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{
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"results": [
{
"id": "mp-1214028",
"created_at": "2022-09-04T14:47:20.929946Z",
"structure_string": "Ca2 C4 O10\n1.0\n3.695884 5.007536 0.000000\n-3.695884 5.007536 0.000000\n0.000000 1.903251 5.986658\nCa C O\n2 4 10\ndirect\n0.809965 0.809965 0.011569 Ca\n0.190035 0.190035 0.988431 Ca\n0.606013 0.393987 0.000000 C\n0.393987 0.606013 0.000000 C\n0.932179 0.932179 0.460747 C\n0.067821 0.067821 0.539253 C\n0.571923 0.205146 0.993325 O\n0.428077 0.794854 0.006675 O\n0.794854 0.428077 0.006675 O\n0.205146 0.571923 0.993325 O\n0.952435 0.952435 0.252837 O\n0.047565 0.047565 0.747163 O\n0.817024 0.817024 0.613955 O\n0.182976 0.182976 0.386045 O\n0.643303 0.643303 0.418637 O\n0.356697 0.356697 0.581363 O\n",
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"formula_full": "Ca2 C4 O10",
"formula_reduced": "CaC2O5",
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{
"id": "mp-1238869",
"created_at": "2022-09-04T14:47:20.934118Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n6.262246 -0.018777 0.560098\n-0.071727 7.152430 1.111308\n-0.018151 -0.074348 12.189538\nTi Cr Cu S\n4 4 4 16\ndirect\n0.138983 0.701914 0.701377 Ti\n0.861017 0.298086 0.298623 Ti\n0.237321 0.884896 0.000656 Ti\n0.762679 0.115104 0.999344 Ti\n0.368005 0.556815 0.295161 Cr\n0.631995 0.443185 0.704839 Cr\n0.367049 0.045093 0.298730 Cr\n0.632951 0.954907 0.701270 Cr\n0.128050 0.199424 0.701287 Cu\n0.871950 0.800576 0.298713 Cu\n0.253458 0.374716 0.997953 Cu\n0.746541 0.625284 0.002047 Cu\n0.105382 0.651993 0.890482 S\n0.894618 0.348007 0.109518 S\n0.100009 0.149960 0.891817 S\n0.899991 0.850040 0.108183 S\n0.192908 0.780545 0.367884 S\n0.807092 0.219455 0.632116 S\n0.192882 0.285430 0.369598 S\n0.807118 0.714570 0.630402 S\n0.314085 0.971074 0.627543 S\n0.685915 0.028926 0.372457 S\n0.316129 0.462458 0.631573 S\n0.683871 0.537542 0.368427 S\n0.404581 0.094801 0.109443 S\n0.595419 0.905199 0.890557 S\n0.394453 0.601543 0.110719 S\n0.605547 0.398457 0.889281 S\n",
"nsites": 28,
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"elements": [
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"S"
],
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"density": 3.544620420561182,
"density_atomic": 0.05123046008143009,
"volume": 546.5498446723765,
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"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -179.4108603,
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"updated_at": "2021-11-28T01:38:05.145000Z",
"spacegroup": 2
},
{
"id": "mp-766385",
"created_at": "2022-09-04T14:47:20.925491Z",
"structure_string": "Li5 V12 O32\n1.0\n3.640113 6.776004 0.000000\n-3.640113 6.776004 0.000000\n0.000000 3.736172 11.574122\nLi V O\n5 12 32\ndirect\n0.124555 0.124555 0.683996 Li\n0.625377 0.625377 0.684370 Li\n0.376678 0.872431 0.316157 Li\n0.872431 0.376678 0.316157 Li\n0.087208 0.087208 0.051647 Li\n0.837347 0.837347 0.806633 V\n0.339776 0.339776 0.803646 V\n0.546586 0.046166 0.463243 V\n0.046166 0.546586 0.463243 V\n0.276721 0.276721 0.079396 V\n0.772321 0.772321 0.079614 V\n0.727145 0.228274 0.919487 V\n0.228274 0.727145 0.919487 V\n0.953549 0.953549 0.537494 V\n0.453377 0.453377 0.536693 V\n0.658988 0.159384 0.196793 V\n0.159384 0.658988 0.196793 V\n0.119742 0.618761 0.826219 O\n0.618761 0.119742 0.826219 O\n0.233698 0.233698 0.954674 O\n0.734075 0.734075 0.952598 O\n0.840684 0.840684 0.460367 O\n0.340952 0.340952 0.460223 O\n0.764307 0.764307 0.720958 O\n0.263582 0.263582 0.722161 O\n0.524219 0.025775 0.327232 O\n0.025775 0.524219 0.327232 O\n0.931881 0.431984 0.562379 O\n0.431984 0.931881 0.562379 