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{
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"results": [
{
"id": "mp-1219865",
"created_at": "2022-09-04T14:42:41.404821Z",
"structure_string": "Pr4 Fe2 Sb2 O14\n1.0\n-3.729837 3.773021 5.287743\n3.729837 -3.773021 5.287743\n3.729837 3.773021 -5.287743\nPr Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.917023 0.167023 0.750000 O\n0.325581 0.575581 0.750000 O\n0.915809 0.573860 0.739083 O\n0.334778 0.176726 0.760917 O\n0.915809 0.176726 0.341949 O\n0.334778 0.573860 0.158051 O\n0.082977 0.832977 0.250000 O\n0.674419 0.424419 0.250000 O\n0.084191 0.426140 0.260917 O\n0.665222 0.823274 0.239083 O\n0.084191 0.823274 0.658051 O\n0.665222 0.426140 0.841949 O\n0.623818 0.873818 0.750000 O\n0.376182 0.126182 0.250000 O\n",
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"formula_full": "Pr4 Fe2 Sb2 O14",
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"formula_anonymous": "ABC2D7",
"energy": -174.9318639,
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"spacegroup": 74
},
{
"id": "mp-1307013",
"created_at": "2022-09-04T14:42:41.471813Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n-0.000441 -3.484789 4.928256\n6.233919 0.109255 0.076724\n0.188519 7.097919 5.019007\nLi V Te O\n4 6 2 16\ndirect\n0.000005 0.256462 0.128998 Li\n0.500004 0.756376 0.628941 Li\n0.999999 0.741795 0.870809 Li\n0.499995 0.241616 0.370731 Li\n0.500009 0.001807 0.000119 V\n0.748035 0.251722 0.751987 V\n0.251963 0.251729 0.751990 V\n0.999996 0.501865 0.500050 V\n0.248105 0.751629 0.252069 V\n0.751894 0.751602 0.252047 V\n0.999987 0.004340 0.502882 Te\n0.500004 0.504177 0.003059 Te\n0.999988 0.532189 0.266769 O\n0.499963 0.032121 0.766847 O\n0.000017 0.468542 0.734613 O\n0.500041 0.968314 0.234704 O\n0.230803 0.745666 0.488054 O\n0.730617 0.245699 0.988222 O\n0.769184 0.745627 0.488050 O\n0.269276 0.245761 0.988141 O\n0.000039 0.974092 0.255987 O\n0.500078 0.473794 0.755656 O\n0.999931 0.020024 0.739281 O\n0.499944 0.519485 0.239122 O\n0.227769 0.253437 0.510118 O\n0.727875 0.753321 0.010344 O\n0.772246 0.253384 0.510097 O\n0.272234 0.753424 0.010313 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-O-Te-V",
"density": 4.289700364041115,
"density_atomic": 0.08564126354965827,
"volume": 326.94519953882354,
"volume_molar": 7.031821472961009,
"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -210.97460134,
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"updated_at": "2021-11-28T01:35:53.564000Z",
"spacegroup": 160
},
{
"id": "mp-1215881",
"created_at": "2022-09-04T14:42:41.491680Z",
"structure_string": "Zn1 Cl2 O14\n1.0\n0.000000 -0.002164 -4.695559\n-3.891650 -6.667070 -0.002403\n-3.891650 6.667070 0.002403\nZn Cl O\n1 2 14\ndirect\n0.249946 0.000225 0.999775 Zn\n0.492998 0.334050 0.665950 Cl\n0.998962 0.668316 0.331684 Cl\n0.929070 0.103715 0.896285 O\n0.930091 0.794058 0.897531 O\n0.930091 0.102469 0.205942 O\n0.568460 0.895782 0.104218 O\n0.567868 0.207570 0.103726 O\n0.567868 0.896274 0.792430 O\n0.591206 0.437162 0.562838 O\n0.593308 0.127918 0.564304 O\n0.593308 0.435696 0.872082 O\n0.094297 0.563390 0.436610 O\n0.097755 0.872814 0.434673 O\n0.097755 0.565327 0.127186 O\n0.182581 0.330532 0.669468 O\n0.687835 0.664703 0.335297 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Cl-O-Zn",
