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{
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"results": [
{
"id": "mp-759189",
"created_at": "2022-09-04T14:47:13.783986Z",
"structure_string": "Mn2 Al4 P4 H36 O36\n1.0\n7.073456 0.000000 0.000000\n-3.507780 9.636581 0.000000\n-0.027534 -3.478597 10.020629\nMn Al P H O\n2 4 4 36 36\ndirect\n0.630262 0.269528 0.510457 Mn\n0.369738 0.730472 0.489543 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.259118 0.748356 0.996265 Al\n0.740882 0.251644 0.003735 Al\n0.433269 0.092245 0.181456 P\n0.865420 0.461093 0.827702 P\n0.134580 0.538907 0.172298 P\n0.566731 0.907755 0.818544 P\n0.295396 0.035791 0.855146 H\n0.104189 0.056315 0.784060 H\n0.365088 0.049637 0.608528 H\n0.812982 0.010158 0.664907 H\n0.557701 0.149237 0.716296 H\n0.347805 0.348299 0.744252 H\n0.926559 0.178452 0.742021 H\n0.222902 0.445493 0.828683 H\n0.899161 0.126575 0.532983 H\n0.172392 0.230903 0.260080 H\n0.292179 0.329901 0.475895 H\n0.080317 0.258722 0.022044 H\n0.146383 0.385099 0.329920 H\n0.938296 0.183345 0.404997 H\n0.088117 0.530247 0.614029 H\n0.402006 0.466660 0.600329 H\n0.418260 0.272938 0.044258 H\n0.270453 0.666545 0.707705 H\n0.729547 0.333455 0.292295 H\n0.581740 0.727062 0.955742 H\n0.597994 0.533340 0.399671 H\n0.911883 0.469753 0.385971 H\n0.061704 0.816655 0.595003 H\n0.853617 0.614901 0.670080 H\n0.919683 0.741278 0.977956 H\n0.707821 0.670099 0.524105 H\n0.827608 0.769097 0.739920 H\n0.100839 0.873425 0.467017 H\n0.777098 0.554507 0.171317 H\n0.073441 0.821548 0.257979 H\n0.652195 0.651701 0.255748 H\n0.442299 0.850763 0.283704 H\n0.187018 0.989842 0.335093 H\n0.634912 0.950363 0.391472 H\n0.895811 0.943685 0.215940 H\n0.704604 0.964209 0.144854 H\n0.147636 0.015494 0.848191 O\n0.566265 0.065901 0.883095 O\n0.477785 0.146033 0.639081 O\n0.945644 0.092633 0.675596 O\n0.423219 0.124222 0.332323 O\n0.308251 0.386609 0.833377 O\n0.249650 0.114001 0.118936 O\n0.139430 0.291642 0.343434 O\n0.830920 0.135638 0.454626 O\n0.825288 0.310063 0.847681 O\n0.091414 0.560099 0.876206 O\n0.387725 0.363690 0.560287 O\n0.634561 0.200838 0.158087 O\n0.728423 0.539402 0.905190 O\n0.471766 0.673636 0.996979 O\n0.832813 0.439478 0.676505 O\n0.228828 0.593301 0.613632 O\n0.047722 0.825001 0.992712 O\n0.952278 0.174999 0.007288 O\n0.771172 0.406699 0.386368 O\n0.167187 0.560522 0.323495 O\n0.528234 0.326364 0.003021 O\n0.271577 0.460598 0.094810 O\n0.365439 0.799162 0.841913 O\n0.612275 0.636310 0.439713 O\n0.908586 0.439901 0.123794 O\n0.174712 0.689937 0.152319 O\n0.169080 0.864362 0.545374 O\n0.860570 0.708358 0.656566 O\n0.750350 0.885999 0.881064 O\n0.691749 0.613391 0.166623 O\n0.576781 0.875778 0.667677 O\n0.054356 0.907367 0.324404 O\n0.522215 0.853967 0.360919 O\n0.433735 0.934099 0.116905 O\n0.852364 0.984506 0.151809 O\n",
"nsites": 82,
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"elements": [
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"density": 2.319158036422119,
"density_atomic": 0.12005057279365662,
"volume": 683.0454706862741,
"volume_molar": 5.016336548723411,
