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{
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"results": [
{
"id": "mp-760843",
"created_at": "2022-09-04T14:47:25.071774Z",
"structure_string": "Na11 Mn13 O32\n1.0\n2.997257 5.272324 0.000000\n-2.997257 5.272324 0.000000\n0.000000 4.213331 20.853542\nNa Mn O\n11 13 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.291027 0.291027 0.647759 Na\n0.976290 0.976290 0.590042 Na\n0.708973 0.708973 0.352241 Na\n0.023710 0.023710 0.409958 Na\n0.463115 0.463115 0.095947 Na\n0.123094 0.123094 0.129910 Na\n0.785160 0.785160 0.159093 Na\n0.536885 0.536885 0.904053 Na\n0.214840 0.214840 0.840907 Na\n0.876906 0.876906 0.870090 Na\n0.637924 0.637924 0.620314 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.362076 0.362076 0.379686 Mn\n0.242853 0.747879 0.259582 Mn\n0.000000 0.500000 0.000000 Mn\n0.747879 0.242853 0.259582 Mn\n0.243347 0.243347 0.258760 Mn\n0.000000 0.000000 0.000000 Mn\n0.252121 0.757147 0.740418 Mn\n0.500000 0.000000 0.000000 Mn\n0.756653 0.756653 0.741240 Mn\n0.757147 0.252121 0.740418 Mn\n0.816906 0.377198 0.566137 O\n0.701482 0.701482 0.454844 O\n0.801597 0.801597 0.552526 O\n0.298518 0.298518 0.545156 O\n0.622802 0.183094 0.433863 O\n0.183094 0.622802 0.433863 O\n0.941707 0.398548 0.213761 O\n0.108875 0.528247 0.312925 O\n0.377198 0.816906 0.566137 O\n0.526922 0.526922 0.315924 O\n0.431276 0.431276 0.210985 O\n0.296901 0.296901 0.046935 O\n0.945095 0.945095 0.214035 O\n0.198403 0.198403 0.447474 O\n0.060563 0.060563 0.306264 O\n0.398548 0.941707 0.213761 O\n0.145319 0.704607 0.952672 O\n0.528247 0.108875 0.312925 O\n0.854681 0.295393 0.047328 O\n0.295393 0.854681 0.047328 O\n0.186277 0.186277 0.950065 O\n0.703099 0.703099 0.953065 O\n0.568724 0.568724 0.789015 O\n0.473078 0.473078 0.684076 O\n0.813723 0.813723 0.049935 O\n0.891125 0.471753 0.687075 O\n0.471753 0.891125 0.687075 O\n0.704607 0.145319 0.952672 O\n0.058293 0.601452 0.786239 O\n0.601452 0.058293 0.786239 O\n0.054905 0.054905 0.785965 O\n0.939437 0.939437 0.693736 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.7264888368264435,
"density_atomic": 0.08496736028545666,
"volume": 659.0766126176238,
"volume_molar": 7.087593094298792,
"formula_full": "Na11 Mn13 O32",
"formula_reduced": "Na11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -396.46848844,
"energy_per_atom": -7.079794436428571,
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"energy_uncorrected": -352.80048844,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:09.521000Z",
"spacegroup": 12
},
{
"id": "mp-683957",
"created_at": "2022-09-04T14:47:25.445078Z",
