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{
"id": "mp-685048",
"created_at": "2022-09-04T14:40:36.122232Z",
"structure_string": "Ag14 Te7\n1.0\n4.718277 0.000000 0.000000\n-2.268200 4.191750 0.000000\n-0.927986 -1.869988 27.112110\nAg Te\n14 7\ndirect\n0.780836 0.564800 0.800842 Ag\n0.998404 0.996345 0.886161 Ag\n0.227770 0.475313 0.744364 Ag\n0.256802 0.491425 0.639597 Ag\n0.588071 0.123809 0.608312 Ag\n0.408539 0.138652 0.508271 Ag\n0.804560 0.664916 0.452151 Ag\n0.764771 0.524800 0.256835 Ag\n0.122976 0.227487 0.329581 Ag\n0.063290 0.125257 0.101618 Ag\n0.094576 0.186602 0.217508 Ag\n0.420190 0.838277 0.183720 Ag\n0.380375 0.757916 0.054044 Ag\n0.702173 0.399896 0.022418 Ag\n0.025508 0.043059 0.993769 Te\n0.314438 0.618432 0.859410 Te\n0.558106 0.137256 0.712732 Te\n0.889622 0.748100 0.571190 Te\n0.125252 0.309227 0.429666 Te\n0.439029 0.872033 0.294486 Te\n0.742140 0.483256 0.143609 Te\n",
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"elements": [
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"density": 7.442603141210368,
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"spacegroup": 1
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{
"id": "mp-1073789",
"created_at": "2022-09-04T14:40:36.163029Z",
"structure_string": "Mg6 Si6\n1.0\n1.868225 5.839009 0.000000\n-1.868225 5.839009 0.000000\n0.000000 2.925533 10.672495\nMg Si\n6 6\ndirect\n0.299207 0.299207 0.859009 Mg\n0.849656 0.849656 0.410408 Mg\n0.426513 0.426513 0.166064 Mg\n0.700793 0.700793 0.140991 Mg\n0.150344 0.150344 0.589592 Mg\n0.573487 0.573487 0.833936 Mg\n0.910527 0.910527 0.973943 Si\n0.189096 0.189096 0.338363 Si\n0.810904 0.810904 0.661637 Si\n0.452072 0.452072 0.614223 Si\n0.089473 0.089473 0.026057 Si\n0.547928 0.547928 0.385777 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.241757396707816,
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"volume": 232.84358627691273,
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"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:35:06.750000Z",
"spacegroup": 12
},
{
"id": "mp-1048061",
"created_at": "2022-09-04T14:40:35.839862Z",
"structure_string": "Mg2 W8 O18\n1.0\n9.720196 0.000000 0.000000\n0.000000 9.720196 0.000000\n0.000000 0.000000 3.909672\nMg W O\n2 8 18\ndirect\n0.500000 0.000000 0.024271 Mg\n0.000000 0.500000 0.975729 Mg\n0.585689 0.280807 0.522826 W\n0.719193 0.585689 0.477174 W\n0.219193 0.085689 0.522826 W\n0.085689 0.780807 0.477174 W\n0.414311 0.719193 0.522826 W\n0.780807 0.914311 0.522826 W\n0.914311 0.219193 0.477174 W\n0.280807 0.414311 0.477174 W\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.219103 0.437341 0.980881 O\n0.937341 0.280897 0.980881 O\n0.062659 0.719103 0.980881 O\n0.780897 0.562659 0.980881 O\n0.280897 0.062659 0.019119 O\n0.562659 0.219103 0.019119 O\n0.437341 0.780897 0.019119 O\n0.719103 0.937341 0.019119 O\n0.622604 0.767494 0.516241 O\n0.267494 0.877396 0.516241 O\n0.732506 0.122604 0.516241 O\n0.377396 0.232506 0.516241 O\n0.122604 0.267494 0.483759 O\n0.232506 0.622604 0.483759 O\n0.767494 0.377396 0.483759 O\n0.877396 0.732506 0.483759 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 8.124442911839498,
"density_atomic": 0.07579973073934651,
"volume": 369.3944520236352,
"volume_molar": 7.9448049501764215,
"formula_full": "Mg2 W8 O18",
"formula_reduced": "MgW4O9",
"formula_anonymous": "AB4C9",
"energy": -246.15274025,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.005000Z",
"spacegroup": 85
},
{
"id": "mp-1380591",
"created_at": "2022-09-04T14:40:35.854479Z",