"density": 2.4554737743901605,
"density_atomic": 0.06976906557320763,
"volume": 243.66099589168437,
"volume_molar": 8.63153420577356,
"formula_full": "Zn1 Cl2 O14",
"formula_reduced": "Zn(ClO7)2",
"formula_anonymous": "AB2C14",
"energy": -71.38855362,
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"updated_at": "2021-11-28T01:35:51.187000Z",
"spacegroup": 156
},
{
"id": "mp-1006619",
"created_at": "2022-09-04T14:42:41.498290Z",
"structure_string": "Sn12 P4 O24\n1.0\n11.190313 0.000000 0.000000\n0.000000 5.040428 0.000000\n0.000000 4.429117 11.829779\nSn P O\n12 4 24\ndirect\n0.857252 0.455294 0.679405 Sn\n0.357252 0.544706 0.820595 Sn\n0.142748 0.544706 0.320595 Sn\n0.642748 0.455294 0.179405 Sn\n0.891865 0.770143 0.955341 Sn\n0.391865 0.229857 0.544659 Sn\n0.108135 0.229857 0.044659 Sn\n0.608135 0.770143 0.455341 Sn\n0.640954 0.131473 0.917125 Sn\n0.140954 0.868527 0.582875 Sn\n0.359046 0.868527 0.082875 Sn\n0.859046 0.131473 0.417125 Sn\n0.655157 0.935628 0.687402 P\n0.155157 0.064372 0.812598 P\n0.344843 0.064372 0.312598 P\n0.844843 0.935628 0.187402 P\n0.579403 0.025566 0.771197 O\n0.079403 0.974434 0.728803 O\n0.420597 0.974434 0.228803 O\n0.920597 0.025566 0.271197 O\n0.567315 0.925639 0.591941 O\n0.067315 0.074361 0.908059 O\n0.432685 0.074361 0.408059 O\n0.932685 0.925639 0.091941 O\n0.708993 0.635570 0.745033 O\n0.208993 0.364430 0.754967 O\n0.291007 0.364430 0.254967 O\n0.791007 0.635570 0.245033 O\n0.755469 0.151161 0.630877 O\n0.255469 0.848839 0.869123 O\n0.244531 0.848839 0.369123 O\n0.744531 0.151161 0.130877 O\n0.709973 0.715732 0.007683 O\n0.209973 0.284268 0.492317 O\n0.290027 0.284268 0.992317 O\n0.790027 0.715732 0.507683 O\n0.817539 0.156677 0.856606 O\n0.317539 0.843323 0.643394 O\n0.182461 0.843323 0.143394 O\n0.682461 0.156677 0.356606 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
"chemical_system": "O-P-Sn",
"density": 4.809057734033222,
"density_atomic": 0.05994786358056106,
"volume": 667.2464640252929,
"volume_molar": 10.045630319931476,
"formula_full": "Sn12 P4 O24",
"formula_reduced": "Sn3PO6",
"formula_anonymous": "AB3C6",
"energy": -269.4001324,
"energy_per_atom": -6.735003310000001,
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"updated_at": "2021-11-28T01:35:52.046000Z",
"spacegroup": 14
},
{
"id": "mp-777741",
"created_at": "2022-09-04T14:42:41.757905Z",
"structure_string": "Fe10 O11 F9\n1.0\n4.729272 0.000000 0.000000\n-0.187015 4.734459 0.000000\n-0.034752 -0.037565 15.386919\nFe O F\n10 11 9\ndirect\n0.004652 0.987682 0.996655 Fe\n0.011503 0.995702 0.203448 Fe\n0.991410 0.947158 0.400166 Fe\n0.047817 0.999494 0.599668 Fe\n0.045337 0.997894 0.799932 Fe\n0.505232 0.494088 0.099922 Fe\n0.478841 0.516961 0.497652 Fe\n0.486573 0.531893 0.291870 Fe\n0.462107 0.498561 0.702259 Fe\n0.468959 0.511927 0.908265 Fe\n0.182719 0.804141 0.297541 O\n0.190829 0.801444 0.499176 O\n0.204530 0.813344 0.700256 O\n0.191783 0.811349 0.902658 O\n0.304654 0.301114 0.007926 O\n0.309115 0.304806 0.193863 O\n0.316631 0.315976 0.597705 O\n0.310908 0.318151 0.804685 O\n0.694443 0.690213 0.006443 O\n0.698688 0.694786 0.192141 O\n0.675201 0.680210 0.397559 O\n0.195045 0.807050 0.100171 F\n0.286693 0.292698 0.396392 F\n0.703919 0.706818 0.601325 F\n0.702154 0.706983 0.802249 F\n0.815059 0.185490 0.100000 F\n0.803049 0.191928 0.498570 F\n0.797773 0.191930 0.299575 F\n0.803093 0.197279 0.900796 F\n0.811281 0.202929 0.701132 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.364024613199217,
