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"results": [
{
"id": "mp-1234530",
"created_at": "2022-09-04T14:41:17.615129Z",
"structure_string": "Sm4 Mg1 Mo4 O14\n1.0\n6.569039 0.004467 3.828689\n2.201729 6.229661 3.814943\n0.030856 0.005141 7.603799\nSm Mg Mo O\n4 1 4 14\ndirect\n0.498420 0.004565 0.497263 Sm\n0.497310 0.499539 0.498569 Sm\n0.490829 0.504494 0.000541 Sm\n0.000488 0.504419 0.490534 Sm\n0.132254 0.117809 0.132127 Mg\n0.991457 0.995118 0.991226 Mo\n0.987288 0.990740 0.531134 Mo\n0.531234 0.990781 0.987295 Mo\n0.991304 0.522179 0.991400 Mo\n0.646244 0.103854 0.646254 O\n0.079513 0.654326 0.668218 O\n0.931498 0.331791 0.323040 O\n0.668314 0.654434 0.079502 O\n0.372387 0.377505 0.372533 O\n0.932362 0.317480 0.932613 O\n0.079269 0.097867 0.668393 O\n0.323159 0.913681 0.931359 O\n0.323403 0.332069 0.930693 O\n0.087536 0.662638 0.087295 O\n0.624220 0.625736 0.624250 O\n0.337575 0.912394 0.337600 O\n0.930789 0.913664 0.323423 O\n0.668146 0.097917 0.079737 O\n",
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"energy": -196.27537071,
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{
"id": "mp-753064",
"created_at": "2022-09-04T14:41:17.616873Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.220737 -0.023288 0.000569\n-2.643750 4.501887 -0.000620\n0.001146 -0.000781 10.410420\nLi Ti Fe O\n4 4 2 12\ndirect\n0.174334 0.674302 0.750012 Li\n0.325545 0.825568 0.250012 Li\n0.674442 0.174413 0.749987 Li\n0.825653 0.325687 0.249987 Li\n0.160247 0.839875 0.500114 Ti\n0.339938 0.660299 0.999911 Ti\n0.660081 0.339707 0.000094 Ti\n0.839739 0.160134 0.499875 Ti\n0.000027 0.000018 0.000000 Fe\n0.500002 0.500016 0.500001 Fe\n0.002199 0.633933 0.107287 O\n0.997805 0.366058 0.892712 O\n0.133824 0.502204 0.392676 O\n0.497631 0.866252 0.607352 O\n0.142864 0.142998 0.599801 O\n0.356999 0.357173 0.099803 O\n0.643013 0.642831 0.900203 O\n0.366348 0.997613 0.892614 O\n0.857135 0.857002 0.400198 O\n0.502357 0.133740 0.392651 O\n0.866168 0.497794 0.607322 O\n0.633650 0.002380 0.107387 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Ti",
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"density_atomic": 0.0901503006108032,
"volume": 244.03690116329597,
"volume_molar": 6.680111679270801,
"formula_full": "Li4 Ti4 Fe2 O12",
"formula_reduced": "Li2Ti2FeO6",
"formula_anonymous": "AB2C2D6",
"energy": -176.52252189,
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"updated_at": "2021-11-28T01:35:18.529000Z",
"spacegroup": 64
},
{
"id": "mp-1204834",
"created_at": "2022-09-04T14:41:17.620318Z",
"structure_string": "Pr44 C44 Cl28\n1.0\n46.996429 0.000000 0.000000\n0.000000 6.849193 0.000000\n0.000000 1.851416 7.479672\nPr C Cl\n44 44 28\ndirect\n0.950539 0.867119 0.390215 Pr\n0.450539 0.632881 0.609785 Pr\n0.049461 0.132881 0.609785 Pr\n0.549462 0.367119 0.390215 Pr\n0.911391 0.364028 0.395291 Pr\n0.411391 0.135972 0.604709 Pr\n0.088609 0.635972 0.604709 Pr\n0.588609 0.864028 0.395291 Pr\n0.822675 0.355413 0.247269 Pr\n0.322675 0.144587 0.752731 Pr\n0.177325 0.644587 0.752731 Pr\n0.677325 0.855413 0.247269 Pr\n0.959603 0.139242 0.768340 Pr\n0.459603 0.360758 0.231660 Pr\n0.040397 0.860758 0.231660 Pr\n0.540397 0.639242 0.768340 Pr\n0.997248 0.374089 0.310847 Pr\n0.497248 0.125911 0.689153 Pr\n0.002752 0.625911 0.689153 Pr\n0.502752 0.874089 0.310847 Pr\n0.858864 0.121442 0.699226 Pr\n0.358864 0.378558 0.300774 Pr\n0.141136 0.878558 0.300774 Pr\n0.641136 0.621442 