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{
"id": "mp-1097329",
"created_at": "2022-09-04T14:42:47.422526Z",
"structure_string": "Ta1 Ti1 Nb2\n1.0\n-4.672621 5.614219 7.933111\n4.672621 -5.614219 7.933111\n4.672621 5.614219 -7.933111\nTa Ti Nb\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ti\n0.000000 0.245714 0.245714 Nb\n0.000000 0.754286 0.754286 Nb\n",
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{
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"formula_full": "Mg4 V12 O28",
"formula_reduced": "MgV3O7",
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"energy": -366.86570305,
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{
"id": "mp-1204194",
"created_at": "2022-09-04T14:42:47.437259Z",
"structure_string": "Gd12 Mo4 O28\n1.0\n7.570731 0.000000 0.000000\n0.000000 7.579282 0.000000\n0.000000 0.000000 10.660931\nGd Mo O\n12 4 28\ndirect\n0.027992 0.508708 0.742810 Gd\n0.472008 0.491292 0.242810 Gd\n0.527992 0.991292 0.257190 Gd\n0.972008 0.008708 0.757190 Gd\n0.276502 0.254419 0.967057 Gd\n0.223498 0.745581 0.467057 Gd\n0.776502 0.245581 0.032943 Gd\n0.723498 0.754419 0.532943 Gd\n0.300545 0.246123 0.513966 Gd\n0.199455 0.753877 0.013966 Gd\n0.800545 0.253877 0.486034 Gd\n0.699455 0.746123 0.986034 Gd\n0.502773 0.500234 0.750680 Mo\n0.997227 0.499766 0.250680 Mo\n0.002773 0.999766 0.249320 Mo\n0.497227 0.000234 0.749320 Mo\n0.410576 0.247697 0.742274 O\n0.089424 0.752303 0.242274 O\n0.910576 0.252303 0.257726 O\n0.589424 0.747697 0.757726 O\n0.220511 0.463989 0.367747 O\n0.279489 0.536011 0.867747 O\n0.720511 0.036011 0.632253 O\n0.779489 0.963989 0.132253 O\n0.872496 0.549896 0.400327 O\n0.627504 0.450104 0.900327 O\n0.372496 0.950104 0.599673 O\n0.127504 0.049896 0.099673 O\n0.169957 0.464062 0.116107 O\n0.330043 0.535938 0.616107 O\n0.669957 0.035938 0.883893 O\n0.830043 0.964062 0.383893 O\n0.788067 0.529192 0.133798 O\n0.711933 0.470808 0.633798 O\n0.288067 0.970808 0.866202 O\n0.211933 0.029192 0.366202 O\n0.040355 0.246477 0.614531 O\n0.459645 0.753523 0.114531 O\n0.540355 0.253523 0.385469 O\n0.959645 0.746477 0.885469 O\n0.994731 0.262796 0.880955 O\n0.505269 0.737204 0.380955 O\n0.494731 0.237204 0.119045 O\n0.005269 0.762796 0.619045 O\n",
"nsites": 44,
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"elements": [
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"density": 7.379998468586046,
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"volume": 611.7317388167504,
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"formula_full": "Gd12 Mo4 O28",
"formula_reduced": "Gd3MoO7",
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"energy": -498.03170241,
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},
{
"id": "mp-1212138",
"created_at": "2022-09-04T14:42:47.442657Z",