O\n0.565989 0.065196 0.071699 O\n0.065196 0.565989 0.071699 O\n0.334174 0.836200 0.810071 O\n0.836200 0.334174 0.810071 O\n0.162752 0.162752 0.182494 O\n0.664965 0.664965 0.189300 O\n0.435197 0.435197 0.930545 O\n0.936100 0.936100 0.927912 O\n0.067886 0.067886 0.437882 O\n0.568014 0.568014 0.437957 O\n0.974225 0.974225 0.673298 O\n0.473784 0.473784 0.673528 O\n0.736723 0.235049 0.278530 O\n0.235049 0.736723 0.278530 O\n0.658768 0.159262 0.539804 O\n0.159262 0.658768 0.539804 O\n0.257433 0.777988 0.046142 O\n0.777988 0.257433 0.046142 O\n0.881451 0.881451 0.174729 O\n0.381777 0.381777 0.172546 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.3677900564399006,
"density_atomic": 0.08582019740465216,
"volume": 570.9611662737075,
"volume_molar": 7.017160228151083,
"formula_full": "Li5 V12 O32",
"formula_reduced": "Li5V12O32",
"formula_anonymous": "A5B12C32",
"energy": -392.63253268,
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"updated_at": "2021-11-28T01:38:03.255000Z",
"spacegroup": 8
},
{
"id": "mp-11171",
"created_at": "2022-09-04T14:47:20.946900Z",
"structure_string": "Li1 Rh1 F6\n1.0\n4.813700 -2.582744 0.000000\n4.813700 2.582744 0.000000\n3.427954 0.000000 4.253399\nLi Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.360243 0.761618 0.118462 F\n0.761618 0.118462 0.360243 F\n0.881538 0.639757 0.238382 F\n0.118462 0.360243 0.761618 F\n0.238382 0.881538 0.639757 F\n0.639757 0.238382 0.881538 F\n",
"nsites": 8,
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"elements": [
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"Rh",
"F"
],
"chemical_system": "F-Li-Rh",
"density": 3.5144252859445686,
"density_atomic": 0.0756420838721958,
"volume": 105.76123224628145,
"volume_molar": 7.961362844226975,
"formula_full": "Li1 Rh1 F6",
"formula_reduced": "LiRhF6",
"formula_anonymous": "ABC6",
"energy": -37.77596462,
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"updated_at": "2021-11-28T01:38:06.542000Z",
"spacegroup": 148
},
{
"id": "mp-685374",
"created_at": "2022-09-04T14:47:20.950271Z",
"structure_string": "Ti6 Fe10 O24\n1.0\n5.532788 0.000000 0.000000\n0.854792 7.529645 0.000000\n0.045202 0.004127 10.280761\nTi Fe O\n6 10 24\ndirect\n0.289971 0.142849 0.495161 Ti\n0.797749 0.644961 0.255256 Ti\n0.202251 0.355039 0.744744 Ti\n0.286255 0.142809 0.999610 Ti\n0.710029 0.857151 0.504839 Ti\n0.713745 0.857191 0.000390 Ti\n0.703363 0.356680 0.002766 Fe\n0.790687 0.649693 0.750672 Fe\n0.205270 0.849916 0.747513 Fe\n0.296637 0.643320 0.997234 Fe\n0.710739 0.354165 0.500583 Fe\n0.788692 0.148652 0.749355 Fe\n0.211308 0.851348 0.250645 Fe\n0.289261 0.645835 0.499417 Fe\n0.794730 0.150084 0.252487 Fe\n0.209313 0.350307 0.249328 Fe\n0.647360 0.598957 0.924057 O\n0.008164 0.249997 0.912020 O\n0.162837 0.588742 0.826384 O\n0.160769 0.107993 0.670289 O\n0.351553 0.909527 0.930853 O\n0.515512 0.752860 0.649014 O\n0.482748 0.257175 0.850612 O\n0.651287 0.087147 0.567228 O\n0.654923 0.606251 0.412892 O\n0.846529 0.894394 0.838847 O\n0.862579 0.410378 0.682764 O\n0.015866 0.239532 0.401874 O\n0.984134 0.760468 0.598126 O\n0.137421 0.589622 0.317236 O\n0.153471 0.105606 0.161153 O\n0.345077 0.393749 0.587108 O\n0.348713 0.912853 0.432772 O\n0.517252 0.742825 0.149388 O\n0.484488 0.247140 0.350986 O\n0.648447 0.090473 0.069147 O\n0.839231 0.892007 0.329711 O\n0.837163 0.411258 0.173616 O\n0.991836 0.750003 0.087980 O\n0.352640 0.401043 0.075943 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.767409288644077,
"density_atomic": 0.09339340243553927,
"volume": 428.29577846902254,
"volume_molar": 6.448143662135577,
"formula_full": "Ti6 Fe10 O24",
"formula_reduced": "Ti3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -345.01299046,