"formula_full": "Mn2 Al4 P4 H36 O36",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -506.1072258399999,
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"energy_uncorrected": -478.03922584,
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"updated_at": "2021-11-28T01:37:53.183000Z",
"spacegroup": 2
},
{
"id": "mp-998333",
"created_at": "2022-09-04T14:47:13.789835Z",
"structure_string": "Cs1 Ca1 I3\n1.0\n4.408459 4.408643 0.000000\n-4.408459 4.408643 0.000000\n0.000000 0.001136 6.231499\nCs Ca I\n1 1 3\ndirect\n0.000171 0.000171 0.997980 Cs\n0.505202 0.505202 0.482575 Ca\n0.503799 0.001109 0.486832 I\n0.492636 0.492636 0.983670 I\n0.001109 0.503799 0.486832 I\n",
"nsites": 5,
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"elements": [
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"density": 3.795831241609599,
"density_atomic": 0.02064218855028169,
"volume": 242.2223781078566,
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"formula_full": "Cs1 Ca1 I3",
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"formula_anonymous": "ABC3",
"energy": -16.58662383,
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"updated_at": "2021-11-28T01:38:04.442000Z",
"spacegroup": 8
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{
"id": "mp-935669",
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"structure_string": "Li10 V4 P10 O36\n1.0\n9.362992 0.000000 0.000000\n-1.197004 10.544163 0.000000\n-0.168361 -0.379129 6.500691\nLi V P O\n10 4 10 36\ndirect\n0.873990 0.982470 0.044427 Li\n0.358486 0.827604 0.130722 Li\n0.659551 0.120103 0.210469 Li\n0.588151 0.554293 0.275848 Li\n0.862253 0.343135 0.367343 Li\n0.137747 0.656865 0.632657 Li\n0.411849 0.445707 0.724152 Li\n0.340449 0.879897 0.789531 Li\n0.641514 0.172396 0.869278 Li\n0.126010 0.017530 0.955573 Li\n0.050415 0.673848 0.232604 V\n0.403542 0.231214 0.356476 V\n0.596458 0.768786 0.643524 V\n0.949585 0.326152 0.767396 V\n0.800348 0.482677 0.046777 P\n0.401310 0.223319 0.013327 P\n0.101436 0.171579 0.271849 P\n0.824994 0.837285 0.418546 P\n0.348870 0.719936 0.416961 P\n0.651130 0.280064 0.583039 P\n0.175006 0.162715 0.581454 P\n0.898564 0.828421 0.728151 P\n0.598690 0.776681 0.986673 P\n0.199652 0.517323 0.953223 P\n0.687961 0.970103 0.015964 O\n0.905627 0.658049 0.076891 O\n0.318769 0.418395 0.036095 O\n0.166944 0.676139 0.067811 O\n0.524272 0.732257 0.112044 O\n0.754605 0.389828 0.180056 O\n0.482527 0.218786 0.161268 O\n0.046018 0.991382 0.169822 O\n0.814177 0.022668 0.325403 O\n0.238488 0.227857 0.249972 O\n0.916674 0.677111 0.369787 O\n0.021276 0.359153 0.260620 O\n0.387209 0.919176 0.340064 O\n0.413751 0.539452 0.347854 O\n0.596118 0.257241 0.421372 O\n0.696279 0.734142 0.448157 O\n0.201955 0.679357 0.396478 O\n0.100849 0.077563 0.427633 O\n0.899151 0.922437 0.572367 O\n0.798045 0.320643 0.603522 O\n0.303721 0.265858 0.551843 O\n0.403882 0.742759 0.578628 O\n0.586249 0.460548 0.652146 O\n0.612791 0.080824 0.659936 O\n0.978724 0.640847 0.739380 O\n0.083326 0.322889 0.630213 O\n0.761512 0.772143 0.750028 O\n0.185823 0.977332 0.674597 O\n0.953982 0.008618 0.830178 O\n0.517473 0.781214 0.838732 O\n0.245395 0.610172 0.819944 O\n0.475728 0.267743 0.887956 O\n0.833056 0.323861 0.932189 O\n0.681231 0.581605 0.963905 O\n0.094373 0.341951 0.923109 O\n0.312039 0.029897 0.984036 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Li-O-P-V",