"structure_string": "K8 Ce4 Cl20\n1.0\n8.174838 0.000000 0.000000\n0.000000 8.849467 0.000000\n0.000000 0.000000 13.167990\nK Ce Cl\n8 4 20\ndirect\n0.531944 0.499772 0.826310 K\n0.468056 0.500228 0.173690 K\n0.031944 0.500228 0.673690 K\n0.468056 0.999772 0.173690 K\n0.968056 0.499772 0.326310 K\n0.531944 0.000228 0.826310 K\n0.968056 0.000228 0.326310 K\n0.031944 0.999772 0.673690 K\n0.574310 0.750000 0.503929 Ce\n0.425690 0.250000 0.496071 Ce\n0.074310 0.250000 0.996071 Ce\n0.925690 0.750000 0.003929 Ce\n0.824915 0.750000 0.798097 Cl\n0.175085 0.250000 0.201903 Cl\n0.324915 0.250000 0.701903 Cl\n0.675085 0.750000 0.298097 Cl\n0.359511 0.750000 0.669926 Cl\n0.640489 0.250000 0.330074 Cl\n0.859511 0.250000 0.830074 Cl\n0.140489 0.750000 0.169926 Cl\n0.920318 0.750000 0.510613 Cl\n0.079682 0.250000 0.489387 Cl\n0.420318 0.250000 0.989387 Cl\n0.579682 0.750000 0.010613 Cl\n0.655784 0.040019 0.584730 Cl\n0.344216 0.959981 0.415270 Cl\n0.155784 0.959981 0.915270 Cl\n0.344216 0.540019 0.415270 Cl\n0.844216 0.040019 0.084730 Cl\n0.655784 0.459981 0.584730 Cl\n0.844216 0.459981 0.084730 Cl\n0.155784 0.540019 0.915270 Cl\n",
"nsites": 32,
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],
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"density": 2.7581953555132683,
"density_atomic": 0.03359187310953762,
"volume": 952.611362148613,
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"formula_full": "K8 Ce4 Cl20",
"formula_reduced": "K2CeCl5",
"formula_anonymous": "AB2C5",
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},
{
"id": "mp-1235589",
"created_at": "2022-09-04T14:42:47.447792Z",
"structure_string": "Li1 Sb3 Te1 Cl1 O6\n1.0\n-4.236213 -0.007411 0.161999\n-2.403718 -4.550961 8.287912\n1.848750 5.002009 8.308665\nLi Sb Te Cl O\n1 3 1 1 6\ndirect\n0.532305 0.506034 0.458442 Li\n0.711237 0.489485 0.875112 Sb\n0.323542 0.865607 0.497128 Sb\n0.634348 0.149040 0.489989 Sb\n0.325394 0.513187 0.138936 Te\n0.047580 0.521200 0.531465 Cl\n0.221988 0.490468 0.937092 O\n0.746676 0.515141 0.075353 O\n0.179289 0.086100 0.489891 O\n0.782922 0.930093 0.500771 O\n0.450868 0.274545 0.250062 O\n0.496978 0.730530 0.730758 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-Li-O-Sb-Te",
"density": 3.1295465598015872,
"density_atomic": 0.035825985006637834,
"volume": 334.9524094809017,
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"formula_full": "Li1 Sb3 Te1 Cl1 O6",
"formula_reduced": "LiSb3TeClO6",
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"energy": -67.50707329,
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{
"id": "mp-1209252",
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"structure_string": "Re4 F24\n1.0\n5.016597 0.000000 0.000000\n0.000000 8.687007 0.000000\n0.000000 0.000000 9.484878\nRe F\n4 24\ndirect\n0.919468 0.750000 0.629390 Re\n0.080532 0.250000 0.370610 Re\n0.419468 0.250000 0.870610 Re\n0.580532 0.750000 0.129390 Re\n0.221802 0.750000 0.514960 F\n0.778198 0.250000 0.485040 F\n0.721802 0.250000 0.985040 F\n0.278198 0.750000 0.014960 F\n0.617199 0.750000 0.744412 F\n0.382801 0.250000 0.255588 F\n0.117199 0.250000 0.755588 F\n0.882801 0.750000 0.244412 F\n0.764719 0.598156 0.516724 F\n0.235281 0.401844 0.483276 F\n0.264719 0.401844 0.983276 F\n0.235281 0.098156 0.483276 F\n0.735281 0.598156 0.016724 F\n0.764719 0.901844 0.516724 F\n0.735281 0.901844 0.016724 F\n0.264719 0.098156 0.983276 F\n0.072845 0.597730 0.741832 F\n0.927155 0.402270 0.258168 F\n0.572845 0.402270 0.758168 F\n0.927155 0.097730 0.258168 F\n0.427155 0.597730 0.241832 F\n0.072845 0.902270 0.741832 F\n0.427155 0.902270 0.241832 F\n0.572845 0.097730 0.758168 F\n",
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{