0.699226 Pr\n0.769745 0.113983 0.547877 Pr\n0.269745 0.386017 0.452123 Pr\n0.230255 0.886017 0.452123 Pr\n0.730255 0.613983 0.547877 Pr\n0.815223 0.615588 0.625667 Pr\n0.315223 0.884412 0.374333 Pr\n0.184777 0.384412 0.374333 Pr\n0.684777 0.115588 0.625667 Pr\n0.865706 0.862455 0.320697 Pr\n0.365706 0.637545 0.679303 Pr\n0.134294 0.137545 0.679303 Pr\n0.634294 0.362455 0.320697 Pr\n0.904284 0.633451 0.771191 Pr\n0.404284 0.866549 0.228809 Pr\n0.095716 0.366549 0.228809 Pr\n0.595716 0.133451 0.771191 Pr\n0.777885 0.844145 0.172396 Pr\n0.277885 0.655855 0.827604 Pr\n0.222115 0.155855 0.827604 Pr\n0.722115 0.344145 0.172396 Pr\n0.809819 0.961435 0.375107 C\n0.309819 0.538565 0.624893 C\n0.190181 0.038565 0.624893 C\n0.690181 0.461435 0.375107 C\n0.963797 0.474928 0.509648 C\n0.463797 0.025072 0.490352 C\n0.036203 0.525072 0.490352 C\n0.536203 0.974928 0.509648 C\n0.871515 0.517199 0.572363 C\n0.371515 0.982801 0.427637 C\n0.128485 0.482801 0.427637 C\n0.628485 0.017199 0.572363 C\n0.898862 0.971971 0.518718 C\n0.398862 0.528029 0.481282 C\n0.101138 0.028029 0.481282 C\n0.601138 0.471971 0.518718 C\n0.826573 0.016858 0.496685 C\n0.326573 0.483142 0.503315 C\n0.173427 0.983142 0.503315 C\n0.673427 0.516858 0.496685 C\n0.918823 0.020908 0.627580 C\n0.418823 0.479092 0.372420 C\n0.081177 0.979092 0.372420 C\n0.581177 0.520908 0.627580 C\n0.782698 0.505451 0.424559 C\n0.282698 0.994549 0.575441 C\n0.217302 0.494549 0.575441 C\n0.717302 0.005451 0.424559 C\n0.737195 0.956764 0.315308 C\n0.237195 0.543236 0.684692 C\n0.262805 0.043236 0.684692 C\n0.762805 0.456764 0.315308 C\n0.991904 0.026195 0.561443 C\n0.491904 0.473805 0.438557 C\n0.008096 0.973805 0.438557 C\n0.508096 0.526195 0.561443 C\n0.944124 0.521820 0.622276 C\n0.444124 0.978180 0.377724 C\n0.055876 0.478180 0.377724 C\n0.555876 0.021820 0.622276 C\n0.854658 0.461962 0.451399 C\n0.354658 0.038038 0.548601 C\n0.145342 0.538038 0.548601 C\n0.645342 0.961962 0.451399 C\n0.947441 0.260055 0.118850 Cl\n0.447441 0.239945 0.881150 Cl\n0.052559 0.739945 0.881150 Cl\n0.552559 0.760055 0.118850 Cl\n0.913128 0.756780 0.120164 Cl\n0.413128 0.743220 0.879836 Cl\n0.086872 0.243220 0.879836 Cl\n0.586872 0.256780 0.120164 Cl\n0.766806 0.720364 0.824426 Cl\n0.266806 0.779636 0.175574 Cl\n0.233194 0.279636 0.175574 Cl\n0.733194 0.220364 0.824426 Cl\n0.840079 0.738713 0.973907 Cl\n0.340079 0.761287 0.026093 Cl\n0.159921 0.261287 0.026093 Cl\n0.659921 0.238713 0.973907 Cl\n0.805434 0.219938 0.887739 Cl\n0.305434 0.280062 0.112261 Cl\n0.194566 0.780062 0.112261 Cl\n0.694566 0.719938 0.887739 Cl\n0.875476 0.258153 0.056320 Cl\n0.375476 0.241847 0.943680 Cl\n0.124524 0.741847 0.943680 Cl\n0.624524 0.758153 0.056320 Cl\n0.984167 0.759025 0.047660 Cl\n0.484167 0.740975 0.952340 Cl\n0.015833 0.240975 0.952340 Cl\n0.515833 0.259025 0.047660 Cl\n",
"nsites": 116,
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"elements": [
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"C",
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],
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"density": 5.325261927660126,
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"volume": 2407.6137626009313,
"volume_molar": 12.499128425944853,
"formula_full": "Pr44 C44 Cl28",
"formula_reduced": "Pr11C11Cl7",
"formula_anonymous": "A7B11C11",
"energy": -796.87792015,
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"updated_at": "2021-11-28T01:35:09.032000Z",
