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{
"id": "mp-1192422",
"created_at": "2022-09-04T14:42:21.670760Z",
"structure_string": "K2 Mn2 H6 C6 O12\n1.0\n4.609922 5.633375 0.000000\n-4.609922 5.633375 0.000000\n0.000000 0.815217 7.200450\nK Mn H C O\n2 2 6 6 12\ndirect\n0.600769 0.399231 0.750000 K\n0.399231 0.600769 0.250000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.063121 0.211213 0.515542 H\n0.788787 0.936879 0.984458 H\n0.936879 0.788787 0.484458 H\n0.211213 0.063121 0.015542 H\n0.127255 0.872745 0.750000 H\n0.872745 0.127255 0.250000 H\n0.248037 0.751963 0.750000 C\n0.751963 0.248037 0.250000 C\n0.121342 0.256110 0.637044 C\n0.743890 0.878658 0.862956 C\n0.878658 0.743890 0.362956 C\n0.256110 0.121342 0.137044 C\n0.377712 0.753623 0.621244 O\n0.246377 0.622288 0.878756 O\n0.622288 0.246377 0.378756 O\n0.753623 0.377712 0.121244 O\n0.297896 0.212273 0.647474 O\n0.787727 0.702104 0.852526 O\n0.702104 0.787727 0.352526 O\n0.212273 0.297896 0.147474 O\n0.653915 0.995947 0.748371 O\n0.004053 0.346085 0.751629 O\n0.346085 0.004053 0.251629 O\n0.995947 0.653915 0.248371 O\n",
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{
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"structure_string": "K4 Co2 S4 O20\n1.0\n14.069204 0.000000 0.000000\n0.000000 5.204811 0.000000\n0.000000 2.331775 6.476175\nK Co S O\n4 2 4 20\ndirect\n0.650071 0.782966 0.080388 K\n0.150071 0.217034 0.419612 K\n0.349929 0.217034 0.919612 K\n0.849929 0.782966 0.580388 K\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.599382 0.445252 0.700959 S\n0.099382 0.554748 0.799041 S\n0.400618 0.554748 0.299041 S\n0.900618 0.445252 0.200959 S\n0.657827 0.373017 0.887110 O\n0.157827 0.626983 0.612890 O\n0.342173 0.626983 0.112890 O\n0.842173 0.373017 0.387110 O\n0.536846 0.206983 0.710312 O\n0.036846 0.793017 0.789688 O\n0.463154 0.793017 0.289688 O\n0.963154 0.206983 0.210312 O\n0.528843 0.668195 0.717119 O\n0.028843 0.331805 0.782881 O\n0.471157 0.331805 0.282881 O\n0.971157 0.668195 0.217119 O\n0.653572 0.549341 0.507943 O\n0.153572 0.450659 0.992057 O\n0.346428 0.450659 0.492057 O\n0.846428 0.549341 0.007943 O\n0.614955 0.035172 0.396882 O\n0.114955 0.964828 0.103118 O\n0.385045 0.964828 0.603118 O\n0.885045 0.035172 0.896882 O\n",
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"formula_full": "K4 Co2 S4 O20",
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{
"id": "mp-1297710",
"created_at": "2022-09-04T14:46:16.940249Z",
"structure_string": "Ba4 Y2 Ni6 O14\n1.0\n3.885043 4.025299 0.000002\n-3.884456 4.024726 -0.000005\n0.000018 0.000007 11.514647\nBa Y Ni O\n4 2 6 14\ndirect\n0.499999 0.000004 0.816173 Ba\n0.999999 0.500004 0.816175 Ba\n0.500004 0.000000 0.183792 Ba\n0.000003 0.499999 0.183791 Ba\n0.499997 0.999996 0.499966 Y\n0.999999 0.499999 0.499966 Y\n0.000002 0.000002 0.000009 Ni\n0.999998 0.999998 0.656778 Ni\n0.000001 0.000001 0.343186 Ni\n0.500003 0.500004 0.000013 Ni\n0.499997 0.499992 0.660795 Ni\n0.500000 0.500000 0.339233 Ni\n0.764668 0.764663 0.000004 O\n0.235335 0.235343 0.000005 O\n0.751006 0.248964 0.622545 O\n0.248989 0.751027 0.622544 O\n0.249006 0.751016 0.377523 O\n0.750994 0.248984 0.377522 O\n0.247920 0.247907 0.623707 O\n0.752075 0.752085 0.623707 O\n0.752038 0.752051 0.376290 O\n0.247963 0.247951 0.376289 O\n0.499996 0.500011 0.837242 O\n0.999997 0.000009 0.839220 O\n0.000009 0.999993 0.160781 O\n0.500007 0.499997 0.162744 O\n",
