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{
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{
"id": "mp-1205501",
"created_at": "2022-09-04T14:48:11.663296Z",
"structure_string": "Cr2 Co2 Cl6\n1.0\n0.000000 0.000000 -5.691366\n-3.287129 -5.693474 0.000000\n-3.287129 5.693474 0.000000\nCr Co Cl\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Cr\n0.750000 0.333333 0.666667 Cr\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.750000 0.831027 0.168973 Cl\n0.250000 0.168973 0.831027 Cl\n0.750000 0.337947 0.168973 Cl\n0.250000 0.662053 0.831027 Cl\n0.750000 0.831027 0.662053 Cl\n0.250000 0.168973 0.337947 Cl\n",
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{
"id": "mp-1177597",
"created_at": "2022-09-04T14:48:11.535784Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.089597 0.000000 0.000000\n0.000000 10.459856 0.000000\n0.000000 0.005686 14.300350\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749481 0.998898 0.666994 Li\n0.250907 0.999594 0.999477 Li\n0.749093 0.999594 0.999477 Li\n0.249913 0.998736 0.333550 Li\n0.750087 0.998736 0.333550 Li\n0.250519 0.998898 0.666994 Li\n0.249794 0.501204 0.500429 Li\n0.750206 0.501204 0.500429 Li\n0.250259 0.501118 0.167024 Li\n0.749741 0.501118 0.167024 Li\n0.250617 0.500856 0.832975 Li\n0.749383 0.500856 0.832975 Li\n0.000000 0.218665 0.159891 Mn\n0.000000 0.218760 0.825569 Mn\n0.500000 0.280780 0.326764 Mn\n0.000000 0.719950 0.007130 Mn\n0.000000 0.218301 0.492667 Fe\n0.500000 0.281434 0.658973 Fe\n0.500000 0.280438 0.992002 Fe\n0.000000 0.719938 0.341794 Fe\n0.000000 0.722827 0.673823 Co\n0.500000 0.778213 0.839603 Co\n0.500000 0.780962 0.506443 Co\n0.500000 0.781082 0.172637 Co\n0.500000 0.092450 0.805136 P\n0.500000 0.091898 0.137957 P\n0.500000 0.092023 0.473767 P\n0.000000 0.408063 0.305995 P\n0.000000 0.407678 0.638875 P\n0.000000 0.406825 0.972783 P\n0.500000 0.596488 0.361018 P\n0.500000 0.594429 0.028507 P\n0.500000 0.596092 0.693808 P\n0.000000 0.905126 0.859694 P\n0.000000 0.904195 0.194955 P\n0.000000 0.903934 0.527883 P\n0.000000 0.040972 0.237675 O\n0.000000 0.041645 0.569431 O\n0.000000 0.041583 0.902480 O\n0.500000 0.095118 0.581143 O\n0.500000 0.096793 0.912475 O\n0.500000 0.095123 0.245421 O\n0.298541 0.162520 0.092989 O\n0.701459 0.162520 0.092989 O\n0.297071 0.162722 0.429557 O\n0.702929 0.162722 0.429557 O\n0.298678 0.163120 0.759534 O\n0.701322 0.163120 0.759534 O\n0.797440 0.335795 0.594785 O\n0.202560 0.335795 0.594785 O\n0.797945 0.337747 0.261159 O\n0.202055 0.337747 0.261159 O\n0.796659 0.335627 0.929430 O\n0.203341 0.335627 0.929430 O\n0.000000 0.403876 0.413609 O\n0.000000 0.406211 0.079929 O\n0.000000 0.404897 0.746368 O\n0.500000 0.459409 0.403227 O\n0.500000 0.456459 0.068500 O\n0.500000 0.458353 0.735092 O\n0.000000 0.545382 0.265063 O\n0.000000 0.543065 0.929495 O\n0.000000 0.545209 0.598092 O\n0.500000 0.598261 0.253587 O\n0.500000 0.598923 0.920610 O\n0.500000 0.598992 0.586232 O\n0.299275 0.664986 0.074107 O\n0.297991 0.667530 0.405741 O\n0.296571 0.666837 0.738299 O\n0.703429 0.666837 0.738299 O\n0.700725 0.664986 0.074107 O\n0.702009 0.667530 0.405741 O\n0.795428 0.834964 0.903032 O\n0.204572 0.834964 0.903032 O\n0.795789 0.833323 0.238228 O\n0.796671 0.832571 0.572188 O\n0.204211 0.833323 0.238228 O\n0.203329 0.832571 0.572188 O\n0.000000 0.902715 0.751975 O\n0.000000 0.903047 0.420469 O\n0.000000 0.904973 0.087272 O\n0.500000 0.954162 0.765282 O\n0.500000 0.953564 0.097688 O\n0.500000 0.954423 0.432217 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4670176562451602,
"density_atomic": 0.09221856518490476,
"volume": 910.8794940755589,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.7695466700001,
