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{
"id": "mp-28780",
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"structure_string": "Th5 Fe19 P12\n1.0\n1.880784 14.420274 0.000000\n-1.880784 14.420274 0.000000\n0.000000 2.074135 8.985860\nTh Fe P\n5 19 12\ndirect\n0.500000 0.500000 0.500000 Th\n0.581931 0.581931 0.808622 Th\n0.418069 0.418069 0.191378 Th\n0.177054 0.177054 0.224906 Th\n0.822946 0.822946 0.775094 Th\n0.779920 0.779920 0.505653 Fe\n0.758436 0.758436 0.100388 Fe\n0.241564 0.241564 0.899612 Fe\n0.220080 0.220080 0.494347 Fe\n0.342766 0.342766 0.493209 Fe\n0.616001 0.616001 0.109942 Fe\n0.383999 0.383999 0.890058 Fe\n0.527137 0.527137 0.143204 Fe\n0.472863 0.472863 0.856796 Fe\n0.294257 0.294257 0.279916 Fe\n0.705743 0.705743 0.720084 Fe\n0.000000 0.000000 0.000000 Fe\n0.846555 0.846555 0.097790 Fe\n0.088291 0.088291 0.544287 Fe\n0.911709 0.911709 0.455713 Fe\n0.066226 0.066226 0.292567 Fe\n0.933774 0.933774 0.707433 Fe\n0.657234 0.657234 0.506791 Fe\n0.153445 0.153445 0.902210 Fe\n0.918996 0.918996 0.949703 P\n0.081004 0.081004 0.050297 P\n0.695054 0.695054 0.969855 P\n0.304946 0.304946 0.030145 P\n0.398588 0.398588 0.627140 P\n0.733435 0.733435 0.352469 P\n0.153326 0.153326 0.654986 P\n0.846674 0.846674 0.345014 P\n0.013146 0.013146 0.730589 P\n0.986854 0.986854 0.269411 P\n0.601412 0.601412 0.372860 P\n0.266565 0.266565 0.647531 P\n",
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{
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"structure_string": "Fe9 Cu3 O16\n1.0\n5.857024 0.000000 0.000000\n0.000000 5.879239 0.000000\n0.000000 0.000000 8.339286\nFe Cu O\n9 3 16\ndirect\n0.500000 0.500000 0.997506 Fe\n0.754460 0.000000 0.122558 Fe\n0.245540 0.000000 0.122558 Fe\n0.500000 0.752571 0.377513 Fe\n0.500000 0.247429 0.377513 Fe\n0.249772 0.500000 0.625921 Fe\n0.750228 0.500000 0.625921 Fe\n0.000000 0.754961 0.875955 Fe\n0.000000 0.245039 0.875955 Fe\n0.000000 0.500000 0.253365 Cu\n0.000000 0.000000 0.501740 Cu\n0.500000 0.000000 0.747056 Cu\n0.000000 0.225877 0.109280 O\n0.000000 0.774123 0.109280 O\n0.500000 0.769609 0.128066 O\n0.500000 0.230391 0.128066 O\n0.726870 0.000000 0.356628 O\n0.273130 0.000000 0.356628 O\n0.271642 0.500000 0.391358 O\n0.728358 0.500000 0.391358 O\n0.500000 0.278163 0.611242 O\n0.500000 0.721837 0.611242 O\n0.000000 0.726327 0.642216 O\n0.000000 0.273673 0.642216 O\n0.229916 0.500000 0.866455 O\n0.770084 0.500000 0.866455 O\n0.778505 0.000000 0.887618 O\n0.221495 0.000000 0.887618 O\n",
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"formula_full": "Fe9 Cu3 O16",
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"spacegroup": 115
},
{
"id": "mp-1222765",
"created_at": "2022-09-04T14:48:24.927745Z",
"structure_string": "La1 Zn3 Ni2\n1.0\n2.628756 -4.553139 0.000000\n2.628756 4.553139 0.000000\n0.000000 0.000000 4.113232\nLa Zn Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
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"formula_full": "La1 Zn3 Ni2",
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},
{
"id": "mp-776547",