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{
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"structure_string": "Na4 Ti2 Fe2 P6 O24\n1.0\n4.377982 7.578169 0.000000\n-4.377982 7.578169 0.000000\n0.000000 5.027946 7.306421\nNa Ti Fe P O\n4 2 2 6 24\ndirect\n0.999671 0.492415 0.748609 Na\n0.507585 0.000329 0.251391 Na\n0.248376 0.381653 0.000037 Na\n0.618347 0.751624 0.999963 Na\n0.142274 0.644801 0.318832 Ti\n0.355199 0.857726 0.681168 Ti\n0.655998 0.150393 0.801810 Fe\n0.849607 0.344002 0.198190 Fe\n0.749151 0.956139 0.503197 P\n0.043861 0.250849 0.496803 P\n0.457797 0.542203 0.500000 P\n0.539723 0.460277 0.000000 P\n0.960355 0.753932 0.999851 P\n0.246068 0.039645 0.000149 P\n0.289083 0.000200 0.828718 O\n0.501500 0.632484 0.829757 O\n0.921110 0.776283 0.484112 O\n0.132880 0.787470 0.830293 O\n0.781532 0.124968 0.332314 O\n0.579010 0.930765 0.516624 O\n0.069235 0.420990 0.483376 O\n0.223717 0.078890 0.515888 O\n0.431122 0.723338 0.516775 O\n0.367516 0.498500 0.170243 O\n0.718290 0.446058 0.008363 O\n0.999800 0.710917 0.171282 O\n0.021055 0.285330 0.319629 O\n0.276662 0.568878 0.483225 O\n0.624413 0.517261 0.324377 O\n0.553942 0.281710 0.991637 O\n0.776326 0.918965 0.992469 O\n0.941997 0.582609 0.006399 O\n0.417391 0.058003 0.993601 O\n0.212530 0.867120 0.169707 O\n0.875032 0.218468 0.667686 O\n0.081035 0.223674 0.007531 O\n0.482739 0.375587 0.675623 O\n0.714670 0.978945 0.680371 O\n",
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"formula_full": "Na4 Ti2 Fe2 P6 O24",
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{
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"created_at": "2022-09-04T14:45:27.794521Z",
"structure_string": "Li16 Co2 O12\n1.0\n2.778035 -4.811698 0.000000\n2.778035 4.811698 0.000000\n0.000000 0.000000 10.897733\nLi Co O\n16 2 12\ndirect\n0.687525 0.000000 0.767740 Li\n0.687525 0.687525 0.267740 Li\n0.000000 0.312475 0.267740 Li\n0.000000 0.687525 0.767740 Li\n0.312475 0.312475 0.767740 Li\n0.312475 0.000000 0.267740 Li\n0.611434 0.000000 0.127416 Li\n0.611434 0.611434 0.627416 Li\n0.000000 0.388566 0.627416 Li\n0.000000 0.611434 0.127416 Li\n0.388566 0.388566 0.127416 Li\n0.388566 0.000000 0.627416 Li\n0.666667 0.333333 0.406993 Li\n0.333333 0.666667 0.906993 Li\n0.333333 0.666667 0.406993 Li\n0.666667 0.333333 0.906993 Li\n0.000000 0.000000 0.495992 Co\n0.000000 0.000000 0.995992 Co\n0.690477 0.000000 0.949153 O\n0.690477 0.690477 0.449153 O\n0.000000 0.309523 0.449153 O\n0.000000 0.690477 0.949153 O\n0.309523 0.309523 0.949153 O\n0.309523 0.000000 0.449153 O\n0.666667 0.333333 0.216790 O\n0.000000 0.000000 0.165520 O\n0.666667 0.333333 0.716790 O\n0.333333 0.666667 0.216790 O\n0.000000 0.000000 0.665520 O\n0.333333 0.666667 0.716790 O\n",
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"formula_full": "Li16 Co2 O12",
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{