"structure_string": "Nd8 Cu2 Te10 Cl6 O30\n1.0\n2.865626 11.631747 0.000000\n-2.865626 11.631747 0.000000\n0.000000 10.285185 14.677655\nNd Cu Te Cl O\n8 2 10 6 30\ndirect\n0.770116 0.229884 0.500000 Nd\n0.404161 0.777191 0.573436 Nd\n0.617440 0.963816 0.628908 Nd\n0.410437 0.750412 0.801190 Nd\n0.822614 0.177386 0.000000 Nd\n0.036184 0.382560 0.371092 Nd\n0.222809 0.595839 0.426564 Nd\n0.249588 0.589563 0.198810 Nd\n0.747252 0.667091 0.086617 Cu\n0.332909 0.252748 0.913383 Cu\n0.419970 0.798218 0.352216 Te\n0.927061 0.480520 0.588264 Te\n0.862838 0.146546 0.266657 Te\n0.519480 0.072939 0.411737 Te\n0.166890 0.643077 0.977505 Te\n0.201782 0.580030 0.647784 Te\n0.673348 0.942208 0.187211 Te\n0.356923 0.833110 0.022495 Te\n0.853454 0.137162 0.733343 Te\n0.057792 0.326652 0.812789 Te\n0.565914 0.053851 0.778452 Cl\n0.012825 0.373885 0.001436 Cl\n0.626115 0.987175 0.998564 Cl\n0.439524 0.759509 0.178342 Cl\n0.240491 0.560476 0.821658 Cl\n0.946149 0.434086 0.221548 Cl\n0.156476 0.032659 0.434676 O\n0.801527 0.566022 0.504510 O\n0.420343 0.345954 0.574045 O\n0.541010 0.516705 0.064448 O\n0.438935 0.591782 0.406469 O\n0.433978 0.198473 0.495490 O\n0.540775 0.344951 0.301428 O\n0.911795 0.066768 0.381655 O\n0.026972 0.929727 0.896586 O\n0.914849 0.684823 0.517936 O\n0.152109 0.981075 0.702218 O\n0.933232 0.088205 0.618345 O\n0.248094 0.391952 0.351335 O\n0.655049 0.459225 0.698572 O\n0.798211 0.421875 0.848249 O\n0.967341 0.843524 0.565324 O\n0.957072 0.563119 0.704734 O\n0.914294 0.709595 0.259259 O\n0.070273 0.973028 0.103414 O\n0.578125 0.201789 0.151751 O\n0.608048 0.751906 0.648665 O\n0.654046 0.579657 0.425955 O\n0.018925 0.847891 0.297782 O\n0.483295 0.458990 0.935552 O\n0.315177 0.085151 0.482064 O\n0.290405 0.085706 0.740741 O\n0.235543 0.941047 0.924964 O\n0.058953 0.764457 0.075036 O\n0.436881 0.042928 0.295266 O\n0.408218 0.561065 0.593531 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Nd",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Nd-O-Te",
"density": 5.514993215984811,
"density_atomic": 0.057231733398015086,
"volume": 978.4781392265536,
"volume_molar": 10.522380508937827,
"formula_full": "Nd8 Cu2 Te10 Cl6 O30",
"formula_reduced": "Nd4CuTe5(ClO5)3",
"formula_anonymous": "AB3C4D5E15",
"energy": -370.66484586,
"energy_per_atom": -6.619015104642857,
"energy_above_hull": null,
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"energy_uncorrected": -346.37084586,
"band_gap": 1.2912,
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"total_magnetization": 0.0050595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.408000Z",
"spacegroup": 5
},
{
"id": "mp-1662514",
"created_at": "2022-09-04T14:47:14.387653Z",
"structure_string": "Li8 V6 Sn6 Te4 O32\n1.0\n3.141743 5.412977 0.017349\n-9.504556 5.459381 0.025109\n-0.006172 0.036255 10.132597\nLi V Sn Te O\n8 6 6 4 32\ndirect\n0.502532 0.168353 0.904313 Li\n0.002561 0.668362 0.904283 Li\n0.989316 0.002956 0.988095 Li\n0.489264 0.502936 0.988068 Li\n0.994051 0.999584 0.497956 Li\n0.493885 0.499486 0.497959 Li\n0.500108 0.833235 0.399701 Li\n0.000072 0.333232 0.399675 Li\n0.250707 0.585088 0.212349 V\n0.747561 0.912599 0.714694 V\n0.247422 0.412465 0.714647 V\n0.750588 0.085161 0.212400 V\n0.502760 0.668952 0.712223 V\n0.002897 0.168917 0.712255 V\n0.250793 0.913585 0.713470 Sn\n0.750724 0.413553 0.713511 Sn\n0.499443 0.333013 0.214859 Sn\n0.999497 0.833023 0.214882 Sn\n0.249079 0.085596 0.212894 Sn\n0.749061 0.585573 0.212895 Sn\n0.510103 0.155825 0.497253 