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{
"id": "mp-1180381",
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"structure_string": "Mn3 C12 O18\n1.0\n5.775523 3.334499 4.880300\n-5.775523 3.334500 4.880300\n0.000000 -6.669000 4.880300\nMn C O\n3 12 18\ndirect\n0.000147 0.000164 0.499727 Mn\n0.000164 0.499727 0.000147 Mn\n0.499727 0.000147 0.000164 Mn\n0.380241 0.007084 0.458789 C\n0.007084 0.458789 0.380241 C\n0.458789 0.380241 0.007084 C\n0.619760 0.993068 0.541278 C\n0.993068 0.541278 0.619760 C\n0.541278 0.619760 0.993068 C\n0.004687 0.379114 0.543862 C\n0.379114 0.543862 0.004687 C\n0.543862 0.004687 0.379114 C\n0.995400 0.620990 0.456039 C\n0.620990 0.456039 0.995400 C\n0.456039 0.995400 0.620990 C\n0.072384 0.919164 0.673464 O\n0.919164 0.673464 0.072384 O\n0.673464 0.072384 0.919164 O\n0.927630 0.080872 0.325932 O\n0.080872 0.325932 0.927630 O\n0.325932 0.927630 0.080872 O\n0.242191 0.016932 0.403876 O\n0.016932 0.403876 0.242191 O\n0.403876 0.242191 0.016932 O\n0.757875 0.983386 0.595976 O\n0.983386 0.595976 0.757875 O\n0.595976 0.757875 0.983386 O\n0.010749 0.238955 0.599716 O\n0.238955 0.599716 0.010749 O\n0.599716 0.010749 0.238955 O\n0.989289 0.761093 0.400062 O\n0.761093 0.400062 0.989289 O\n0.400062 0.989289 0.761093 O\n",
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{
"id": "mp-780776",
"created_at": "2022-09-04T14:43:00.362539Z",
"structure_string": "Li8 Fe7 Ni1 P12 O48\n1.0\n8.688020 0.000000 0.000000\n0.005893 8.822260 0.000000\n0.007104 0.027855 12.268958\nLi Fe Ni P O\n8 7 1 12 48\ndirect\n0.217714 0.722153 0.183108 Li\n0.218582 0.777593 0.816721 Li\n0.281610 0.222026 0.317584 Li\n0.282862 0.277727 0.682339 Li\n0.716598 0.722173 0.317597 Li\n0.717165 0.776330 0.682577 Li\n0.782844 0.222269 0.183140 Li\n0.782835 0.278517 0.814196 Li\n0.249654 0.958078 0.613388 Fe\n0.248498 0.541500 0.386818 Fe\n0.250535 0.040965 0.113426 Fe\n0.250828 0.458132 0.887254 Fe\n0.750386 0.540610 0.112163 Fe\n0.749552 0.959420 0.886191 Fe\n0.749518 0.040615 0.386711 Fe\n0.748927 0.460524 0.614080 Ni\n0.038848 0.251272 0.500560 P\n0.460127 0.749859 0.999957 P\n0.539601 0.250003 0.999897 P\n0.961252 0.749710 0.500085 P\n0.106085 0.392730 0.146425 P\n0.106219 0.107093 0.853252 P\n0.395524 0.607855 0.646567 P\n0.394161 0.892786 0.353521 P\n0.605396 0.108570 0.646774 P\n0.605588 0.391932 0.352579 P\n0.893963 0.607276 0.853005 P\n0.894019 0.892286 0.146375 P\n0.057001 0.642505 0.429278 O\n0.058423 0.856230 0.570053 O\n0.072811 0.895280 0.155222 O\n0.072958 0.604054 0.843718 O\n0.146782 0.162421 0.579286 O\n0.147418 0.338642 0.421300 O\n0.156487 0.434765 0.030912 O\n0.156779 0.065177 0.968985 O\n0.162359 0.232374 0.179458 O\n0.163025 0.266999 0.820370 O\n0.173569 0.512103 0.226760 O\n0.173172 0.987155 0.773117 O\n0.326772 0.012307 0.273670 O\n0.328480 0.487341 0.726892 O\n0.338009 0.767817 0.679094 O\n0.337711 0.732208 0.321111 O\n0.343928 0.564423 0.531153 O\n0.342574 0.934460 0.469221 O\n0.351243 0.837553 0.078525 O\n0.350844 0.662389 0.921566 O\n0.426274 0.103941 0.654497 O\n0.426782 0.394429 0.344450 O\n0.442400 0.142944 0.069748 O\n0.442723 0.357316 0.930407 O\n0.557946 0.642964 0.069465 O\n0.557889 0.856473 0.929988 O\n0.572843 0.606320 0.656902 O\n0.572492 0.895378 0.344910 O\n0.648855 0.337212 0.078576 O\n0.649228 0.162912 0.921396 O\n0.656078 0.066119 0.530641 O\n0.655930 0.439543 0.466754 O\n0.662969 0.232247 0.320487 O\n0.660205 0.266736 0.680027 O\n0.671570 0.512217 0.272044 O\n0.672398 0.987256 0.726266 O\n0.827239 0.011738 0.226771 O\n0.829736 0.487089 0.774495 O\n0.837278 0.732106 0.179053 O\n0.837766 0.768160 0.820778 O\n0.843314 0.565375 0.969030 O\n0.843252 0.934202 0.030672 O\n0.852769 0.664558 0.578931 O\n0.851366 0.836903 0.421778 O\n0.927528 0.103916 0.844505 O\n0.927251 0.396112 0.155727 O\n0.939540 0.145345 0.430375 O\n0.947145 0.354272 0.575347 O\n",