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"structure_string": "Na2 Fe2 Ge4 O12\n1.0\n4.517257 5.097760 0.000000\n-4.517257 5.097760 0.000000\n0.000000 1.711004 5.326241\nNa Fe Ge O\n2 2 4 12\ndirect\n0.299978 0.700022 0.750000 Na\n0.700022 0.299978 0.250000 Na\n0.902850 0.097150 0.750000 Fe\n0.097150 0.902850 0.250000 Fe\n0.806140 0.620053 0.726223 Ge\n0.379947 0.193860 0.773777 Ge\n0.193860 0.379947 0.273777 Ge\n0.620053 0.806140 0.226223 Ge\n0.910435 0.372033 0.797893 O\n0.627967 0.089565 0.702107 O\n0.089565 0.627967 0.202107 O\n0.372033 0.910435 0.297893 O\n0.974762 0.815038 0.629033 O\n0.184962 0.025238 0.870967 O\n0.025238 0.184962 0.370967 O\n0.815038 0.974762 0.129033 O\n0.644291 0.634339 0.514564 O\n0.365661 0.355709 0.985436 O\n0.355709 0.365661 0.485436 O\n0.634339 0.644291 0.014564 O\n",
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{
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"structure_string": "Cd1 Re2 N4 O8\n1.0\n0.000000 5.282810 5.282810\n5.282810 0.000000 5.282810\n5.282810 5.282810 0.000000\nCd Re N O\n1 2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Re\n0.627059 0.627059 0.118822 N\n0.627059 0.118822 0.627059 N\n0.118822 0.627059 0.627059 N\n0.627059 0.627059 0.627059 N\n0.903474 0.903474 0.289577 O\n0.903474 0.289577 0.903474 O\n0.289577 0.903474 0.903474 O\n0.903474 0.903474 0.903474 O\n0.154064 0.154064 0.537808 O\n0.154064 0.537808 0.154064 O\n0.537808 0.154064 0.154064 O\n0.154064 0.154064 0.154064 O\n",
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{
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"structure_string": "Na4 Cr2 Ni2 F14\n1.0\n-3.640968 3.765241 5.202804\n3.640968 -3.765241 5.202804\n3.640968 3.765241 -5.202804\nNa Cr Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.361436 0.090642 0.270794 F\n0.894161 0.750000 0.144161 F\n0.320922 0.082995 0.635744 F\n0.679078 0.917005 0.364256 F\n0.052749 0.417005 0.237927 F\n0.947251 0.582995 0.762073 F\n0.680152 0.409358 0.270794 F\n0.638564 0.909358 0.729206 F\n0.105839 0.250000 0.855839 F\n0.052749 0.814822 0.635744 F\n0.947251 0.185178 0.364256 F\n0.320922 0.685178 0.237927 F\n0.319848 0.590642 0.729206 F\n0.679078 0.314822 0.762073 F\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.896412 0.000000 0.000000\n0.000000 9.803031 0.000000\n0.000000 1.608561 10.178097\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.261168 0.873106 Li\n0.500000 0.741208 0.620064 Li\n0.500000 0.256217 0.376272 Li\n0.000000 0.264114 0.603524 Li\n0.000000 0.733949 0.388238 Li\n0.000000 0.259193 0.129832 Li\n0.500000 0.734072 0.129527 Li\n0.000000 0.744920 0.874331 Li\n0.500000 0.503694 0.500104 Li\n0.000000 0.001391 0.999464 Mn\n0.000000 0.503436 0.742071 Mn\n0.000000 0.998368 0.501283 Co\n0.000000 0.492145 0.270828 Co\n0.500000 0.997370 0.252475 Co\n0.500000 0.500643 0.005096 Co\n0.500000 0.002434 0.747382 Co\n0.500000 0.115011 0.049907 O\n0.500000 0.612238 0.808773 O\n0.500000 0.117166 0.558348 O\n0.000000 0.104048 0.821770 O\n0.000000 0.615010 0.581342 O\n0.000000 0.106237 0.308274 O\n0.500000 0.620075 0.306045 O\n0.000000 0.617225 0.055557 O\n0.500000 0.387043 0.696143 O\n0.500000 0.882665 0.441226 O\n0.500000 0.384100 0.182579 O\n0.000000 0.377494 0.425869 O\n0.000000 0.899256 0.179478 O\n0.000000 0.390735 0.929496 O\n0.500000 0.886628 0.950477 O\n0.000000 0.890747 0.691117 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:00.070000Z",
"spacegroup": 6
},
{
"id": "mp-689979",