"spacegroup": 14
},
{
"id": "mp-1708",
"created_at": "2022-09-04T14:41:17.620659Z",
"structure_string": "Y1 Te1\n1.0\n0.000000 3.089431 3.089431\n3.089431 0.000000 3.089431\n3.089431 3.089431 0.000000\nY Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Te-Y",
"density": 6.096116208001313,
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"volume": 58.974666788760494,
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"formula_full": "Y1 Te1",
"formula_reduced": "YTe",
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"spacegroup": 225
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{
"id": "mp-998624",
"created_at": "2022-09-04T14:41:17.627229Z",
"structure_string": "Na2 Os2 O6\n1.0\n4.666674 -2.714289 0.000000\n4.666674 2.714289 0.000000\n3.087955 0.000000 4.428289\nNa Os O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.825134 0.250000 0.674866 O\n0.674866 0.825134 0.250000 O\n0.250000 0.674866 0.825134 O\n0.325134 0.174866 0.750000 O\n0.174866 0.750000 0.325134 O\n0.750000 0.325134 0.174866 O\n",
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"formula_full": "Na2 Os2 O6",
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{
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"created_at": "2022-09-04T14:41:17.629213Z",
"structure_string": "Hg4 P2 Cl4\n1.0\n4.083185 4.444248 0.000000\n-4.083185 4.444248 0.000000\n0.000000 3.465865 6.928021\nHg P Cl\n4 2 4\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.706657 0.706657 0.571626 Hg\n0.293343 0.293343 0.428374 Hg\n0.638141 0.638141 0.915745 P\n0.361859 0.361859 0.084255 P\n0.722616 0.277384 0.500000 Cl\n0.277384 0.722616 0.500000 Cl\n0.107550 0.107550 0.778831 Cl\n0.892450 0.892450 0.221169 Cl\n",
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"volume": 251.44125404430164,
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{
"id": "mp-1226871",
"created_at": "2022-09-04T14:41:17.630740Z",
"structure_string": "Eu2 Ti12 Cu9 O36\n1.0\n5.252739 -9.098010 0.000000\n5.252739 9.098010 0.000000\n0.000000 0.000000 6.450010\nEu Ti Cu O\n2 12 9 36\ndirect\n0.333333 0.666667 0.828484 Eu\n0.666667 0.333333 0.171516 Eu\n0.000000 0.500000 0.000000 Ti\n0.319496 0.161052 0.336777 Ti\n0.680504 0.838948 0.663223 Ti\n0.333333 0.666667 0.340803 Ti\n0.666667 0.333333 0.659197 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.838948 0.158444 0.336777 Ti\n0.161052 0.841556 0.663223 Ti\n0.158444 0.319496 0.663223 Ti\n0.500000 0.000000 0.000000 Ti\n0.841556 0.680504 0.336777 Ti\n0.334788 0.167205 0.836257 Cu\n0.665212 0.832795 0.163743 Cu\n0.000000 0.500000 0.500000 Cu\n0.167583 0.334788 0.163743 Cu\n0.500000 0.000000 0.500000 Cu\n0.832417 0.665212 0.836257 Cu\n0.500000 0.500000 0.500000 Cu\n0.832795 0.167583 0.836257 Cu\n0.167205 0.832417 0.163743 Cu\n0.268598 0.223842 0.589142 O\n0.593805 0.884760 0.917711 O\n0.927189 0.551987 0.250961 O\n0.809590 0.316849 0.486828 O\n0.148255 0.984279 0.829047 O\n0.477297 0.651375 0.151282 O\n0.522703 0.348625 0.848718 O\n0.851745 0.015721 0.170953 O\n0.190410 0.683151 0.513172 O\n0.072811 0.448013 0.749039 O\n0.406195 0.115240 0.082289 O\n0.731402 0.776158 0.410858 O\n0.044756 0.268598 0.410858 O\n0.375203 0.927189 0.749039 O\n0.709045 0.593805 0.082289 O\n0.163977 0.148255 0.170953 O\n0.492741 0.809590 0.513172 O\n0.825922 0.477297 0.848718 O\n0.174078 0.522703 0.151282 O\n0.507259 0.190410 0.486828 O\n0.836023 0.851745 0.829047 O\n0.290955 0.406195 0.917711 O\n0.624797 0.072811 0.250961 O\n0.955244 0.731402 0.589142 O\n0.015721 0.163977 0.829047 O\n0.348625 0.825922 0.151282 O\n0.683151 0.492741 0.486828 O\n0.448013 0.375203 0.250961 O\n0.776158 0.044756 0.589142 O\n0.115240 0.709045 0.917711 O\n0.884760 0.290955 0.082289 O\n0.223842 0.955244 0.410858 O\n0.551987 0.624797 0.749039 O\n0.316849 0.507259 0.513172 O\n0.651375 0.174078 0.848718 O\n0.984279 0.836023 0.170953 O\n",