"structure_string": "Li5 Mn3 Co2 P6 O24\n1.0\n8.307595 0.000000 0.000000\n-3.829345 7.563583 0.000000\n-0.295496 -4.871942 7.339949\nLi Mn Co P O\n5 3 2 6 24\ndirect\n0.159790 0.844193 0.832808 Li\n0.237983 0.353002 0.129794 Li\n0.816143 0.670370 0.862640 Li\n0.321934 0.847779 0.177478 Li\n0.139762 0.186743 0.669783 Li\n0.643107 0.355210 0.357753 Mn\n0.855472 0.140184 0.151397 Mn\n0.359110 0.652537 0.653969 Mn\n0.987780 0.002629 0.984764 Co\n0.509023 0.502238 0.503174 Co\n0.950238 0.458851 0.748376 P\n0.561131 0.756645 0.054880 P\n0.246552 0.055582 0.453219 P\n0.744344 0.956307 0.546667 P\n0.442377 0.256118 0.962344 P\n0.046658 0.533325 0.250197 P\n0.535310 0.699823 0.903630 O\n0.308683 0.891485 0.491645 O\n0.108667 0.509872 0.671585 O\n0.965461 0.266124 0.909741 O\n0.978651 0.607960 0.813476 O\n0.749631 0.428805 0.602419 O\n0.757158 0.918632 0.071021 O\n0.580482 0.592121 0.248032 O\n0.803039 0.982273 0.396338 O\n0.398724 0.258337 0.414927 O\n0.905770 0.955590 0.732700 O\n0.619964 0.204726 0.013319 O\n0.398536 0.814851 0.025881 O\n0.093402 0.073838 0.255906 O\n0.596557 0.749093 0.587642 O\n0.186586 0.033321 0.600441 O\n0.419027 0.404873 0.760000 O\n0.255064 0.087219 0.947398 O\n0.254856 0.574703 0.386409 O\n0.028307 0.386625 0.181838 O\n0.030381 0.725089 0.092075 O\n0.895765 0.454451 0.340365 O\n0.653435 0.104853 0.493107 O\n0.455144 0.326625 0.097864 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.1943419118209913,
"density_atomic": 0.08672894343379974,
"volume": 461.20704826217593,
"volume_molar": 6.943634410347342,
"formula_full": "Li5 Mn3 Co2 P6 O24",
"formula_reduced": "Li5Mn3Co2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -147.07411127999998,
"energy_per_atom": -3.6768527819999997,
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"updated_at": "2021-11-28T01:35:01.651000Z",
"spacegroup": 1
},
{
"id": "mp-1341790",
"created_at": "2022-09-04T14:40:35.866611Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.909635 0.000000 0.000000\n2.932758 5.134743 0.000000\n-0.029846 -3.243584 -9.565861\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.744437 0.746428 0.743639 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.238115 0.743994 0.745119 Li\n0.500000 0.000000 0.500000 Li\n0.761885 0.256006 0.254881 Li\n0.255563 0.253572 0.256361 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.249852 0.248994 0.743171 Co\n0.750148 0.751006 0.256829 Co\n0.500000 0.000000 0.000000 Co\n0.742862 0.255973 0.745047 Co\n0.257138 0.744027 0.254953 Co\n0.883447 0.657821 0.124333 O\n0.122804 0.887192 0.885286 O\n0.372974 0.125975 0.640392 O\n0.388511 0.649050 0.122936 O\n0.656023 0.899780 0.879238 O\n0.881666 0.148132 0.618207 O\n0.125749 0.406035 0.374942 O\n0.659530 0.395320 0.380301 O\n0.116553 0.342179 0.875667 O\n0.340470 0.604680 0.619699 O\n0.627026 0.874025 0.359608 O\n0.611489 0.350950 0.877064 O\n0.874251 0.593965 0.625058 O\n0.118334 0.851868 0.381793 O\n0.343977 0.100220 0.120762 O\n0.877196 0.112808 0.114714 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.136041037804547,
"density_atomic": 0.11024186271557532,
"volume": 290.27085729275274,
"volume_molar": 5.462662378571342,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -176.52660618,
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"updated_at": "2021-11-28T01:35:05.355000Z",
"spacegroup": 2
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{
"id": "mp-865753",
"created_at": "2022-09-04T14:40:35.868677Z",