"density_atomic": 0.08707729597990654,
"volume": 344.5214928001741,
"volume_molar": 6.915856414959916,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.24996747,
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"updated_at": "2021-11-28T01:35:51.055000Z",
"spacegroup": 1
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{
"id": "mp-755041",
"created_at": "2022-09-04T14:42:41.259687Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n0.000000 4.969216 4.969216\n4.969216 0.000000 4.969216\n4.969216 4.969216 0.000000\nTm Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.293087 0.706913 0.706913 O\n0.543087 0.956913 0.956913 O\n0.706913 0.706913 0.293087 O\n0.293087 0.293087 0.706913 O\n0.000000 0.000000 0.000000 O\n0.293087 0.706913 0.293087 O\n0.706913 0.293087 0.706913 O\n0.956913 0.543087 0.956913 O\n0.543087 0.543087 0.956913 O\n0.956913 0.956913 0.543087 O\n0.250000 0.250000 0.250000 O\n0.543087 0.956913 0.543087 O\n0.706913 0.293087 0.293087 O\n0.956913 0.543087 0.543087 O\n",
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"formula_full": "Tm4 Mn4 O14",
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"spacegroup": 227
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{
"id": "mp-5477",
"created_at": "2022-09-04T14:42:41.290590Z",
"structure_string": "Na10 Nb2 O10\n1.0\n5.181119 3.182508 0.000000\n-5.181119 3.182508 0.000000\n0.000000 2.882451 9.722903\nNa Nb O\n10 2 10\ndirect\n0.678814 0.996147 0.077061 Na\n0.003853 0.321186 0.422939 Na\n0.784408 0.556402 0.949224 Na\n0.443598 0.215592 0.550776 Na\n0.215592 0.443598 0.050776 Na\n0.556402 0.784408 0.449224 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.996147 0.678814 0.577061 Na\n0.321186 0.003853 0.922939 Na\n0.092398 0.907602 0.250000 Nb\n0.907602 0.092398 0.750000 Nb\n0.093034 0.906966 0.750000 O\n0.906966 0.093034 0.250000 O\n0.695565 0.038401 0.618797 O\n0.961599 0.304435 0.881203 O\n0.404265 0.189434 0.103989 O\n0.810566 0.595735 0.396011 O\n0.595735 0.810566 0.896011 O\n0.189434 0.404265 0.603989 O\n0.304435 0.961599 0.381203 O\n0.038401 0.695565 0.118797 O\n",
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"formula_full": "Na10 Nb2 O10",
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{
"id": "mp-1246422",
"created_at": "2022-09-04T14:42:41.367061Z",
"structure_string": "In4 Ge4 N8\n1.0\n5.747816 0.000000 0.000000\n0.000000 7.323053 0.000000\n0.000000 0.000000 5.522422\nIn Ge N\n4 4 8\ndirect\n0.574876 0.876205 0.992558 In\n0.425124 0.123795 0.492558 In\n0.925124 0.376205 0.492558 In\n0.074876 0.623795 0.992558 In\n0.560200 0.374091 0.999295 Ge\n0.439800 0.625909 0.499295 Ge\n0.939800 0.874091 0.499295 Ge\n0.060200 0.125909 0.999295 Ge\n0.550663 0.410686 0.343541 N\n0.449337 0.589314 0.843541 N\n0.949337 0.910686 0.843541 N\n0.050663 0.089314 0.343541 N\n0.625077 0.831853 0.405606 N\n0.374923 0.168147 0.905606 N\n0.874923 0.331853 0.905606 N\n0.125077 0.668147 0.405606 N\n",
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],
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"volume": 232.44736359764082,
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"formula_full": "In4 Ge4 N8",