"created_at": "2022-09-04T14:48:29.756736Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n7.667382 0.000000 0.000000\n0.000000 5.391777 0.000000\n0.000000 2.751166 5.190000\nLi Fe B O\n4 2 4 12\ndirect\n0.434816 0.605707 0.200039 Li\n0.934816 0.394293 0.299961 Li\n0.065184 0.605707 0.700039 Li\n0.565184 0.394293 0.799961 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.261435 0.122248 0.130113 B\n0.761435 0.877752 0.369887 B\n0.238565 0.122248 0.630113 B\n0.738565 0.877752 0.869887 B\n0.108198 0.274335 0.085773 O\n0.421858 0.223430 0.157582 O\n0.739500 0.114185 0.402688 O\n0.239500 0.885815 0.097312 O\n0.921858 0.776570 0.342418 O\n0.608198 0.725665 0.414227 O\n0.391802 0.274335 0.585773 O\n0.078142 0.223430 0.657582 O\n0.760500 0.114185 0.902688 O\n0.260500 0.885815 0.597312 O\n0.578142 0.776570 0.842418 O\n0.891802 0.725665 0.914227 O\n",
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],
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"density_atomic": 0.10253598321392036,
"volume": 214.5588242334547,
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"formula_full": "Li4 Fe2 B4 O12",
"formula_reduced": "Li2Fe(BO3)2",
"formula_anonymous": "AB2C2D6",
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{
"id": "mp-626631",
"created_at": "2022-09-04T14:48:26.031758Z",
"structure_string": "Al8 H24 O24\n1.0\n9.459352 0.000000 0.000000\n0.000000 5.235569 0.000000\n0.000000 0.339420 8.672722\nAl H O\n8 24 24\ndirect\n0.515734 0.014718 0.963493 Al\n0.507044 0.523279 0.443935 Al\n0.007044 0.476721 0.556065 Al\n0.015734 0.985282 0.036507 Al\n0.510608 0.009218 0.605457 Al\n0.491810 0.505624 0.099886 Al\n0.991810 0.494376 0.900114 Al\n0.010608 0.990782 0.394543 Al\n0.192560 0.635301 0.349516 H\n0.362893 0.811921 0.249058 H\n0.605140 0.710949 0.797372 H\n0.105140 0.289051 0.202628 H\n0.692560 0.364699 0.650484 H\n0.862893 0.188079 0.750942 H\n0.679918 0.292960 0.251215 H\n0.284638 0.139704 0.821569 H\n0.395364 0.363243 0.760243 H\n0.895364 0.636757 0.239757 H\n0.784638 0.860296 0.178431 H\n0.179918 0.707040 0.748785 H\n0.717239 0.808425 0.479733 H\n0.217239 0.191575 0.520267 H\n0.296214 0.179359 0.080689 H\n0.796214 0.820641 0.919311 H\n0.383237 0.155275 0.356032 H\n0.715742 0.317402 0.983926 H\n0.215742 0.682598 0.016074 H\n0.883237 0.844725 0.643968 H\n0.606487 0.888208 0.225204 H\n0.299813 0.718285 0.564472 H\n0.799813 0.281715 0.435528 H\n0.106487 0.111792 0.774796 H\n0.385456 0.635445 0.280456 O\n0.613518 0.897449 0.783559 O\n0.113518 0.102551 0.216441 O\n0.885456 0.364555 0.719544 O\n0.605191 0.414516 0.268285 O\n0.389713 0.175589 0.776530 O\n0.889713 0.824411 0.223470 O\n0.105191 0.585484 0.731715 O\n0.408146 0.730108 0.974494 O\n0.614280 0.826975 0.460017 O\n0.114280 0.173025 0.539983 O\n0.908146 0.269892 0.025506 O\n0.613037 0.317431 0.584242 O\n0.397302 0.194911 0.100641 O\n0.897302 0.805089 0.899359 O\n0.113037 0.682569 0.415758 O\n0.394885 0.208521 0.462439 O\n0.613045 0.337947 0.958875 O\n0.113045 0.662053 0.041125 O\n0.894885 0.791479 0.537561 O\n0.643878 0.881748 0.119623 O\n0.398984 0.703917 0.596428 O\n0.898984 0.296083 0.403572 O\n0.143878 0.118252 0.880377 O\n",
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],
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"volume": 429.51733838669554,
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"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
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"energy": -340.86422229,
