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{
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{
"id": "mp-1517020",
"created_at": "2022-09-04T14:46:04.990333Z",
"structure_string": "Na1 Sr1 Eu1 W1 O6\n1.0\n0.000000 -4.218787 -4.218787\n4.218787 -0.000000 -4.218787\n4.218787 -4.218787 0.000000\nNa Sr Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730951 0.269049 0.269049 O\n0.269049 0.730951 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.269049 O\n0.730951 0.730951 0.269049 O\n0.269049 0.269049 0.730951 O\n",
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"formula_full": "Na1 Sr1 Eu1 W1 O6",
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{
"id": "mp-1196446",
"created_at": "2022-09-04T14:46:07.070119Z",
"structure_string": "Li12 As4 H64 S16 O32\n1.0\n10.074497 0.000000 0.000000\n0.000000 10.257911 0.000000\n0.000000 4.261438 13.830075\nLi As H S O\n12 4 64 16 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.722035 0.720937 0.006909 Li\n0.722035 0.279063 0.493091 Li\n0.277965 0.279063 0.993091 Li\n0.277965 0.720937 0.506909 Li\n0.599488 0.500000 0.250000 Li\n0.400512 0.500000 0.750000 Li\n0.880719 0.923684 0.915578 Li\n0.880719 0.076316 0.584422 Li\n0.119281 0.076316 0.084422 Li\n0.119281 0.923684 0.415578 Li\n0.408097 0.000000 0.750000 As\n0.591903 0.000000 0.250000 As\n0.916309 0.500000 0.750000 As\n0.083691 0.500000 0.250000 As\n0.461642 0.343583 0.193354 H\n0.461642 0.656417 0.306646 H\n0.538358 0.656417 0.806646 H\n0.538358 0.343583 0.693354 H\n0.386620 0.485619 0.163376 H\n0.386620 0.514381 0.336624 H\n0.613380 0.514381 0.836624 H\n0.613380 0.485619 0.663376 H\n0.485576 0.730801 0.058793 H\n0.485576 0.269199 0.441207 H\n0.514424 0.269199 0.941207 H\n0.514424 0.730801 0.558793 H\n0.447393 0.765664 0.950765 H\n0.447393 0.234336 0.549235 H\n0.552607 0.234336 0.049235 H\n0.552607 0.765664 0.450765 H\n0.773606 0.467195 0.074657 H\n0.773606 0.532805 0.425343 H\n0.226394 0.532805 0.925343 H\n0.226394 0.467195 0.574657 H\n0.757323 0.478647 0.965309 H\n0.757323 0.521353 0.534691 H\n0.242677 0.521353 0.034691 H\n0.242677 0.478647 0.465309 H\n0.652519 0.738353 0.182088 H\n0.652519 0.261647 0.317912 H\n0.347481 0.261647 0.817912 H\n0.347481 0.738353 0.682088 H\n0.790056 0.660441 0.206084 H\n0.790056 0.339559 0.293916 H\n0.209944 0.339559 0.793916 H\n0.209944 0.660441 0.706084 H\n0.652925 0.992976 0.937547 H\n0.652925 0.007024 0.562453 H\n0.347075 0.007024 0.062453 H\n0.347075 0.992976 0.437547 H\n0.719463 0.992624 0.036044 H\n0.719463 0.007376 0.463956 H\n0.280537 0.007376 0.963956 H\n0.280537 0.992624 0.536044 H\n0.975636 0.688806 0.955443 H\n0.975636 0.311194 0.544557 H\n0.024364 0.311194 0.044557 H\n0.024364 0.688806 0.455443 H\n0.014170 0.726203 0.048585 H\n0.014170 0.273797 0.451415 H\n0.985830 0.273797 0.951415 H\n0.985830 0.726203 0.548585 H\n0.704540 0.841134 0.797259 H\n0.704540 0.158866 0.702741 H\n0.295460 0.158866 0.202741 H\n0.295460 0.841134 0.297259 H\n0.838784 0.758244 0.818827 H\n0.838784 0.241756 0.681173 H\n0.161216 0.241756 0.181173 H\n0.161216 0.758244 0.318827 H\n0.100618 0.012422 0.848097 H\n0.100618 0.987578 0.651903 H\n0.899382 0.987578 0.151903 H\n0.899382 0.012422 0.348097 H\n0.012418 0.144914 0.812736 H\n0.012418 0.855086 0.687264 H\n0.987582 0.855086 0.187264 H\n0.987582 0.144914 0.312736 H\n0.537925 0.134984 0.804163 S\n0.537925 0.865016 0.695837 S\n0.462075 0.865016 0.195837 S\n0.462075 0.134984 0.304163 S\n0.283146 0.877043 0.865875 S\n0.283146 0.122957 0.634125 S\n0.716854 0.122957 0.134125 S\n0.716854 0.877043 0.365875 S\n0.040142 0.640361 0.803623 S\n0.040142 0.359639 0.696377 S\n0.959858 0.359639 0.196377 S\n0.959858 0.640361 0.303623 S\n0.792629 0.368850 0.863543 S\n0.792629 0.631150 0.636457 S\n0.207371 0.631150 0.136457 S\n0.207371 0.368850 0.363543 S\n0.474215 0.442409 0.160058 O\n0.474215 0.557591 0.339942 O\n0.525785 0.557591 0.839942 O\n0.525785 0.442409 0.660058 O\n0.510723 0.709411 0.999825 O\n0.510723 