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{
"id": "mp-1219244",
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"structure_string": "Sm2 Cr1 Fe16\n1.0\n4.250048 2.453766 4.169070\n-4.250048 2.453766 4.169070\n0.000000 -4.907533 4.169070\nSm Cr Fe\n2 1 16\ndirect\n0.658314 0.658314 0.658314 Sm\n0.345878 0.345878 0.345878 Sm\n0.091603 0.091603 0.091603 Cr\n0.294444 0.704110 0.999648 Fe\n0.704110 0.999648 0.294444 Fe\n0.999648 0.294444 0.704110 Fe\n0.294444 0.999648 0.704110 Fe\n0.999648 0.704110 0.294444 Fe\n0.704110 0.294444 0.999648 Fe\n0.001122 0.001122 0.498405 Fe\n0.001122 0.498405 0.001122 Fe\n0.498405 0.001122 0.001122 Fe\n0.844451 0.340749 0.340749 Fe\n0.340749 0.340749 0.844451 Fe\n0.340749 0.844451 0.340749 Fe\n0.155976 0.658972 0.658972 Fe\n0.658972 0.658972 0.155976 Fe\n0.658972 0.155976 0.658972 Fe\n0.907282 0.907282 0.907282 Fe\n",
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{
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"structure_string": "Yb4 Cr1 Se7\n1.0\n1.973904 7.142544 0.000000\n-1.973904 7.142544 0.000000\n0.000000 3.563658 10.957201\nYb Cr Se\n4 1 7\ndirect\n0.691625 0.691625 0.172052 Yb\n0.298668 0.298668 0.767160 Yb\n0.016187 0.016187 0.002415 Yb\n0.097168 0.097168 0.560497 Yb\n0.890931 0.890931 0.428752 Cr\n0.733056 0.733056 0.604808 Se\n0.306558 0.306558 0.344993 Se\n0.351505 0.351505 0.121370 Se\n0.668649 0.668649 0.937200 Se\n0.038081 0.038081 0.248669 Se\n0.948400 0.948400 0.793731 Se\n0.459172 0.459172 0.518354 Se\n",
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"elements": [
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],
"chemical_system": "Cr-Se-Yb",
"density": 6.970099993263602,
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"volume": 308.9644955841603,
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"formula_full": "Yb4 Cr1 Se7",
"formula_reduced": "Yb4CrSe7",
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"updated_at": "2021-11-28T01:35:48.509000Z",
"spacegroup": 8
},
{
"id": "mp-1174310",
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.916672 0.000000 0.000000\n-1.458336 2.516506 0.217784\n0.000000 -0.054454 20.159970\nLi Mn Co O\n5 1 2 8\ndirect\n0.874082 0.748164 0.377754 Li\n0.125918 0.251836 0.622246 Li\n0.377054 0.754107 0.868839 Li\n0.622946 0.245893 0.131161 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.250597 0.501194 0.248210 Co\n0.749403 0.498806 0.751790 Co\n0.811668 0.623336 0.564996 O\n0.062908 0.125817 0.811275 O\n0.315225 0.630450 0.054325 O\n0.565911 0.131822 0.302266 O\n0.937092 0.874183 0.188725 O\n0.188332 0.376664 0.435004 O\n0.434089 0.868178 0.697734 O\n0.684775 0.369550 0.945675 O\n",
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.10810431524950119,
"volume": 148.00519260560995,
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"formula_full": "Li5 Mn1 Co2 O8",
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"updated_at": "2021-11-28T01:35:53.825000Z",
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},
{
"id": "mp-850862",
"created_at": "2022-09-04T14:42:41.430493Z",