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"density_atomic": 0.08081746947154866,
"volume": 940.3907409740832,
"volume_molar": 7.451533436245564,
"formula_full": "Li8 Fe7 Ni1 P12 O48",
"formula_reduced": "Li8Fe7Ni(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -563.1724375,
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"updated_at": "2021-11-28T01:35:58.945000Z",
"spacegroup": 1
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{
"id": "mp-769581",
"created_at": "2022-09-04T14:43:00.267674Z",
"structure_string": "Li4 Mn3 Cr2 Co3 O16\n1.0\n2.901981 4.993671 0.000000\n-2.901981 4.993671 0.000000\n0.000000 0.077193 9.484235\nLi Mn Cr Co O\n4 3 2 3 16\ndirect\n0.332766 0.332766 0.105409 Li\n0.997393 0.997393 0.001176 Li\n0.996054 0.996054 0.504673 Li\n0.667291 0.667291 0.610335 Li\n0.170428 0.170428 0.785223 Mn\n0.832382 0.339417 0.285128 Mn\n0.339417 0.832382 0.285128 Mn\n0.338063 0.338063 0.516324 Cr\n0.668796 0.668796 0.013967 Cr\n0.662642 0.170650 0.787446 Co\n0.170650 0.662642 0.787446 Co\n0.833137 0.833137 0.288709 Co\n0.674545 0.169802 0.398658 O\n0.482271 0.482271 0.663702 O\n0.334726 0.334726 0.889661 O\n0.999970 0.999970 0.692976 O\n0.000204 0.000204 0.190157 O\n0.169802 0.674545 0.398658 O\n0.481832 0.038321 0.665021 O\n0.038321 0.481832 0.665021 O\n0.836579 0.836579 0.894994 O\n0.161586 0.161586 0.397111 O\n0.963242 0.512831 0.158495 O\n0.512831 0.963242 0.158495 O\n0.667219 0.667219 0.390356 O\n0.837642 0.323496 0.896296 O\n0.518768 0.518768 0.164456 O\n0.323496 0.837642 0.896296 O\n",
"nsites": 28,
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"density": 4.4059994329926,
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"formula_full": "Li4 Mn3 Cr2 Co3 O16",
"formula_reduced": "Li4Mn3Cr2Co3O16",
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"energy": -208.12048959,
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"spacegroup": 8
},
{
"id": "mp-756787",
"created_at": "2022-09-04T14:43:00.595796Z",
"structure_string": "Li3 Co1 Ni4 O8\n1.0\n2.878829 5.073360 0.000000\n-2.878829 5.073360 0.000000\n0.000000 3.325098 4.764199\nLi Co Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.263542 0.737436 0.762281 O\n0.736458 0.262564 0.237719 O\n0.269882 0.269882 0.211810 O\n0.730118 0.730118 0.788190 O\n0.249645 0.249645 0.778727 O\n0.750355 0.750355 0.221273 O\n0.737436 0.263542 0.762281 O\n0.262564 0.736458 0.237719 O\n",
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"elements": [
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"volume": 139.1654533354387,
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"formula_full": "Li3 Co1 Ni4 O8",
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"energy": -99.20981085,
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{
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"structure_string": "Ho3 Bi3 Rh3\n1.0\n3.839026 -6.649389 0.000000\n3.839026 6.649389 0.000000\n0.000000 0.000000 3.974206\nHo Bi Rh\n3 3 3\ndirect\n0.600498 0.000000 0.000000 Ho\n0.000000 0.600498 0.000000 Ho\n0.399502 0.399502 0.000000 Ho\n0.265023 0.000000 0.500000 Bi\n0.000000 0.265023 0.500000 Bi\n0.734977 0.734977 0.500000 Bi\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ho3 Bi3 Rh3",
