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{
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{
"id": "mp-1192706",
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"structure_string": "Ta8 Co8 Si14\n1.0\n-6.273519 6.273519 2.489833\n6.273519 -6.273519 2.489833\n6.273519 6.273519 -2.489833\nTa Co Si\n8 8 14\ndirect\n0.133733 0.133733 0.267466 Ta\n0.866267 0.866267 0.732534 Ta\n0.866267 0.133733 0.000000 Ta\n0.133733 0.866267 0.000000 Ta\n0.500000 0.310135 0.810135 Ta\n0.500000 0.689865 0.189865 Ta\n0.689865 0.500000 0.189865 Ta\n0.310135 0.500000 0.810135 Ta\n0.398642 0.898642 0.797284 Co\n0.101358 0.601358 0.202716 Co\n0.101358 0.898642 0.500000 Co\n0.398642 0.601358 0.500000 Co\n0.601358 0.398642 0.500000 Co\n0.898642 0.101358 0.500000 Co\n0.898642 0.398642 0.797284 Co\n0.601358 0.101358 0.202716 Co\n0.500000 0.094550 0.594550 Si\n0.500000 0.905450 0.405450 Si\n0.905450 0.500000 0.405450 Si\n0.094550 0.500000 0.594550 Si\n0.751157 0.751157 0.000000 Si\n0.248843 0.248843 0.000000 Si\n0.291094 0.291094 0.582188 Si\n0.708906 0.708906 0.417812 Si\n0.708906 0.291094 0.000000 Si\n0.291094 0.708906 0.000000 Si\n0.000000 0.296483 0.296483 Si\n0.000000 0.703517 0.703517 Si\n0.703517 0.000000 0.703517 Si\n0.296483 0.000000 0.296483 Si\n",
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{
"id": "mp-759094",
"created_at": "2022-09-04T14:43:41.248842Z",
"structure_string": "La24 Ni12 O49\n1.0\n11.063992 -5.526280 0.000154\n5.533319 5.528916 0.000648\n5.533047 0.001731 12.632293\nLa Ni O\n24 12 49\ndirect\n0.123821 0.121164 0.137116 La\n0.214026 0.218585 0.362051 La\n0.119371 0.619948 0.137577 La\n0.117653 0.119636 0.637899 La\n0.122169 0.623721 0.637373 La\n0.455996 0.455873 0.136170 La\n0.547080 0.040855 0.363213 La\n0.209973 0.211053 0.860532 La\n0.212916 0.710794 0.361578 La\n0.541238 0.551490 0.362242 La\n0.210520 0.718080 0.860868 La\n0.550130 0.045720 0.856625 La\n0.452704 0.957165 0.136119 La\n0.785055 0.283588 0.137885 La\n0.459426 0.451046 0.638956 La\n0.789255 0.790765 0.137915 La\n0.452920 0.955314 0.643255 La\n0.781578 0.289780 0.639142 La\n0.882789 0.372184 0.362756 La\n0.545949 0.548178 0.856966 La\n0.882326 0.384603 0.860969 La\n0.877439 0.882909 0.363069 La\n0.780684 0.783177 0.642901 La\n0.880916 0.876366 0.860767 La\n0.998665 0.999647 0.001636 Ni\n0.999599 0.498380 0.002856 Ni\n0.999720 0.999176 0.501737 Ni\n0.999199 0.500054 0.502037 Ni\n0.334800 0.335119 0.996713 Ni\n0.666789 0.167410 0.997896 Ni\n0.331477 0.836063 0.998043 Ni\n0.332429 0.333233 0.502136 Ni\n0.667047 0.169321 0.498519 Ni\n0.332476 0.833912 0.501278 Ni\n0.669137 0.665279 0.999631 Ni\n0.667149 0.664791 0.497545 Ni\n0.052179 0.060894 0.321114 O\n0.002864 0.251302 0.495070 O\n0.166400 0.415594 0.002272 O\n0.274042 0.265094 0.178088 O\n0.060575 0.064038 0.823315 O\n0.069215 0.556582 0.321495 O\n0.164741 0.416078 0.505165 O\n0.329978 0.086406 0.498409 O\n0.498011 0.249690 0.005510 O\n0.333368 0.583333 0.002219 O\n0.004112 0.748762 0.498961 O\n0.160081 0.912055 0.015351 O\n0.055524 0.553452 0.822733 O\n0.383415 0.397584 0.321676 O\n0.281053 0.781705 0.177137 O\n0.277472 0.279749 0.675915 O\n0.605929 0.117169 0.178263 O\n0.500848 0.249418 0.495006 O\n0.333075 0.586143 0.495814 O\n0.168323 0.919727 0.494469 O\n0.831286 0.083617 0.003492 O\n0.503064 0.752673 0.991333 O\n0.000496 0.751351 0.995954 O\n0.336963 0.084196 0.995032 O\n0.607318 0.170849 0.669728 O\n0.265617 0.775395 0.675554 O\n0.601794 0.597174 0.178055 O\n0.390423 0.401627 0.824442 O\n0.734318 0.203676 0.321168 O\n0.399949 0.889365 0.321391 O\n0.664376 