 7.561008 0.000000\n0.000000 0.000000 8.918245\nCa Cr As O\n4 4 4 20\ndirect\n0.972763 0.851182 0.669966 Ca\n0.527237 0.148818 0.169966 Ca\n0.027237 0.351182 0.830034 Ca\n0.472763 0.648818 0.330034 Ca\n0.255053 0.755951 0.995553 Cr\n0.244947 0.244049 0.495553 Cr\n0.744947 0.255951 0.504447 Cr\n0.755053 0.744049 0.004447 Cr\n0.480848 0.107264 0.808799 As\n0.019152 0.892736 0.308799 As\n0.519152 0.607264 0.691201 As\n0.980848 0.392736 0.191201 As\n0.508119 0.920528 0.926811 O\n0.991881 0.079472 0.426811 O\n0.491881 0.420528 0.573189 O\n0.008119 0.579472 0.073189 O\n0.415008 0.272036 0.930249 O\n0.084992 0.727964 0.430249 O\n0.584992 0.772036 0.569751 O\n0.915008 0.227964 0.069751 O\n0.731839 0.133694 0.715700 O\n0.768161 0.866306 0.215700 O\n0.268161 0.633694 0.784300 O\n0.231839 0.366306 0.284300 O\n0.251932 0.094928 0.691020 O\n0.248068 0.905072 0.191020 O\n0.748068 0.594928 0.808980 O\n0.751932 0.405072 0.308980 O\n0.997678 0.876193 0.916437 O\n0.502322 0.123807 0.416437 O\n0.002322 0.376193 0.583563 O\n0.497678 0.623807 0.083563 O\n",
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"formula_full": "Ca4 Cr4 As4 O20",
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"spacegroup": 19
},
{
"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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"formula_full": "Li8 Ti4 Co6 Sb6 O32",
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{
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"created_at": "2022-09-04T14:43:14.840081Z",
"structure_string": "K1 Eu1 Hf1 Ti1 O6\n1.0\n0.000000 -4.008531 -4.008531\n4.008531 -0.000000 -4.008531\n4.008531 -4.008531 -0.000000\nK Eu Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743799 0.256201 0.256201 O\n0.256201 0.743799 0.743799 O\n0.743799 0.256201 0.743799 O\n0.256201 0.743799 0.256201 O\n0.743799 0.743799 0.256201 O\n0.256201 0.256201 0.743799 O\n",
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"formula_full": "K1 Eu1 Hf1 Ti1 O6",
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{
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{
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}