"created_at": "2022-09-04T14:43:18.480883Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n2.724743 7.581264 0.000000\n-2.724743 7.581264 0.000000\n0.000000 4.035232 7.264893\nLi Fe P O\n2 2 4 14\ndirect\n0.053167 0.406291 0.179477 Li\n0.406291 0.053167 0.679477 Li\n0.987829 0.009872 0.500512 Fe\n0.009872 0.987829 0.000512 Fe\n0.749768 0.465893 0.649275 P\n0.465893 0.749768 0.149275 P\n0.533159 0.249800 0.855735 P\n0.249800 0.533159 0.355735 P\n0.702303 0.086755 0.700795 O\n0.490358 0.508860 0.755167 O\n0.730114 0.645983 0.098588 O\n0.700858 0.097454 0.002491 O\n0.270013 0.344411 0.932779 O\n0.645983 0.730114 0.598588 O\n0.097454 0.700858 0.502491 O\n0.329161 0.881588 0.985116 O\n0.086755 0.702303 0.200795 O\n0.508860 0.490358 0.255167 O\n0.254457 0.950828 0.284685 O\n0.881588 0.329161 0.485116 O\n0.950828 0.254457 0.784685 O\n0.344411 0.270013 0.432779 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-P",
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"volume": 300.14173150301133,
"volume_molar": 8.215889795733002,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "mp-25831",
"created_at": "2022-09-04T14:40:14.012769Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.628585 0.000000 0.000000\n-1.320658 5.142043 0.000000\n-1.866401 -0.507547 7.360895\nLi Mn P O\n2 2 2 8\ndirect\n0.725961 0.717463 0.986749 Li\n0.274039 0.282537 0.013251 Li\n0.054393 0.238168 0.394344 Mn\n0.945607 0.761832 0.605656 Mn\n0.647014 0.193810 0.743201 P\n0.352986 0.806190 0.256799 P\n0.840470 0.377110 0.629455 O\n0.686820 0.914375 0.381140 O\n0.159530 0.622890 0.370545 O\n0.313180 0.085625 0.618860 O\n0.204982 0.038024 0.202503 O\n0.637761 0.343091 0.913642 O\n0.362239 0.656909 0.086358 O\n0.795018 0.961976 0.797497 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9733783348167586,
"density_atomic": 0.07991226959221231,
"volume": 175.19212095265456,
"volume_molar": 7.535940088713079,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.70829918,
"energy_per_atom": -7.764878512857143,
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"energy_uncorrected": -99.87629918,
"band_gap": 3.2386000000000004,
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"updated_at": "2021-11-28T01:34:56.921000Z",
"spacegroup": 2
},
{
"id": "mp-643697",
"created_at": "2022-09-04T14:46:20.293620Z",
"structure_string": "Rb6 Mn2 H10\n1.0\n-4.003611 4.003611 6.045397\n4.003611 -4.003611 6.045397\n4.003611 4.003611 -6.045397\nRb Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.186483 0.686483 0.872965 Rb\n0.813517 0.313517 0.127035 Rb\n0.686483 0.813517 0.500000 Rb\n0.313517 0.186483 0.500000 Rb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.461409 0.961409 0.748983 H\n0.212426 0.712426 0.251017 H\n0.961409 0.212426 0.500000 H\n0.712426 0.461409 0.500000 H\n0.538591 0.038591 0.251017 H\n0.787574 0.287574 0.748983 H\n0.038591 0.787574 0.500000 H\n0.287574 0.538591 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"H"
],
"chemical_system": "H-Mn-Rb",
"density": 2.710822748489699,
"density_atomic": 0.04643911556490177,
"volume": 387.6042810256323,
"volume_molar": 12.967819663971971,
"formula_full": "Rb6 Mn2 H10",
"formula_reduced": "Rb3MnH5",
"formula_anonymous": "AB3C5",
"energy": -61.10805026,
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"updated_at": "2021-11-28T01:37:25.792000Z",
"spacegroup": 140
}
]
}