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"spacegroup": 4
},
{
"id": "mp-1096288",
"created_at": "2022-09-04T14:48:22.348599Z",
"structure_string": "Li1 Si2 Ir1\n1.0\n-4.316497 4.828464 5.950803\n4.316497 -4.828464 5.950803\n4.316497 4.828464 -5.950803\nLi Si Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.731783 0.000000 0.731783 Si\n0.268217 0.000000 0.268217 Si\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
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"volume": 496.1077434862608,
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"formula_full": "Li1 Si2 Ir1",
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{
"id": "mp-1176392",
"created_at": "2022-09-04T14:48:25.467967Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.722068 0.000000 0.000000\n0.035567 8.836336 0.000000\n0.026655 0.290431 10.262367\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.746205 0.082914 0.880079 Na\n0.745007 0.083822 0.380623 Na\n0.001889 0.255890 0.628681 Na\n0.999155 0.262284 0.122317 Na\n0.500593 0.262367 0.125123 Na\n0.497183 0.744597 0.873317 Na\n0.495034 0.738561 0.377664 Na\n0.002611 0.739434 0.375763 Na\n0.530032 0.282380 0.615656 Li\n0.021773 0.724477 0.881302 Li\n0.248026 0.903476 0.625658 Li\n0.245095 0.900268 0.122975 Li\n0.254842 0.356828 0.882033 Fe\n0.251551 0.352368 0.396184 Fe\n0.752605 0.650438 0.617824 Fe\n0.752927 0.649818 0.106025 Fe\n0.753242 0.413818 0.849666 P\n0.750359 0.415503 0.359825 P\n0.251233 0.594558 0.651226 P\n0.250656 0.589384 0.142051 P\n0.242303 0.044345 0.865084 C\n0.248865 0.051393 0.360045 C\n0.740856 0.947584 0.634970 C\n0.750348 0.941866 0.135806 C\n0.723549 0.093119 0.642579 O\n0.751241 0.087034 0.145528 O\n0.249565 0.074680 0.988036 O\n0.243474 0.083235 0.483201 O\n0.259167 0.154294 0.777561 O\n0.253989 0.161458 0.272305 O\n0.937457 0.313572 0.883060 O\n0.569135 0.326641 0.902469 O\n0.938193 0.320095 0.398848 O\n0.566839 0.318852 0.406555 O\n0.734133 0.431714 0.697293 O\n0.270960 0.433869 0.593516 O\n0.745408 0.437321 0.208359 O\n0.248371 0.435356 0.074647 O\n0.771568 0.574402 0.906355 O\n0.232144 0.574959 0.802924 O\n0.748731 0.570896 0.423560 O\n0.244674 0.562603 0.292606 O\n0.432666 0.697298 0.617457 O\n0.068832 0.685140 0.599255 O\n0.437184 0.686237 0.104867 O\n0.069903 0.691006 0.097742 O\n0.753157 0.860990 0.739416 O\n0.752997 0.853596 0.239591 O\n0.747584 0.882838 0.522648 O\n0.747032 0.880164 0.022145 O\n0.219884 0.907028 0.825875 O\n0.249772 0.913230 0.321703 O\n",
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
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{
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"structure_string": "La1 Sm1 Ir2\n1.0\n0.000000 3.556818 3.556818\n3.556818 0.000000 3.556818\n3.556818 3.556818 0.000000\nLa Sm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Ca1 Mg14 C1\n1.0\n6.480896 0.234868 0.000000\n-3.037047 5.260319 0.000000\n0.000000 0.000000 10.410190\nCa Mg C\n1 14 1\ndirect\n0.104287 0.302143 0.125000 Ca\n0.156861 0.328430 0.625000 Mg\n0.138727 0.819363 0.625000 Mg\n0.568296 0.260680 0.125000 Mg\n0.657507 0.332520 0.625000 Mg\n0.568296 0.807615 0.125000 Mg\n0.657507 0.824986 0.625000 Mg\n0.345938 0.175748 0.384633 Mg\n0.345938 0.175748 0.865367 Mg\n0.345938 0.670191 0.384633 Mg\n0.345938 0.670191 0.865367 Mg\n0.828862 0.164431 0.384718 Mg\n0.828862 0.164431 0.865282 Mg\n0.930953 0.715477 0.276137 Mg\n0.930953 0.715477 0.973863 Mg\n0.245138 0.872568 0.125000 C\n",