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"spacegroup": 6
},
{
"id": "mp-1219514",
"created_at": "2022-09-04T14:48:11.537966Z",
"structure_string": "Sb6 O14\n1.0\n-3.638846 3.655800 5.295610\n3.638846 -3.655800 5.295610\n3.638846 3.655800 -5.295610\nSb O\n6 14\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.062459 0.335293 0.162737 O\n0.062459 0.899723 0.727166 O\n0.318011 0.068011 0.250000 O\n0.672557 0.899723 0.337263 O\n0.672557 0.335293 0.772834 O\n0.674982 0.424982 0.250000 O\n0.937541 0.664707 0.837263 O\n0.937541 0.100277 0.272834 O\n0.681989 0.931989 0.750000 O\n0.327443 0.100277 0.662737 O\n0.327443 0.664707 0.227166 O\n0.325018 0.575018 0.750000 O\n0.934426 0.684426 0.250000 O\n0.065574 0.315574 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 5.625050396980649,
"density_atomic": 0.07097540936376362,
"volume": 281.78773717944864,
"volume_molar": 8.484827088682627,
"formula_full": "Sb6 O14",
"formula_reduced": "Sb3O7",
"formula_anonymous": "A3B7",
"energy": -127.97402113,
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"updated_at": "2021-11-28T01:38:35.822000Z",
"spacegroup": 74
},
{
"id": "mp-560039",
"created_at": "2022-09-04T14:48:11.538945Z",
"structure_string": "Na4 Y4 Si8 O24\n1.0\n13.858884 0.000000 0.000000\n0.000000 5.480710 0.000000\n0.000000 2.628036 7.231305\nNa Y Si O\n4 4 8 24\ndirect\n0.230987 0.863081 0.546262 Na\n0.730987 0.136919 0.953738 Na\n0.769013 0.136919 0.453738 Na\n0.269013 0.863081 0.046262 Na\n0.994327 0.983140 0.752146 Y\n0.005673 0.016860 0.247854 Y\n0.494327 0.016860 0.747854 Y\n0.505673 0.983140 0.252146 Y\n0.639613 0.571482 0.144216 Si\n0.137780 0.418278 0.932989 Si\n0.362220 0.418278 0.432989 Si\n0.862220 0.581722 0.067011 Si\n0.637780 0.581722 0.567011 Si\n0.860387 0.571482 0.644216 Si\n0.360387 0.428518 0.855784 Si\n0.139613 0.428518 0.355784 Si\n0.749481 0.683703 0.579935 O\n0.878275 0.618819 0.844623 O\n0.133956 0.732556 0.329130 O\n0.750519 0.683703 0.079935 O\n0.375259 0.715693 0.303877 O\n0.866044 0.267444 0.670870 O\n0.437128 0.200057 0.418004 O\n0.565612 0.788125 0.016459 O\n0.624741 0.284307 0.696123 O\n0.366044 0.732556 0.829130 O\n0.121725 0.381181 0.155377 O\n0.434388 0.211875 0.983541 O\n0.937128 0.799943 0.081996 O\n0.249481 0.316297 0.920065 O\n0.124741 0.715693 0.803877 O\n0.934388 0.788125 0.516459 O\n0.562872 0.799943 0.581996 O\n0.378275 0.381181 0.655377 O\n0.250519 0.316297 0.420065 O\n0.875259 0.284307 0.196123 O\n0.621725 0.618819 0.344623 O\n0.633956 0.267444 0.170870 O\n0.065612 0.211875 0.483541 O\n0.062872 0.200057 0.918004 O\n",
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"density": 3.193264635789873,
"density_atomic": 0.07282462034909717,
"volume": 549.2647927068238,
"volume_molar": 8.269374740481787,
"formula_full": "Na4 Y4 Si8 O24",
"formula_reduced": "NaY(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -326.40516152,
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"spacegroup": 14
},
{
"id": "mp-1282759",
"created_at": "2022-09-04T14:48:11.546143Z",
"structure_string": "Li2 Fe4 O6\n1.0\n3.045100 0.009394 -0.058655\n-1.513684 2.641162 0.027352\n-0.284086 -0.010388 14.995194\nLi Fe O\n2 4 6\ndirect\n0.988623 0.991659 0.259649 Li\n0.987799 0.992862 0.760068 Li\n0.333737 0.676015 0.587990 Fe\n0.669888 0.325513 0.905254 Fe\n0.334885 0.674992 0.087298 Fe\n0.672677 0.324923 0.405226 Fe\n0.980389 0.007913 0.008064 O\n0.979526 0.010023 0.508645 O\n0.346862 0.652064 0.334241 O\n0.344414 0.654590 0.834467 O\n0.681223 0.344196 0.154217 O\n0.679937 0.345251 0.654882 O\n",
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"volume": 120.76946828455453,
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"formula_full": "Li2 Fe4 O6",