"nsites": 59,
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"volume": 616.48514393657,
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"formula_full": "Eu2 Ti12 Cu9 O36",
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"energy": -487.83706243,
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"spacegroup": 147
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{
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{
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{
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"structure_string": "Sr4 Ni4 P8 O28\n1.0\n8.335592 0.000000 0.000000\n0.000000 5.330772 0.000000\n0.000000 0.028282 12.795072\nSr Ni P O\n4 4 8 28\ndirect\n0.158651 0.214732 0.781625 Sr\n0.658651 0.285268 0.718375 Sr\n0.841349 0.785268 0.218375 Sr\n0.341349 0.714732 0.281625 Sr\n0.351069 0.686985 0.612541 Ni\n0.851069 0.813015 0.887459 Ni\n0.648931 0.313015 0.387459 Ni\n0.148931 0.186985 0.112541 Ni\n0.303571 0.191641 0.482457 P\n0.803571 0.308359 0.017543 P\n0.696429 0.808359 0.517543 P\n0.196429 0.691641 0.982457 P\n0.962960 0.747081 0.664234 P\n0.462960 0.752919 0.835766 P\n0.037040 0.252919 0.335766 P\n0.537040 0.247081 0.164234 P\n0.317205 0.309788 0.591545 O\n0.817205 0.190212 0.908455 O\n0.682795 0.690212 0.408455 O\n0.182795 0.809788 0.091545 O\n0.166022 0.407186 0.979053 O\n0.666022 0.092814 0.520947 O\n0.833978 0.592814 0.020947 O\n0.333978 0.907186 0.479053 O\n0.438638 0.018309 0.794516 O\n0.938638 0.481691 0.705484 O\n0.561362 0.981691 0.205484 O\n0.061362 0.518309 0.294516 O\n0.383463 0.736671 0.950738 O\n0.883463 0.763329 0.549262 O\n0.616537 0.263329 0.049262 O\n0.116537 0.236671 0.450738 O\n0.361747 0.325133 0.151988 O\n0.861747 0.174867 0.348012 O\n0.638253 0.674867 0.848012 O\n0.138253 0.825133 0.651988 O\n0.403932 0.331377 0.399359 O\n0.903932 0.168623 0.100641 O\n0.596068 0.668623 0.600641 O\n0.096068 0.831377 0.899359 O\n0.122008 0.056411 0.266110 O\n0.622008 0.443589 0.233890 O\n0.877992 0.943589 0.733890 O\n0.377992 0.556411 0.766110 O\n",
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{
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"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n5.194251 0.000000 0.000000\n0.884733 5.140348 0.000000\n2.538693 2.185210 7.173270\nLi Ti Fe O\n5 2 3 10\ndirect\n0.491213 0.774869 0.407499 Li\n0.509217 0.601617 0.793893 Li\n0.998833 0.505603 0.496940 Li\n0.501981 0.215807 0.596321 Li\n0.488087 0.403861 0.209999 Li\n0.016392 0.902580 0.690777 Ti\n0.975738 0.110349 0.310828 Ti\n0.495549 0.994552 0.005578 Fe\n0.997471 0.698248 0.107655 Fe\n0.001059 0.307691 0.895591 Fe\n0.233553 0.969414 0.836229 O\n0.778834 0.868960 0.544052 O\n0.770248 0.652414 0.930899 O\n0.238234 0.776988 0.248904 O\n0.230423 0.567987 0.666191 O\n0.756304 0.423438 0.351725 O\n0.764852 0.221919 0.762556 O\n0.224763 0.337420 0.061966 O\n0.218120 0.132595 0.458739 O\n0.769292 0.063610 0.152326 O\n",
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]
}