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{
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{
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{
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"structure_string": "Li12 Ni8 P12 O48\n1.0\n8.815830 0.000000 0.000000\n0.000000 8.738816 0.000000\n0.000000 8.666865 12.339193\nLi Ni P O\n12 8 12 48\ndirect\n0.270217 0.033628 0.680606 Li\n0.729783 0.966372 0.319394 Li\n0.208393 0.333136 0.252099 Li\n0.291607 0.333136 0.752099 Li\n0.085261 0.617436 0.298105 Li\n0.229783 0.033628 0.180606 Li\n0.585261 0.382564 0.201895 Li\n0.414739 0.617436 0.798105 Li\n0.770217 0.966372 0.819394 Li\n0.708393 0.666864 0.247901 Li\n0.791607 0.666864 0.747901 Li\n0.914739 0.382564 0.701895 Li\n0.545093 0.130541 0.114535 Ni\n0.045093 0.869459 0.385465 Ni\n0.962220 0.357291 0.890740 Ni\n0.037780 0.642709 0.109260 Ni\n0.954907 0.130541 0.614535 Ni\n0.454907 0.869459 0.885465 Ni\n0.537780 0.357291 0.390740 Ni\n0.462220 0.642709 0.609260 Ni\n0.248486 0.458305 0.505422 P\n0.899940 0.953861 0.148587 P\n0.251514 0.458305 0.005422 P\n0.748486 0.541695 0.994578 P\n0.389650 0.747470 0.147759 P\n0.889650 0.252530 0.352241 P\n0.110350 0.747470 0.647759 P\n0.600060 0.953861 0.648587 P\n0.100060 0.046139 0.851413 P\n0.751514 0.541695 0.494578 P\n0.399940 0.046139 0.351413 P\n0.610350 0.252530 0.852241 P\n0.986882 0.596830 0.717477 O\n0.438700 0.882150 0.464990 O\n0.661730 0.729720 0.926083 O\n0.272098 0.662637 0.685921 O\n0.760942 0.963089 0.687629 O\n0.561300 0.117850 0.535010 O\n0.260942 0.036911 0.812371 O\n0.938700 0.117850 0.035010 O\n0.475259 0.933197 0.728573 O\n0.900779 0.760786 0.163348 O\n0.175831 0.477336 0.090903 O\n0.239058 0.036911 0.312371 O\n0.513118 0.596830 0.217477 O\n0.975259 0.066803 0.771427 O\n0.400779 0.239214 0.336652 O\n0.859236 0.551789 0.070513 O\n0.097865 0.909376 0.662029 O\n0.599221 0.760786 0.663348 O\n0.402135 0.909376 0.162029 O\n0.727902 0.337363 0.314079 O\n0.355526 0.623795 0.923802 O\n0.227902 0.662637 0.185921 O\n0.838270 0.729720 0.426083 O\n0.739058 0.963089 0.187629 O\n0.644474 0.376205 0.076198 O\n0.824169 0.522664 0.909097 O\n0.902135 0.090624 0.337971 O\n0.013118 0.403170 0.282523 O\n0.324169 0.477336 0.590903 O\n0.916042 0.180367 0.470421 O\n0.855526 0.376205 0.576198 O\n0.772098 0.337363 0.814079 O\n0.359236 0.448211 0.429487 O\n0.338270 0.270280 0.073917 O\n0.675831 0.522664 0.409097 O\n0.486882 0.403170 0.782523 O\n0.583958 0.180367 0.970421 O\n0.144474 0.623795 0.423802 O\n0.024741 0.933197 0.228573 O\n0.083958 0.819633 0.529579 O\n0.161730 0.270280 0.573917 O\n0.061300 0.882150 0.964990 O\n0.416042 0.819633 0.029579 O\n0.524741 0.066803 0.271427 O\n0.597865 0.090624 0.837971 O\n0.099221 0.239214 0.836652 O\n0.140764 0.448211 0.929487 O\n0.640764 0.551789 0.570513 O\n",
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"density": 2.956474055460637,
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"formula_full": "Li12 Ni8 P12 O48",
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}
]
}