"structure_string": "Yb1 Er1 Pd2\n1.0\n0.000000 3.467422 3.467422\n3.467422 0.000000 3.467422\n3.467422 3.467422 0.000000\nYb Er Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Er",
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],
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"density": 11.01623726157514,
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"volume": 83.37773569600166,
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"formula_full": "Yb1 Er1 Pd2",
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"spacegroup": 225
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{
"id": "mp-510422",
"created_at": "2022-09-04T14:40:35.924532Z",
"structure_string": "Si8 Ni16 P8\n1.0\n4.984691 0.000000 0.000000\n0.000000 5.870913 0.000000\n0.000000 0.000000 13.666753\nSi Ni P\n8 16 8\ndirect\n0.819420 0.921673 0.059749 Si\n0.319420 0.078327 0.440251 Si\n0.680580 0.421673 0.940251 Si\n0.180580 0.578327 0.559749 Si\n0.180580 0.078327 0.940251 Si\n0.680580 0.921673 0.559749 Si\n0.319420 0.578327 0.059749 Si\n0.819420 0.421673 0.440251 Si\n0.988037 0.803425 0.434801 Ni\n0.488037 0.196575 0.065199 Ni\n0.511963 0.303425 0.565199 Ni\n0.011963 0.696575 0.934801 Ni\n0.011963 0.196575 0.565199 Ni\n0.511963 0.803425 0.934801 Ni\n0.488037 0.696575 0.434801 Ni\n0.988037 0.303425 0.065199 Ni\n0.984594 0.803059 0.677556 Ni\n0.484594 0.196941 0.822444 Ni\n0.515406 0.303059 0.322444 Ni\n0.015406 0.696941 0.177556 Ni\n0.015406 0.196941 0.322444 Ni\n0.515406 0.803059 0.177556 Ni\n0.484594 0.696941 0.677556 Ni\n0.984594 0.303059 0.822444 Ni\n0.684168 0.938485 0.319134 P\n0.184168 0.061515 0.180866 P\n0.815832 0.438485 0.680866 P\n0.315832 0.561515 0.819134 P\n0.315832 0.061515 0.680866 P\n0.815832 0.938485 0.819134 P\n0.184168 0.561515 0.319134 P\n0.684168 0.438485 0.180866 P\n",
"nsites": 32,
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"formula_full": "Si8 Ni16 P8",
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"spacegroup": 61
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{
"id": "mp-1227478",
"created_at": "2022-09-04T14:40:36.075515Z",
"structure_string": "Ca4 Al4 Si2 O16\n1.0\n-4.477792 4.477792 4.414567\n4.477792 -4.477792 4.414567\n4.477792 4.477792 -4.414567\nCa Al Si O\n4 4 2 16\ndirect\n0.695007 0.695007 0.695327 Ca\n0.999680 0.999680 0.304673 Ca\n0.304993 0.000320 0.000000 Ca\n0.000320 0.304993 0.000000 Ca\n0.752033 0.500000 0.252033 Al\n0.500000 0.247967 0.747967 Al\n0.500000 0.752033 0.252033 Al\n0.247967 0.500000 0.747967 Al\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.202684 0.202684 0.195297 O\n0.007387 0.007387 0.804703 O\n0.797316 0.992613 0.000000 O\n0.992613 0.797316 0.000000 O\n0.429136 0.429136 0.706293 O\n0.431061 0.724109 0.445366 O\n0.724109 0.431061 0.445366 O\n0.722843 0.722843 0.293707 O\n0.278743 0.985694 0.554634 O\n0.985694 0.278743 0.554634 O\n0.570864 0.277157 0.000000 O\n0.568939 0.014306 0.293048 O\n0.275891 0.721257 0.706952 O\n0.277157 0.570864 0.000000 O\n0.721257 0.275891 0.706952 O\n0.014305 0.568939 0.293048 O\n",
"nsites": 26,
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],
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"volume": 354.059242632452,
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"formula_full": "Ca4 Al4 Si2 O16",
"formula_reduced": "Ca2Al2SiO8",
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"energy": -193.44111975,
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{
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{
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{
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}