"density": 2.998511946873939,
"density_atomic": 0.09348995786953529,
"volume": 641.7801587174706,
"volume_molar": 6.441484087952916,
"formula_full": "Li10 V4 P10 O36",
"formula_reduced": "Li5V2P5O18",
"formula_anonymous": "A2B5C5D18",
"energy": -284.66488642,
"energy_per_atom": -4.744414773666667,
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"updated_at": "2021-11-28T01:37:56.614000Z",
"spacegroup": 2
},
{
"id": "mp-1206806",
"created_at": "2022-09-04T14:47:14.227554Z",
"structure_string": "Cr1 Ag3 F6\n1.0\n0.000000 4.289333 4.289333\n4.289333 0.000000 4.289333\n4.289333 4.289333 0.000000\nCr Ag F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.774256 0.225744 0.225744 F\n0.225744 0.774256 0.774256 F\n0.225744 0.774256 0.225744 F\n0.774256 0.225744 0.774256 F\n0.225744 0.225744 0.774256 F\n0.774256 0.774256 0.225744 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.150902650005597,
"density_atomic": 0.06335789109246241,
"volume": 157.8335362426494,
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"formula_full": "Cr1 Ag3 F6",
"formula_reduced": "CrAg3F6",
"formula_anonymous": "AB3C6",
"energy": -48.28131365,
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"spacegroup": 225
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{
"id": "mp-1210822",
"created_at": "2022-09-04T14:47:13.239904Z",
"structure_string": "Mg2 Al4 Fe1 P4 O24\n1.0\n-5.139987 0.000000 0.000000\n2.545179 6.812531 0.000000\n-0.207587 -1.780948 -11.627536\nMg Al Fe P O\n2 4 1 4 24\ndirect\n0.045587 0.079963 0.269975 Mg\n0.954413 0.920037 0.730025 Mg\n0.000000 0.500000 0.000000 Al\n0.068570 0.603288 0.308069 Al\n0.931430 0.396712 0.691931 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.346476 0.727515 0.559912 P\n0.653524 0.272485 0.440088 P\n0.433120 0.862668 0.137201 P\n0.566880 0.137332 0.862799 P\n0.260298 0.586787 0.650543 O\n0.739702 0.413213 0.349457 O\n0.271562 0.615809 0.438515 O\n0.728438 0.384191 0.561485 O\n0.736332 0.997310 0.867870 O\n0.263668 0.002690 0.132130 O\n0.389121 0.786172 0.253451 O\n0.610879 0.213828 0.746549 O\n0.352509 0.697162 0.033090 O\n0.647491 0.302838 0.966910 O\n0.195558 0.882286 0.586045 O\n0.804442 0.117714 0.413955 O\n0.139023 0.369385 0.231645 O\n0.860977 0.630615 0.768355 O\n0.976291 0.830414 0.359190 O\n0.023709 0.169586 0.640810 O\n0.748715 0.983811 0.133817 O\n0.251285 0.016189 0.866183 O\n0.669579 0.837926 0.576177 O\n0.330421 0.162074 0.423823 O\n0.127561 0.301605 0.041177 O\n0.872439 0.698395 0.958823 O\n0.916937 0.543948 0.155910 O\n0.083063 0.456052 0.844090 O\n",
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"formula_full": "Mg2 Al4 Fe1 P4 O24",
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"spacegroup": 2