0.290589 0.500175 O\n0.489277 0.290589 0.000175 O\n0.489277 0.709411 0.499825 O\n0.721790 0.515145 0.017316 O\n0.721790 0.484855 0.482684 O\n0.278210 0.484855 0.982684 O\n0.278210 0.515145 0.517316 O\n0.703926 0.661716 0.171340 O\n0.703926 0.338284 0.328660 O\n0.296074 0.338284 0.828660 O\n0.296074 0.661716 0.671340 O\n0.719126 0.943848 0.985816 O\n0.719126 0.056152 0.514184 O\n0.280874 0.056152 0.014184 O\n0.280874 0.943848 0.485816 O\n0.944767 0.741548 0.998315 O\n0.944767 0.258452 0.501685 O\n0.055233 0.258452 0.001685 O\n0.055233 0.741548 0.498315 O\n0.776544 0.811752 0.846015 O\n0.776544 0.188248 0.653985 O\n0.223456 0.188248 0.153985 O\n0.223456 0.811752 0.346015 O\n0.016316 0.054174 0.860698 O\n0.016316 0.945826 0.639302 O\n0.983684 0.945826 0.139302 O\n0.983684 0.054174 0.360698 O\n",
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"elements": [
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"As",
"H",
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],
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"density": 1.7108019546839994,
"density_atomic": 0.0895577421056336,
"volume": 1429.2455011764773,
"volume_molar": 6.724310616157416,
"formula_full": "Li12 As4 H64 S16 O32",
"formula_reduced": "Li3AsH16(SO2)4",
"formula_anonymous": "AB3C4D8E16",
"energy": -640.69643782,
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"updated_at": "2021-11-28T01:37:26.614000Z",
"spacegroup": 13
},
{
"id": "mp-1235297",
"created_at": "2022-09-04T14:46:07.236844Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.061746 0.045704 9.429700\n1.981358 3.545996 9.429700\n0.076899 0.045704 10.266992\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.246948 0.246948 0.246948 Sr\n0.735755 0.735755 0.735755 Sr\n0.136057 0.136057 0.136057 Li\n0.500040 0.500040 0.500040 Cu\n0.997268 0.997268 0.997268 Br\n0.433632 0.433632 0.433632 O\n0.562800 0.562800 0.562800 O\n",
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"elements": [
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],
"chemical_system": "Br-Cu-Li-O-Sr",
"density": 4.138087917570043,
"density_atomic": 0.04877698544089939,
"volume": 143.51030381903257,
"volume_molar": 12.34627500155114,
"formula_full": "Sr2 Li1 Cu1 Br1 O2",
"formula_reduced": "Sr2LiCuBrO2",
"formula_anonymous": "ABCD2E2",
"energy": -33.766496450000005,
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"updated_at": "2021-11-28T01:37:25.346000Z",
"spacegroup": 160
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{
"id": "mp-1666747",
"created_at": "2022-09-04T14:46:09.895870Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n0.057416 5.289030 0.009297\n0.106586 0.012543 6.628711\n18.014224 0.112605 0.288726\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.775115 0.234361 0.046063 Na\n0.766750 0.227108 0.544844 Na\n0.245096 0.485129 0.134300 Na\n0.246947 0.513500 0.627930 Na\n0.751996 0.486474 0.372711 Na\n0.745785 0.505932 0.867483 Na\n0.751105 0.996616 0.369662 Na\n0.747206 0.978606 0.864465 Na\n0.246123 0.763512 0.462975 Na\n0.242230 0.757193 0.964442 Na\n0.777507 0.764109 0.671384 Fe\n0.216134 0.244465 0.824186 Fe\n0.782640 0.767004 0.173574 Fe\n0.225329 0.244864 0.324661 Fe\n0.706131 0.256674 0.208858 P\n0.715525 0.257914 0.711688 P\n0.279915 0.745133 0.288388 P\n0.283937 0.744335 0.792456 P\n0.727821 0.747335 0.032865 C\n0.727021 0.744016 0.526930 C\n0.277362 0.252922 0.469281 C\n0.278807 0.255217 0.964090 C\n0.316080 0.292443 0.031171 O\n0.303598 0.287927 0.537700 O\n0.950431 0.757104 0.062771 O\n0.947979 0.751106 0.557582 O\n0.534067 0.750514 0.078281 O\n0.526782 0.746773 0.569425 O\n0.773198 0.066110 0.162200 O\n0.762440 0.071072 0.666400 O\n0.789647 0.442715 0.157696 O\n0.781490 0.444891 0.662952 O\n0.120362 0.739888 0.216933 O\n0.143578 0.738530 0.719842 O\n0.418785 0.269377 0.222755 O\n0.430900 0.270991 0.738077 O\n0.568467 0.748220 0.264605 O\n0.575920 0.747376 0.781574 O\n0.847943 0.250799 0.282919 O\n0.869868 0.251401 0.785919 O\n0.229921 0.558253 0.339976 O\n0.211680 0.557148 0.845849 O\n0.219055 0.930238 0.335347 O\n0.204533 0.933219 0.839896 O\n0.475872 0.232152 0.424743 O\n0.467473 0.235241 0.915503 O\n0.052721 0.236275 0.439648 O\n0.051372 0.235575 0.936574 O\n0.707636 0.738079 0.455012 O\n0.702559 0.739246 0.961936 O\n",