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"updated_at": "2021-11-28T01:38:07.178000Z",
"spacegroup": 2
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{
"id": "mp-1226113",
"created_at": "2022-09-04T14:47:20.958454Z",
"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
"nsites": 39,
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"elements": [
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"H",
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"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-Pd",
"density": 1.9504961888651595,
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"volume": 398.57435635259975,
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"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
"formula_reduced": "CuH18PdC4N4O11",
"formula_anonymous": "ABC4D4E11F18",
"energy": -234.34177614,
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"updated_at": "2021-11-28T01:38:06.573000Z",
"spacegroup": 5
},
{
"id": "mp-769527",
"created_at": "2022-09-04T14:47:20.970653Z",
"structure_string": "Li2 Mg1 Co13 O28\n1.0\n7.544693 0.000000 0.000000\n-2.204945 7.872414 0.000000\n-2.191010 -2.314208 8.045833\nLi Mg Co O\n2 1 13 28\ndirect\n0.579279 0.215788 0.291930 Li\n0.420721 0.784212 0.708070 Li\n0.500000 0.500000 0.500000 Mg\n0.928219 0.787851 0.215570 Co\n0.642853 0.928826 0.071080 Co\n0.862358 0.578209 0.434488 Co\n0.788400 0.361611 0.647370 Co\n0.572278 0.716443 0.287009 Co\n0.280841 0.848526 0.135870 Co\n0.719159 0.151474 0.864130 Co\n0.211600 0.638389 0.352630 Co\n0.427722 0.283557 0.712991 Co\n0.000000 0.000000 0.000000 Co\n0.137642 0.421791 0.565512 Co\n0.357147 0.071174 0.928920 Co\n0.071781 0.212149 0.784430 Co\n0.912343 0.008653 0.186108 O\n0.942392 0.569968 0.242350 O\n0.864209 0.349106 0.452363 O\n0.658251 0.710979 0.099811 O\n0.844683 0.799222 0.403426 O\n0.626541 0.152483 0.052827 O\n0.795141 0.582520 0.625502 O\n0.987989 0.221320 0.975313 O\n0.800714 0.137993 0.676366 O\n0.552464 0.938238 0.256169 O\n0.602462 0.499792 0.305435 O\n0.273595 0.077087 0.117611 O\n0.523606 0.266788 0.531322 O\n0.699858 0.366049 0.835532 O\n0.476394 0.733212 0.468678 O\n0.726405 0.922913 0.882389 O\n0.300142 0.633951 0.164468 O\n0.397538 0.500208 0.694565 O\n0.012011 0.778680 0.024687 O\n0.447536 0.061762 0.743831 O\n0.199286 0.862007 0.323634 O\n0.204859 0.417480 0.374498 O\n0.341749 0.289021 0.900189 O\n0.373459 0.847517 0.947172 O\n0.135791 0.650894 0.547637 O\n0.155317 0.200778 0.596574 O\n0.057608 0.430032 0.757650 O\n0.087657 0.991347 0.813892 O\n",
"nsites": 44,
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],
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"density": 4.351485773484485,
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"volume": 477.88182298785006,
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"formula_full": "Li2 Mg1 Co13 O28",
"formula_reduced": "Li2MgCo13O28",
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"energy": -291.45390782000004,
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{
"id": "mp-759859",
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"structure_string": "Mn1 Ni3 O4\n1.0\n3.025033 -4.286788 0.000000\n3.025033 4.286788 0.000000\n0.000000 0.000000 3.049062\nMn Ni O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.244426 0.755574 0.000000 O\n0.759908 0.759908 0.500000 O\n0.240092 0.240092 0.500000 O\n0.755574 0.244426 0.000000 O\n",
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"formula_full": "Mn1 Ni3 O4",
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{
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{
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}