"structure_string": "Li16 Cr8 S16 O64\n1.0\n9.423211 0.000000 0.000000\n0.000000 9.448309 0.000000\n0.000000 0.000000 13.980710\nLi Cr S O\n16 8 16 64\ndirect\n0.032919 0.219711 0.374639 Li\n0.032919 0.280289 0.874639 Li\n0.222786 0.954020 0.372977 Li\n0.222786 0.545980 0.872977 Li\n0.277214 0.045980 0.872977 Li\n0.277214 0.454020 0.372977 Li\n0.467081 0.719711 0.374639 Li\n0.467081 0.780289 0.874639 Li\n0.532919 0.219711 0.125361 Li\n0.532919 0.280289 0.625361 Li\n0.722786 0.545980 0.627023 Li\n0.722786 0.954020 0.127023 Li\n0.777214 0.454020 0.127023 Li\n0.777214 0.045980 0.627023 Li\n0.967081 0.780289 0.625361 Li\n0.967081 0.719711 0.125361 Li\n0.140315 0.103210 0.124773 Cr\n0.140315 0.396790 0.624773 Cr\n0.359685 0.603210 0.124773 Cr\n0.359685 0.896790 0.624773 Cr\n0.640315 0.103210 0.375227 Cr\n0.640315 0.396790 0.875227 Cr\n0.859685 0.603210 0.375227 Cr\n0.859685 0.896790 0.875227 Cr\n0.070335 0.067737 0.730383 S\n0.070335 0.432263 0.230383 S\n0.164529 0.690582 0.490127 S\n0.164529 0.809418 0.990127 S\n0.335471 0.190582 0.490127 S\n0.335471 0.309418 0.990127 S\n0.429665 0.932263 0.230383 S\n0.429665 0.567737 0.730383 S\n0.570335 0.432263 0.269617 S\n0.570335 0.067737 0.769617 S\n0.664529 0.690582 0.009873 S\n0.664529 0.809418 0.509873 S\n0.835471 0.190582 0.009873 S\n0.835471 0.309418 0.509873 S\n0.929665 0.567737 0.769617 S\n0.929665 0.932263 0.269617 S\n0.008024 0.703024 0.479175 O\n0.008024 0.796976 0.979175 O\n0.018539 0.999356 0.344018 O\n0.018539 0.500644 0.844018 O\n0.018112 0.467507 0.329977 O\n0.018112 0.032493 0.829977 O\n0.066721 0.225279 0.726356 O\n0.066721 0.274721 0.226356 O\n0.194806 0.730614 0.081375 O\n0.194806 0.769386 0.581375 O\n0.208934 0.959953 0.999646 O\n0.208934 0.540047 0.499646 O\n0.219408 0.015422 0.725861 O\n0.219408 0.484578 0.225861 O\n0.242912 0.751774 0.407586 O\n0.242912 0.748226 0.907586 O\n0.257088 0.251774 0.407586 O\n0.257088 0.248226 0.907586 O\n0.280592 0.984578 0.225861 O\n0.280592 0.515422 0.725861 O\n0.291066 0.040047 0.499646 O\n0.291066 0.459953 0.999646 O\n0.305194 0.230614 0.081375 O\n0.305194 0.269386 0.581375 O\n0.433279 0.774721 0.226356 O\n0.433279 0.725279 0.726356 O\n0.481888 0.532493 0.829977 O\n0.481888 0.967507 0.329977 O\n0.481461 0.499356 0.344018 O\n0.481461 0.000644 0.844018 O\n0.491976 0.203024 0.479175 O\n0.491976 0.296976 0.979175 O\n0.508024 0.703024 0.020825 O\n0.508024 0.796976 0.520825 O\n0.518540 0.500644 0.655982 O\n0.518540 0.999356 0.155982 O\n0.518112 0.467507 0.170023 O\n0.518112 0.032493 0.670023 O\n0.566721 0.274721 0.273644 O\n0.566721 0.225279 0.773644 O\n0.694806 0.730614 0.418625 O\n0.694806 0.769386 0.918625 O\n0.708934 0.540047 0.000354 O\n0.708934 0.959953 0.500354 O\n0.719408 0.484578 0.274139 O\n0.719408 0.015422 0.774139 O\n0.742912 0.751774 0.092414 O\n0.742912 0.748226 0.592414 O\n0.757088 0.251774 0.092414 O\n0.757088 0.248226 0.592414 O\n0.780592 0.515422 0.774139 O\n0.780592 0.984578 0.274139 O\n0.791066 0.459953 0.500354 O\n0.791066 0.040047 0.000354 O\n0.805194 0.230614 0.418625 O\n0.805194 0.269386 0.918625 O\n0.933279 0.725279 0.773644 O\n0.933279 0.774721 0.273644 O\n0.981888 0.532493 0.670023 O\n0.981888 0.967507 0.170023 O\n0.981460 0.000644 0.655982 O\n0.981460 0.499356 0.155982 O\n0.991976 0.203024 0.020825 O\n0.991976 0.296976 0.520825 O\n",
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"elements": [
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],
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"formula_full": "Li16 Cr8 S16 O64",
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"spacegroup": 61
}
]
}