"nsites": 50,
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],
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"density_atomic": 0.07919394421794515,
"volume": 631.3614064024623,
"volume_molar": 7.604294519574387,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
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"spacegroup": 1
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{
"id": "mp-1233937",
"created_at": "2022-09-04T14:46:04.385754Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n0.255412 0.011655 -8.673280\n-0.116510 -9.049615 0.021116\n-9.041413 -0.108170 3.798949\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.956779 0.800326 0.858760 Sr\n0.534069 0.297416 0.127602 Sr\n0.038278 0.191703 0.134894 Sr\n0.459394 0.694942 0.862394 Sr\n0.461325 0.817641 0.230465 Sr\n0.027447 0.329296 0.752325 Sr\n0.531580 0.172760 0.761034 Sr\n0.965607 0.661188 0.239044 Sr\n0.993935 0.999943 0.501232 Mg\n0.240016 0.545821 0.038752 P\n0.251134 0.049117 0.951740 P\n0.753697 0.445280 0.952752 P\n0.743670 0.942381 0.041074 P\n0.194829 0.362288 0.485955 I\n0.336334 0.821254 0.507062 I\n0.797868 0.635949 0.505056 I\n0.650147 0.187293 0.483342 I\n0.155370 0.575215 0.865204 O\n0.337440 0.069594 0.125393 O\n0.835544 0.415991 0.126416 O\n0.659204 0.921555 0.867318 O\n0.780660 0.609352 0.921354 O\n0.715060 0.104760 0.072058 O\n0.214270 0.381879 0.071263 O\n0.279063 0.886710 0.919930 O\n0.323313 0.166408 0.875159 O\n0.168416 0.658893 0.115221 O\n0.670283 0.825178 0.116680 O\n0.827222 0.332416 0.877869 O\n0.938023 0.911500 0.100027 O\n0.558787 0.416737 0.892440 O\n0.057111 0.080156 0.894844 O\n0.434747 0.574772 0.096770 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.821589502945153,
"density_atomic": 0.04709088926340215,
"volume": 700.7724958306694,
"volume_molar": 12.78833518372365,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -219.3641481,
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"spacegroup": 1
},
{
"id": "mp-1218507",
"created_at": "2022-09-04T14:46:09.393993Z",
"structure_string": "Sr1 Ca1 Al4 Si4 O20\n1.0\n13.113849 0.000000 0.000000\n0.000000 5.352981 0.000000\n0.000000 2.115623 4.961261\nSr Ca Al Si O\n1 1 4 4 20\ndirect\n0.500000 0.681551 0.662227 Sr\n0.000000 0.331180 0.341866 Ca\n0.752314 0.001263 0.498777 Al\n0.247686 0.001263 0.498777 Al\n0.751776 0.499073 0.000956 Al\n0.248224 0.499073 0.000956 Al\n0.881291 0.984735 0.974196 Si\n0.378345 0.015729 0.026313 Si\n0.621655 0.015729 0.026313 Si\n0.118709 0.984735 0.974196 Si\n0.811204 0.649300 0.652640 O\n0.308924 0.350238 0.347429 O\n0.691076 0.350238 0.347429 O\n0.188796 0.649300 0.652640 O\n0.500000 0.323134 0.429583 O\n0.000000 0.658650 0.563286 O\n0.866587 0.654079 0.098860 O\n0.361371 0.343917 0.901550 O\n0.638629 0.343917 0.901550 O\n0.133413 0.654079 0.098860 O\n0.500000 0.952960 0.980779 O\n0.000000 0.055884 0.032237 O\n0.819050 0.140603 0.139134 O\n0.317661 0.859661 0.859277 O\n0.682339 0.859661 0.859277 O\n0.180950 0.140603 0.139134 O\n0.136848 0.114452 0.648159 O\n0.644042 0.884372 0.348671 O\n0.355958 0.884372 0.348671 O\n0.863152 0.114452 0.648159 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.184767974625185,
"density_atomic": 0.0861396889805505,
"volume": 348.27151519868744,
"volume_molar": 6.99113362408325,
"formula_full": "Sr1 Ca1 Al4 Si4 O20",
"formula_reduced": "SrCaAl4(SiO5)4",
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"energy": -220.07934539,
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"updated_at": "2021-11-28T01:37:13.645000Z",
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{
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