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{
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"structure_string": "Sr2 Ta1 Cr1 O6\n1.0\n5.629569 0.000000 0.000000\n-2.801039 4.890983 0.000000\n-0.015037 -3.252785 4.603370\nSr Ta Cr O\n2 1 1 6\ndirect\n0.752175 0.501682 0.249690 Sr\n0.247825 0.498318 0.750310 Sr\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.232637 0.501798 0.227070 O\n0.295427 0.040201 0.246861 O\n0.704573 0.959799 0.753139 O\n0.777156 0.005738 0.279020 O\n0.767363 0.498202 0.772930 O\n0.222844 0.994262 0.720980 O\n",
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{
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"structure_string": "La4 Ni4 O10\n1.0\n0.000047 -0.000170 5.463977\n5.690655 -0.000345 0.000048\n-2.845784 7.926160 2.731694\nLa Ni O\n4 4 10\ndirect\n0.397328 0.124850 0.217525 La\n0.614858 0.875063 0.782435 La\n0.897328 0.592671 0.217524 La\n0.114857 0.407380 0.782441 La\n0.511188 0.500007 0.000084 Ni\n0.217614 0.808587 0.499947 Ni\n0.011177 0.000082 0.000090 Ni\n0.717608 0.191358 0.499953 Ni\n0.348356 0.139966 0.499974 O\n0.848325 0.860042 0.500010 O\n0.270497 0.240873 0.971711 O\n0.242176 0.759171 0.028344 O\n0.770493 0.230849 0.971710 O\n0.742164 0.769174 0.028349 O\n0.893594 0.206257 0.274818 O\n0.168417 0.793564 0.725135 O\n0.393597 0.568522 0.274815 O\n0.668422 0.431582 0.725135 O\n",
"nsites": 18,
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"formula_full": "La4 Ni4 O10",
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{
"id": "mp-644445",
"created_at": "2022-09-04T14:43:00.301506Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n12.370837 3.864345 0.000000\n-12.370837 3.864345 0.000000\n0.000000 2.429589 8.496108\nRb Cd Cl\n8 2 12\ndirect\n0.526308 0.473692 0.250000 Rb\n0.473692 0.526308 0.750000 Rb\n0.011158 0.652786 0.107140 Rb\n0.357144 0.642856 0.250000 Rb\n0.347214 0.988842 0.392860 Rb\n0.988842 0.347214 0.892860 Rb\n0.642856 0.357144 0.750000 Rb\n0.652786 0.011158 0.607140 Rb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.296792 0.174955 0.585107 Cl\n0.755212 0.327709 0.450722 Cl\n0.900574 0.742710 0.450998 Cl\n0.703208 0.825045 0.414893 Cl\n0.244788 0.672291 0.549278 Cl\n0.099426 0.257290 0.549002 Cl\n0.327709 0.755212 0.950722 Cl\n0.742710 0.900574 0.950998 Cl\n0.174955 0.296792 0.085107 Cl\n0.672291 0.244788 0.049278 Cl\n0.257290 0.099426 0.049002 Cl\n0.825045 0.703208 0.914893 Cl\n",
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"formula_full": "Rb8 Cd2 Cl12",
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{
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"structure_string": "Pt2 O12\n1.0\n4.505783 -3.680477 0.000000\n4.505783 3.680477 0.000000\n1.499444 0.000000 5.621357\nPt O\n2 12\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.715003 0.130120 0.829263 O\n0.670737 0.369880 0.784997 O\n0.284997 0.869880 0.170737 O\n0.329263 0.630120 0.215003 O\n0.869880 0.170737 0.284997 O\n0.215003 0.329263 0.630120 O\n0.130120 0.829263 0.715003 O\n0.784997 0.670737 0.369880 O\n0.170737 0.284997 0.869880 O\n0.630120 0.215003 0.329263 O\n0.829263 0.715003 0.130120 O\n0.369880 0.784997 0.670737 O\n",
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{
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}