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{
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"results": [
{
"id": "mp-759748",
"created_at": "2022-09-04T14:46:18.133030Z",
"structure_string": "Na4 Li8 Mn4 C8 S2 O32\n1.0\n0.000000 7.001552 7.005855\n6.747192 0.000000 7.005855\n6.747192 7.001552 0.000000\nNa Li Mn C S O\n4 8 4 8 2 32\ndirect\n0.779891 0.220109 0.779891 Na\n0.029891 0.470109 0.029891 Na\n0.220109 0.779891 0.220109 Na\n0.470109 0.029891 0.470109 Na\n0.149485 0.947937 0.615200 Li\n0.615200 0.287378 0.149485 Li\n0.302063 0.100515 0.962622 Li\n0.287378 0.615200 0.947937 Li\n0.962622 0.634800 0.302063 Li\n0.947937 0.149485 0.287378 Li\n0.634800 0.962622 0.100515 Li\n0.100515 0.302063 0.634800 Li\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.850777 0.452595 0.844623 C\n0.844623 0.852005 0.850777 C\n0.397995 0.405377 0.797405 C\n0.452595 0.850777 0.852005 C\n0.797405 0.399223 0.397995 C\n0.852005 0.844623 0.452595 C\n0.405377 0.397995 0.399223 C\n0.399223 0.797405 0.405377 C\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.984425 0.836323 0.725116 O\n0.845272 0.438876 0.720709 O\n0.720709 0.995143 0.845272 O\n0.522072 0.425126 0.789196 O\n0.460804 0.986394 0.727928 O\n0.725116 0.454136 0.984425 O\n0.413677 0.265575 0.795864 O\n0.454136 0.725116 0.836323 O\n0.254857 0.529291 0.811124 O\n0.438876 0.845272 0.995143 O\n0.438069 0.185513 0.186927 O\n0.063073 0.060510 0.811931 O\n0.986394 0.460804 0.824874 O\n0.425126 0.522072 0.263606 O\n0.189490 0.186927 0.185513 O\n0.185513 0.438069 0.189490 O\n0.064487 0.811931 0.060510 O\n0.060510 0.063073 0.064487 O\n0.824874 0.727928 0.986394 O\n0.263606 0.789196 0.425126 O\n0.186927 0.189490 0.438069 O\n0.811931 0.064487 0.063073 O\n0.811124 0.404728 0.254857 O\n0.995143 0.720709 0.438876 O\n0.795864 0.524884 0.413677 O\n0.836323 0.984425 0.454136 O\n0.524884 0.795864 0.265575 O\n0.789196 0.263606 0.522072 O\n0.727928 0.824874 0.460804 O\n0.529291 0.254857 0.404728 O\n0.404728 0.811124 0.529291 O\n0.265575 0.413677 0.524884 O\n",
"nsites": 58,
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"elements": [
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"Li",
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"C",
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"O"
],
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"density": 2.6075832391721994,
"density_atomic": 0.08762327192060924,
"volume": 661.9246089389437,
"volume_molar": 6.87276408196254,
"formula_full": "Na4 Li8 Mn4 C8 S2 O32",
"formula_reduced": "Na2Li4Mn2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -419.63436361,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.671000Z",
"spacegroup": 70
},
{
"id": "mp-759559",
"created_at": "2022-09-04T14:47:39.271030Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
"nsites": 28,
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"elements": [
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"B",
"P",
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],
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"density": 2.727492727974949,
"density_atomic": 0.08079110023839803,
"volume": 346.5728269249673,
"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
"energy": -191.98560263,
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"updated_at": "2021-11-28T01:38:16.527000Z",
"spacegroup": 11
},
{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mg-Na-O-P",
"density": 2.809331627650835,
"density_atomic": 0.09052241654974957,
"volume": 397.69154837150217,
"volume_molar": 6.652651342654264,
"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
"formula_reduced": "NaLiMgPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.72459611,