Te\n0.010114 0.655787 0.497218 Te\n0.507118 0.832006 0.978387 Te\n0.007003 0.331903 0.978552 Te\n0.264650 0.243078 0.330554 O\n0.764710 0.743057 0.330582 O\n0.497590 0.168639 0.104507 O\n0.997607 0.668606 0.104529 O\n0.000751 0.999776 0.317580 O\n0.500776 0.499752 0.317549 O\n0.994365 0.994316 0.806732 O\n0.494303 0.494230 0.806644 O\n0.226225 0.927212 0.097725 O\n0.726233 0.427201 0.097749 O\n0.751532 0.072374 0.595889 O\n0.251434 0.572214 0.595831 O\n0.504807 0.841758 0.608606 O\n0.004729 0.341679 0.608562 O\n0.727697 0.767629 0.844560 O\n0.227668 0.267547 0.844543 O\n0.501934 0.340117 0.601847 O\n0.001894 0.840348 0.601841 O\n0.249605 0.075270 0.595116 O\n0.749479 0.575111 0.595049 O\n0.732030 0.239049 0.326367 O\n0.231939 0.739016 0.326376 O\n0.502886 0.019472 0.336105 O\n0.002830 0.519528 0.336281 O\n0.499194 0.979911 0.844262 O\n0.999141 0.479843 0.844175 O\n0.280768 0.761974 0.847213 O\n0.780691 0.261917 0.847238 O\n0.769554 0.929361 0.105342 O\n0.269480 0.429368 0.105409 O\n0.493546 0.649865 0.099206 O\n0.993588 0.149897 0.099165 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"V",
"Sn",
"Te",
"O"
],
"chemical_system": "Li-O-Sn-Te-V",
"density": 5.006842789006721,
"density_atomic": 0.08056554700244085,
"volume": 695.0862010321036,
"volume_molar": 7.474833826694617,
"formula_full": "Li8 V6 Sn6 Te4 O32",
"formula_reduced": "Li4V3Sn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -382.2737681,
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"energy_uncorrected": -350.0897681,
"band_gap": 1.0821000000000005,
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"updated_at": "2021-11-28T01:37:58.830000Z",
"spacegroup": 1
},
{
"id": "mp-530381",
"created_at": "2022-09-04T14:47:25.013647Z",
"structure_string": "Al16 Co8 O32\n1.0\n18.980050 -2.892112 0.000000\n18.980050 2.892112 0.000000\n18.539360 0.000000 4.989863\nAl Co O\n16 8 32\ndirect\n0.688040 0.688040 0.688040 Al\n0.721972 0.217104 0.217104 Al\n0.217104 0.217104 0.721972 Al\n0.217104 0.721972 0.217104 Al\n0.469238 0.968599 0.968599 Al\n0.968599 0.968599 0.469238 Al\n0.093943 0.093943 0.093943 Al\n0.968599 0.469238 0.968599 Al\n0.218889 0.719023 0.719023 Al\n0.719023 0.719023 0.218889 Al\n0.843903 0.843903 0.843903 Al\n0.719023 0.218889 0.719023 Al\n0.972659 0.466466 0.466466 Al\n0.466466 0.466466 0.972659 Al\n0.593854 0.593854 0.593854 Al\n0.466466 0.972659 0.466466 Al\n0.999255 0.999255 0.999255 Co\n0.437026 0.437026 0.437026 Co\n0.343105 0.343105 0.343105 Co\n0.749961 0.749961 0.749961 Co\n0.187599 0.187599 0.187599 Co\n0.938378 0.938378 0.938378 Co\n0.500174 0.500174 0.500174 Co\n0.249727 0.249727 0.249727 Co\n0.531707 0.037112 0.531707 O\n0.401409 0.401409 0.401409 O\n0.531707 0.531707 0.037112 O\n0.037112 0.531707 0.531707 O\n0.263658 0.819884 0.263658 O\n0.364867 0.925549 0.925549 O\n0.034661 0.034661 0.034661 O\n0.152553 0.152553 0.152553 O\n0.925549 0.925549 0.364867 O\n0.263658 0.263658 0.819884 O\n0.819884 0.263658 0.263658 O\n0.925549 0.364867 0.925549 O\n0.013169 0.571373 0.013169 O\n0.116382 0.674382 0.674382 O\n0.674382 