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"formula_anonymous": "AB2C3",
"energy": -88.071246,
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{
"id": "mp-1080286",
"created_at": "2022-09-04T14:48:11.548815Z",
"structure_string": "Ce8 Sb8 Se20\n1.0\n4.225337 0.000000 0.000000\n0.000000 11.904736 0.000000\n0.000000 0.000000 19.485094\nCe Sb Se\n8 8 20\ndirect\n0.250000 0.314196 0.717486 Ce\n0.250000 0.185804 0.217486 Ce\n0.750000 0.685804 0.282514 Ce\n0.750000 0.814196 0.782514 Ce\n0.250000 0.999419 0.603087 Ce\n0.250000 0.500581 0.103087 Ce\n0.750000 0.000581 0.396913 Ce\n0.750000 0.499419 0.896913 Ce\n0.250000 0.121867 0.881164 Sb\n0.250000 0.378133 0.381164 Sb\n0.750000 0.878133 0.118836 Sb\n0.750000 0.621867 0.618836 Sb\n0.250000 0.818761 0.985112 Sb\n0.250000 0.681239 0.485112 Sb\n0.750000 0.181239 0.014888 Sb\n0.750000 0.318761 0.514888 Sb\n0.250000 0.998747 0.762071 Se\n0.250000 0.501253 0.262071 Se\n0.750000 0.001253 0.237929 Se\n0.750000 0.498747 0.737929 Se\n0.250000 0.819142 0.365869 Se\n0.250000 0.680858 0.865869 Se\n0.750000 0.180858 0.634131 Se\n0.750000 0.319142 0.134131 Se\n0.250000 0.777442 0.675346 Se\n0.250000 0.722558 0.175346 Se\n0.750000 0.222558 0.324654 Se\n0.750000 0.277442 0.824654 Se\n0.250000 0.376401 0.970881 Se\n0.250000 0.123599 0.470881 Se\n0.750000 0.623599 0.029119 Se\n0.750000 0.876401 0.529119 Se\n0.250000 0.446104 0.575939 Se\n0.250000 0.053896 0.075939 Se\n0.750000 0.553896 0.424061 Se\n0.750000 0.946104 0.924061 Se\n",
"nsites": 36,
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"density": 6.224854562997595,
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"volume": 980.1298746932041,
"volume_molar": 16.3957779680101,
"formula_full": "Ce8 Sb8 Se20",
"formula_reduced": "Ce2Sb2Se5",
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"energy": -194.41782115,
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"spacegroup": 62
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{
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"structure_string": "Ho3 Cu4 Si4\n1.0\n-2.062811 3.265324 6.829005\n2.062811 -3.265324 6.829005\n2.062811 3.265324 -6.829005\nHo Cu Si\n3 4 4\ndirect\n0.870675 0.370675 0.500000 Ho\n0.129325 0.629325 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.522085 0.831274 0.690811 Cu\n0.859538 0.168726 0.690811 Cu\n0.140462 0.831274 0.309189 Cu\n0.477915 0.168726 0.309189 Cu\n0.815298 0.000000 0.815298 Si\n0.184702 0.000000 0.184702 Si\n0.283896 0.283896 0.000000 Si\n0.716104 0.716104 0.000000 Si\n",
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"volume": 183.99377971053474,
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"formula_full": "Ho3 Cu4 Si4",
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{
"id": "mp-1236190",
"created_at": "2022-09-04T14:48:11.753244Z",
"structure_string": "Li1 Tl6 Si2 O7\n1.0\n-0.192325 -0.051976 -5.189979\n-9.048112 -0.202805 -0.387115\n-4.369816 7.755204 -0.153843\nLi Tl Si O\n1 6 2 7\ndirect\n0.657620 0.607817 0.895071 Li\n0.711384 0.726187 0.358256 Tl\n0.754317 0.953937 0.682487 Tl\n0.647812 0.261688 0.956053 Tl\n0.174825 0.316625 0.596702 Tl\n0.228491 0.090121 0.288675 Tl\n0.146538 0.601438 0.108290 Tl\n0.216189 0.686894 0.659165 Si\n0.690802 0.340857 0.306235 Si\n0.309398 0.874235 0.593881 O\n0.372137 0.541925 0.825938 O\n0.137786 0.633371 0.517794 O\n0.813547 0.143427 0.393452 O\n0.774282 0.435887 0.102155 O\n0.804298 0.442473 0.399447 O\n0.371575 0.340803 0.321128 O\n",
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"formula_full": "Li1 Tl6 Si2 O7",
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{
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