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"updated_at": "2021-11-28T01:35:43.146000Z",
"spacegroup": 14
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "F-Fe-Li-Na-O-P",
"density": 3.2004751120921897,
"density_atomic": 0.08684219405784872,
"volume": 829.0900613593226,
"volume_molar": 6.934579239198441,
"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
"formula_reduced": "NaLiFePO4F",
"formula_anonymous": "ABCDEF4",
"energy": -484.65292779999993,
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"updated_at": "2021-11-28T01:36:16.378000Z",
"spacegroup": 62
},
{
"id": "mp-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
"nsites": 52,
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"elements": [
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"P",
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],
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"density": 2.859746191339641,
"density_atomic": 0.08754969645365361,
"volume": 593.948375680861,
"volume_molar": 6.878539851006742,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -369.96910792,
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"updated_at": "2021-11-28T01:34:37.186000Z",
"spacegroup": 1
},
{
"id": "mp-1101478",
"created_at": "2022-09-04T14:44:22.860113Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.553809 0.000000 0.000000\n0.000000 8.555300 0.000000\n0.000000 0.971876 10.140359\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.253487 0.260188 0.634043 Na\n0.746513 0.260188 0.134043 Na\n0.512808 0.098790 0.885910 Li\n0.487192 0.098790 0.385910 Li\n0.720247 0.284582 0.626737 Li\n0.279753 0.284582 0.126737 Li\n0.779009 0.718277 0.874993 Li\n0.230998 0.725414 0.871164 Li\n0.769002 0.725414 0.371164 Li\n0.220991 0.718277 0.374993 Li\n0.980636 0.906178 0.622117 Li\n0.019364 0.906178 0.122117 Li\n0.005079 0.335303 0.892644 Fe\n0.994921 0.335303 0.392644 Fe\n0.496524 0.669742 0.602671 Fe\n0.503476 0.669742 0.102671 Fe\n0.504338 0.414542 0.857005 P\n0.495662 0.414542 0.357005 P\n0.991140 0.590443 0.634574 P\n0.008860 0.590443 0.134574 P\n0.993832 0.032370 0.853983 C\n0.006168 0.032370 0.353983 C\n0.507026 0.963063 0.654958 C\n0.492974 0.963063 0.154958 C\n0.533282 0.103118 0.689969 O\n0.466718 0.103118 0.189969 O\n0.991783 0.065650 0.975162 O\n0.008217 0.065650 0.475162 O\n0.994657 0.147769 0.760626 O\n0.005343 0.147769 0.260626 O\n0.319721 0.305731 0.903103 O\n0.691950 0.314767 0.909272 O\n0.308050 0.314767 0.409272 O\n0.680279 0.305731 0.403103 O\n0.512875 0.437426 0.703585 O\n0.968438 0.427462 0.583707 O\n0.487125 0.437426 0.203585 O\n0.031562 0.427462 0.083707 O\n0.493532 0.576131 0.911201 O\n0.999961 0.571043 0.788771 O\n0.506468 0.576131 0.411201 O\n0.000039 0.571043 0.288771 O\n0.812235 0.703081 0.586584 O\n0.183609 0.680220 0.577609 O\n0.816391 0.680220 0.077609 O\n0.187765 0.703081 0.086584 O\n0.489841 0.844213 0.745385 O\n0.510159 0.844213 0.245385 O\n0.497793 0.935822 0.532175 O\n0.502207 0.935822 0.032175 O\n0.995340 0.888672 0.822052 O\n0.004660 0.888672 0.322052 O\n",
"nsites": 52,
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"elements": [
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],
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"volume": 568.5679227352455,
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.75045578,
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"spacegroup": 7
},
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"volume_molar": 7.135147742663874,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80485366,
"energy_per_atom": -7.053939493461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54485366,
"band_gap": 3.6191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.654000Z",
"spacegroup": 2
}
]
}