"id": "mp-774925",
"created_at": "2022-09-04T14:42:46.566953Z",
"structure_string": "Rb3 Li3 Mn9 O12\n1.0\n6.296757 0.000000 0.000000\n-1.578307 7.963958 0.000000\n-1.490085 -1.266796 7.881904\nRb Li Mn O\n3 3 9 12\ndirect\n0.003630 0.330240 0.333844 Rb\n0.000453 0.991707 0.000832 Rb\n0.993959 0.670239 0.672822 Rb\n0.438137 0.148522 0.329720 Li\n0.559098 0.848978 0.669483 Li\n0.816250 0.581171 0.027180 Li\n0.553864 0.189754 0.006589 Mn\n0.795417 0.233979 0.687734 Mn\n0.197121 0.085302 0.636545 Mn\n0.175196 0.424808 0.974068 Mn\n0.454136 0.491729 0.672577 Mn\n0.556234 0.513235 0.329485 Mn\n0.800302 0.911142 0.361551 Mn\n0.188546 0.757532 0.308629 Mn\n0.461203 0.813591 0.995104 Mn\n0.829315 0.329894 0.946438 O\n0.616157 0.022554 0.188341 O\n0.613579 0.349890 0.518268 O\n0.633521 0.683241 0.859158 O\n0.161264 0.007602 0.378656 O\n0.164625 0.338408 0.714903 O\n0.834744 0.662164 0.282360 O\n0.837564 0.990744 0.620572 O\n0.366778 0.314232 0.143080 O\n0.384048 0.648535 0.478743 O\n0.389030 0.983488 0.812451 O\n0.175831 0.677323 0.050868 O\n",
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"formula_full": "Rb3 Li3 Mn9 O12",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -200.99074397,
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"spacegroup": 1
},
{
"id": "mp-504548",
"created_at": "2022-09-04T14:42:46.191750Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n4.425372 3.847410 0.000000\n-4.425372 3.847410 0.000000\n0.000000 0.799411 3.662401\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.599986 0.220953 0.149910 H\n0.779047 0.400014 0.850090 H\n0.400014 0.779047 0.850090 H\n0.220953 0.599986 0.149910 H\n0.761545 0.761545 0.591528 Cl\n0.238455 0.238455 0.408472 Cl\n0.756009 0.243991 0.000000 O\n0.243991 0.756009 0.000000 O\n",
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"formula_full": "Mn1 H4 Cl2 O2",
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{
"id": "mp-541136",
"created_at": "2022-09-04T14:42:46.560567Z",
"structure_string": "K4 Cr4 Cu4 F24\n1.0\n10.187618 0.000000 0.000000\n0.000000 6.845037 0.000000\n0.000000 0.533923 7.409921\nK Cr Cu F\n4 4 4 24\ndirect\n0.115299 0.501867 0.242696 K\n0.615299 0.998133 0.757304 K\n0.884701 0.498133 0.757304 K\n0.384701 0.001867 0.242696 K\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.732763 0.181241 0.254978 Cu\n0.232763 0.318759 0.745022 Cu\n0.267237 0.818759 0.745022 Cu\n0.767237 0.681241 0.254978 Cu\n0.834979 0.135200 0.973163 F\n0.334979 0.364800 0.026837 F\n0.165021 0.864800 0.026837 F\n0.665021 0.635200 0.973163 F\n0.180516 0.900771 0.511970 F\n0.680516 0.599229 0.488030 F\n0.819484 0.099229 0.488030 F\n0.319484 0.400771 0.511970 F\n0.669527 0.920007 0.244137 F\n0.169527 0.579993 0.755863 F\n0.330473 0.079993 0.755863 F\n0.830473 0.420007 0.244137 F\n0.977432 0.913285 0.755046 F\n0.477432 0.586715 0.244954 F\n0.022568 0.086715 0.244954 F\n0.522568 0.413285 0.755046 F\n0.910616 0.755597 0.077086 F\n0.410616 0.744403 0.922914 F\n0.089384 0.244403 0.922914 F\n0.589384 0.255597 0.077086 F\n0.441711 0.756591 0.554033 F\n0.941711 0.743409 0.445967 F\n0.558289 0.243409 0.445967 F\n0.058289 0.256591 0.554033 F\n",
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