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{
"id": "mp-1176503",
"created_at": "2022-09-04T14:47:13.273643Z",
"structure_string": "Mn3 Fe2 Co3 O16\n1.0\n5.699148 -0.010663 -0.058586\n-2.858842 4.952218 -0.002055\n-0.092082 -0.056326 9.080205\nMn Fe Co O\n3 2 3 16\ndirect\n0.663972 0.833270 0.214962 Mn\n0.834448 0.664259 0.712915 Mn\n0.834055 0.168422 0.713392 Mn\n0.333179 0.666208 0.490972 Fe\n0.666585 0.334294 0.993459 Fe\n0.168162 0.834828 0.209725 Co\n0.167766 0.333945 0.209059 Co\n0.332816 0.165640 0.708081 Co\n0.165687 0.841675 0.603365 O\n0.044000 0.521604 0.329001 O\n0.329521 0.665242 0.103668 O\n0.007492 0.004651 0.317412 O\n0.005394 0.002154 0.818210 O\n0.165780 0.321621 0.603888 O\n0.477191 0.963213 0.334151 O\n0.476878 0.516388 0.333953 O\n0.319803 0.159848 0.108555 O\n0.672562 0.835558 0.598357 O\n0.513091 0.473013 0.832226 O\n0.513450 0.040004 0.832315 O\n0.663639 0.330916 0.603098 O\n0.840201 0.675432 0.104053 O\n0.964767 0.481843 0.837149 O\n0.839564 0.166172 0.103756 O\n",
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"formula_full": "Mn3 Fe2 Co3 O16",
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{
"id": "mp-1246749",
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"structure_string": "Ca6 In6 N10\n1.0\n6.514538 0.119515 -0.327253\n-0.597925 7.185363 0.227106\n-2.764141 -2.756720 7.998578\nCa In N\n6 6 10\ndirect\n0.817992 0.426873 0.592842 Ca\n0.182008 0.573127 0.407158 Ca\n0.684626 0.861645 0.894097 Ca\n0.315374 0.138355 0.105903 Ca\n0.609787 0.603550 0.196461 Ca\n0.390213 0.396450 0.803539 Ca\n0.890511 0.305705 0.963749 In\n0.109489 0.694295 0.036251 In\n0.725068 0.940397 0.562190 In\n0.274932 0.059603 0.437810 In\n0.172203 0.848713 0.726160 In\n0.827797 0.151287 0.273840 In\n0.977990 0.050877 0.821607 N\n0.022010 0.949123 0.178393 N\n0.872450 0.688460 0.483637 N\n0.127550 0.311540 0.516363 N\n0.764933 0.533198 0.847285 N\n0.235067 0.466802 0.152715 N\n0.410415 0.883504 0.606183 N\n0.589585 0.116496 0.393817 N\n0.359431 0.738186 0.934737 N\n0.640569 0.261814 0.065263 N\n",
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"formula_full": "Ca6 In6 N10",
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{
"id": "mp-680842",
"created_at": "2022-09-04T14:47:13.291798Z",
"structure_string": "Ca10 Mn2 Pb6\n1.0\n4.759104 -8.243011 0.000000\n4.759104 8.243011 0.000000\n0.000000 0.000000 6.922575\nCa Mn Pb\n10 2 6\ndirect\n0.707675 0.000000 0.750000 Ca\n0.292325 0.000000 0.250000 Ca\n0.292325 0.292325 0.750000 Ca\n0.000000 0.707675 0.750000 Ca\n0.333333 0.666667 0.500000 Ca\n0.666667 0.333333 0.500000 Ca\n0.707675 0.707675 0.250000 Ca\n0.000000 0.292325 0.250000 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.637522 0.250000 Pb\n0.000000 0.362478 0.750000 Pb\n0.362478 0.000000 0.750000 Pb\n0.362478 0.362478 0.250000 Pb\n0.637522 0.000000 0.250000 Pb\n0.637522 0.637522 0.750000 Pb\n",
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"formula_full": "Ca10 Mn2 Pb6",
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{
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