0.915259 0.003726 O\n0.999166 0.248239 0.003874 O\n0.497678 0.752267 0.504010 O\n0.674941 0.424744 0.474293 O\n0.832498 0.077373 0.504527 O\n0.829784 0.576346 0.014956 O\n0.340859 0.913652 0.826160 O\n0.726833 0.214077 0.824888 O\n0.717979 0.746904 0.321167 O\n0.944597 0.447794 0.179572 O\n0.614532 0.549315 0.669554 O\n0.662710 0.913202 0.509868 O\n0.579909 0.832993 0.753714 O\n0.666991 0.419567 0.994407 O\n0.835589 0.587513 0.494828 O\n0.938220 0.436693 0.676207 O\n0.937058 0.929488 0.178847 O\n0.771607 0.706888 0.825810 O\n0.952981 0.942911 0.675546 O\n",
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"elements": [
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],
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"density": 6.9087052026815075,
"density_atomic": 0.07333938116634843,
"volume": 1158.9953262245688,
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"formula_full": "La24 Ni12 O49",
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"energy": -688.0312357399999,
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{
"id": "mp-756684",
"created_at": "2022-09-04T14:43:41.367323Z",
"structure_string": "Sr2 Li2 Nb3 O10\n1.0\n0.000000 2.855382 13.306281\n2.853696 0.000000 13.306281\n2.853696 2.855382 0.000000\nSr Li Nb O\n2 2 3 10\ndirect\n0.416751 0.418490 0.581510 Sr\n0.581510 0.583249 0.416751 Sr\n0.749984 0.750016 0.749984 Li\n0.249984 0.250016 0.249984 Li\n0.985995 0.014005 0.985995 Nb\n0.157878 0.157191 0.842809 Nb\n0.842809 0.842122 0.157878 Nb\n0.070407 0.081955 0.918045 O\n0.648214 0.650132 0.850555 O\n0.228410 0.229383 0.770617 O\n0.850555 0.851099 0.648214 O\n0.770617 0.771590 0.228410 O\n0.918045 0.929593 0.070407 O\n0.486247 0.513753 0.978724 O\n0.148901 0.149445 0.349868 O\n0.978724 0.021276 0.486247 O\n0.349868 0.351786 0.148901 O\n",
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"elements": [
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"density": 4.807686128364541,
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"volume": 216.84959240650952,
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"formula_full": "Sr2 Li2 Nb3 O10",
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},
{
"id": "mp-1095929",
"created_at": "2022-09-04T14:43:41.373023Z",
"structure_string": "Nb1 V2 Mo1\n1.0\n-4.405504 5.271732 7.567309\n4.405504 -5.271732 7.567309\n4.405504 5.271732 -7.567309\nNb V Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.251541 0.251541 V\n0.000000 0.748459 0.748459 V\n0.000000 0.500000 0.500000 Mo\n",
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{
"id": "mp-504740",
"created_at": "2022-09-04T14:43:41.605045Z",
"structure_string": "Eu4 Al32 Fe8\n1.0\n4.001135 0.000000 0.000000\n0.000000 12.504201 0.000000\n0.000000 0.000000 14.501187\nEu Al Fe\n4 32 8\ndirect\n0.000000 0.340003 0.318166 Eu\n0.000000 0.659997 0.681834 Eu\n0.000000 0.840003 0.181834 Eu\n0.000000 0.159997 0.818166 Eu\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.234973 0.171020 Al\n0.500000 0.765027 0.828980 Al\n0.500000 0.734973 0.328980 Al\n0.500000 0.265027 0.671020 Al\n0.500000 0.452931 0.178515 Al\n0.500000 0.547069 0.821485 Al\n0.500000 0.952931 0.321485 Al\n0.500000 0.047069 0.678515 Al\n0.500000 0.158850 0.380460 Al\n0.500000 0.841150 0.619540 Al\n0.500000 0.658850 0.119540 Al\n0.500000 0.341150 0.880460 Al\n0.000000 0.336908 0.046630 Al\n0.000000 0.663092 0.953370 Al\n0.000000 0.836908 0.453370 Al\n0.000000 0.163092 0.546630 Al\n0.000000 0.094043 0.254497 Al\n0.000000 0.905957 0.745503 Al\n0.000000 0.594043 0.245503 Al\n0.000000 0.405957 0.754497 Al\n0.500000 0.333428 0.493181 Al\n0.500000 0.666572 0.506819 Al\n0.500000 0.833428 0.006819 Al\n0.500000 0.166572 0.993181 Al\n0.500000 0.025939 0.132698 Al\n0.500000 0.974061 0.867302 Al\n0.500000 0.525939 0.367302 Al\n0.500000 0.474061 0.632698 Al\n0.000000 0.035629 0.409870 Fe\n0.000000 0.964371 0.590130 Fe\n0.000000 0.535629 0.090130 Fe\n0.000000 0.464371 0.909870 Fe\n0.000000 0.148892 0.098953 Fe\n0.000000 0.851108 0.901047 Fe\n0.000000 0.648892 0.401047 Fe\n0.000000 0.351108 0.598953 Fe\n",