0.674382 0.116382 O\n0.903036 0.903036 0.903036 O\n0.013169 0.013169 0.571373 O\n0.784824 0.784824 0.784824 O\n0.571373 0.013169 0.013169 O\n0.674382 0.116382 0.674382 O\n0.760978 0.326089 0.760978 O\n0.865972 0.424617 0.424617 O\n0.655761 0.655761 0.655761 O\n0.760978 0.760978 0.326089 O\n0.424617 0.424617 0.865972 O\n0.534930 0.534930 0.534930 O\n0.326089 0.760978 0.760978 O\n0.424617 0.865972 0.424617 O\n0.627554 0.165596 0.165596 O\n0.165596 0.165596 0.627554 O\n0.284175 0.284175 0.284175 O\n0.165596 0.627554 0.165596 O\n",
"nsites": 56,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.289639502107008,
"density_atomic": 0.10222496011475965,
"volume": 547.8114145227678,
"volume_molar": 5.891066871769313,
"formula_full": "Al16 Co8 O32",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -434.01674358,
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"updated_at": "2021-11-28T01:38:03.193000Z",
"spacegroup": 160
},
{
"id": "mp-1200255",
"created_at": "2022-09-04T14:47:17.345999Z",
"structure_string": "Zn8 P6 H14 N4 O24\n1.0\n5.312670 0.000000 0.000000\n-2.596463 7.774023 0.000000\n-0.625440 -1.530307 16.062508\nZn P H N O\n8 6 14 4 24\ndirect\n0.213427 0.334906 0.043774 Zn\n0.786573 0.665094 0.956226 Zn\n0.613502 0.133019 0.129499 Zn\n0.386498 0.866981 0.870501 Zn\n0.189693 0.498016 0.393296 Zn\n0.810307 0.501984 0.606704 Zn\n0.920824 0.076644 0.386380 Zn\n0.079176 0.923356 0.613620 Zn\n0.636540 0.258942 0.941506 P\n0.363460 0.741058 0.058494 P\n0.175356 0.253800 0.227334 P\n0.824644 0.746200 0.772666 P\n0.793664 0.702534 0.447171 P\n0.206336 0.297466 0.552829 P\n0.551500 0.184431 0.437241 H\n0.448500 0.815569 0.562759 H\n0.499252 0.130264 0.335346 H\n0.500748 0.869736 0.664654 H\n0.417635 0.978100 0.400875 H\n0.582365 0.021900 0.599125 H\n0.968830 0.650303 0.176148 H\n0.031170 0.349697 0.823852 H\n0.843523 0.593449 0.268610 H\n0.156477 0.406551 0.731390 H\n0.647952 0.618702 0.186941 H\n0.352048 0.381298 0.813059 H\n0.881666 0.793297 0.237982 H\n0.118334 0.206703 0.762018 H\n0.555578 0.093088 0.390473 N\n0.444422 0.906912 0.609527 N\n0.835500 0.663494 0.218743 N\n0.164500 0.336506 0.781257 N\n0.493004 0.216788 0.025364 O\n0.506996 0.783212 0.974636 O\n0.586126 0.424960 0.915273 O\n0.413874 0.575040 0.084727 O\n0.936354 0.284792 0.954374 O\n0.063646 0.715208 0.045626 O\n0.506383 0.114621 0.871679 O\n0.493617 0.885379 0.128321 O\n0.010897 0.234734 0.140570 O\n0.989103 0.765266 0.859430 O\n0.032810 0.093000 0.272213 O\n0.967190 0.907000 0.727787 O\n0.181991 0.425890 0.274916 O\n0.818009 0.574110 0.725084 O\n0.462039 0.259962 0.210075 O\n0.537961 0.740038 0.789925 O\n0.848875 0.709513 0.544894 O\n0.151125 0.290487 0.455106 O\n0.984533 0.869903 0.418478 O\n0.015467 0.130097 0.581522 O\n0.500245 0.693153 0.431791 O\n0.499755 0.306847 0.568209 O\n0.848049 0.543909 0.403694 O\n0.151951 0.456091 0.596306 O\n",
"nsites": 56,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Zn",
"density": 2.911693851332811,
"density_atomic": 0.08441429710743774,
"volume": 663.3947319223232,
"volume_molar": 7.134029384069099,