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{
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"structure_string": "Mn2 Ni2 O6\n1.0\n-2.804293 4.118866 -0.000208\n-1.620545 -4.117683 -3.135421\n-4.426871 0.000277 2.287547\nMn Ni O\n2 2 6\ndirect\n0.313692 0.470537 0.843153 Mn\n0.686308 0.529462 0.156848 Mn\n0.713817 0.070759 0.643100 Ni\n0.286183 0.929241 0.356900 Ni\n0.175699 0.734505 0.050024 O\n0.508803 0.734502 0.441151 O\n0.784552 0.734477 0.774273 O\n0.824302 0.265496 0.949976 O\n0.491197 0.265498 0.558848 O\n0.215448 0.265523 0.225726 O\n",
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{
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{
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"structure_string": "Y1 Tm1 Mg2\n1.0\n0.000000 3.779153 3.779153\n3.779153 0.000000 3.779153\n3.779153 3.779153 0.000000\nY Tm Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-1223510",
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"structure_string": "K2 Bi2 Pb2\n1.0\n-3.299947 3.521631 5.066680\n3.299947 -3.521631 5.066680\n3.299947 3.521631 -5.066680\nK Bi Pb\n2 2 2\ndirect\n0.999686 0.999686 0.000000 K\n0.251773 0.751773 0.500000 K\n0.628160 0.359760 0.268400 Bi\n0.091361 0.359760 0.731600 Bi\n0.639510 0.381691 0.742181 Pb\n0.639510 0.897329 0.257819 Pb\n",
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{
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"elements": [
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],
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"density": 7.1738342212960875,
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"volume": 233.40302450830814,
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"formula_full": "Ca3 B6 Rh8",
"formula_reduced": "Ca3(B3Rh4)2",
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"updated_at": "2021-11-28T01:36:22.328000Z",
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},
{
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"created_at": "2022-09-04T14:43:41.369816Z",
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"formula_full": "La2 Sb2 Pd2",
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},
{
"id": "mp-1396571",
"created_at": "2022-09-04T14:43:41.391487Z",
"structure_string": "Li2 Ni4 O8\n1.0\n5.642298 0.000000 0.000000\n-2.710133 4.997051 0.000000\n-0.145703 -3.259200 4.719523\nLi Ni O\n2 4 8\ndirect\n0.243476 0.365568 0.869341 Li\n0.756524 0.634432 0.130659 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.962571 0.229346 0.291945 O\n0.460663 0.218768 0.285417 O\n0.037429 0.770654 0.708055 O\n0.971380 0.230216 0.727764 O\n0.539337 0.781232 0.714583 O\n0.498897 0.788130 0.256692 O\n0.028620 0.769784 0.272236 O\n0.501103 0.211870 0.743308 O\n",
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.700240529464077,
"density_atomic": 0.10521075255302773,
"volume": 133.0662471304328,
"volume_molar": 5.723883361602946,
"formula_full": "Li2 Ni4 O8",
"formula_reduced": "Li(NiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:16.633000Z",
"spacegroup": 2
}
]
}