"formula_full": "Zn8 P6 H14 N4 O24",
"formula_reduced": "Zn4P3H7(NO6)2",
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"energy": -344.02369728,
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"updated_at": "2021-11-28T01:38:06.127000Z",
"spacegroup": 2
},
{
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.056310924039546,
"density_atomic": 0.08841490555464272,
"volume": 633.3773660527244,
"volume_molar": 6.811227951013485,
"formula_full": "Li16 Fe8 F32",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -321.53348511,
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"updated_at": "2021-11-28T01:37:58.965000Z",
"spacegroup": 141
},
{
"id": "mp-530214",
"created_at": "2022-09-04T14:47:14.386033Z",
"structure_string": "Fe16 Ni8 O32\n1.0\n3.012299 5.181121 0.000000\n-3.012299 5.181121 0.000000\n0.000000 3.599806 19.597655\nFe Ni O\n16 8 32\ndirect\n0.691398 0.691398 0.938400 Fe\n0.722213 0.217410 0.845828 Fe\n0.439195 0.439195 0.689430 Fe\n0.496468 0.496468 0.499200 Fe\n0.344595 0.344595 0.970001 Fe\n0.217410 0.722213 0.845828 Fe\n0.470449 0.966006 0.592715 Fe\n0.190242 0.190242 0.437166 Fe\n0.247538 0.247538 0.249769 Fe\n0.092822 0.092822 0.722267 Fe\n0.966006 0.470449 0.592715 Fe\n0.219180 0.719027 0.343068 Fe\n0.941097 0.941097 0.186345 Fe\n0.719027 0.219180 0.343068 Fe\n0.973250 0.469683 0.092620 Fe\n0.469683 0.973250 0.092620 Fe\n0.998756 0.998756 0.000607 Ni\n0.749286 0.749286 0.748381 Ni\n0.216884 0.216884 0.844997 Ni\n0.966992 0.966992 0.593390 Ni\n0.718891 0.718891 0.343273 Ni\n0.844504 0.844504 0.468597 Ni\n0.468879 0.468879 0.092423 Ni\n0.593972 0.593972 0.217107 Ni\n0.521316 0.056185 0.908180 O\n0.056185 0.521316 0.908180 O\n0.407555 0.407555 0.787430 O\n0.272432 0.800690 0.656362 O\n0.521371 0.521371 0.906767 O\n0.915649 0.915649 0.786566 O\n0.800690 0.272432 0.656362 O\n0.380786 0.912238 0.783546 O\n0.155081 0.155081 0.537435 O\n0.027917 0.027917 0.900293 O\n0.660504 0.660504 0.533534 O\n0.271827 0.271827 0.654854 O\n0.036781 0.546632 0.406063 O\n0.912238 0.380786 0.783546 O\n0.546632 0.036781 0.406063 O\n0.900298 0.900298 0.287421 O\n0.777650 0.777650 0.646125 O\n0.140786 0.657588 0.532672 O\n0.024910 0.024910 0.402686 O\n0.657588 0.140786 0.532672 O\n0.780619 0.296677 0.152470 O\n0.412335 0.412335 0.284921 O\n0.891002 0.401353 0.281671 O\n0.658685 0.658685 0.036142 O\n0.296677 0.780619 0.152470 O\n0.537707 0.537707 0.398952 O\n0.175008 0.175008 0.032502 O\n0.401353 0.891002 0.281671 O\n0.777951 0.777951 0.151290 O\n0.623323 0.167726 0.029975 O\n0.280678 0.280678 0.151388 O\n0.167726 0.623323 0.029975 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.089856884328959,
"density_atomic": 0.09154446918220185,
"volume": 611.7245585699192,
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"formula_full": "Fe16 Ni8 O32",
"formula_reduced": "Fe2NiO4",
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"total_magnetization": 95.9999866,
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"updated_at": "2021-11-28T01:38:03.283000Z",
"spacegroup": 8
}
]
}