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{
"id": "mp-1034825",
"created_at": "2022-09-04T14:42:18.543362Z",
"structure_string": "Mg14 Co1 Bi1 O16\n1.0\n8.704093 0.000000 0.000000\n0.000000 8.704093 0.000000\n0.000000 0.000000 4.376678\nMg Co Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242029 0.500000 Mg\n0.000000 0.757971 0.500000 Mg\n0.500000 0.232819 0.500000 Mg\n0.500000 0.767181 0.500000 Mg\n0.242029 0.000000 0.500000 Mg\n0.232819 0.500000 0.500000 Mg\n0.757971 0.000000 0.500000 Mg\n0.767181 0.500000 0.500000 Mg\n0.236549 0.236549 0.000000 Mg\n0.236549 0.763451 0.000000 Mg\n0.763451 0.236549 0.000000 Mg\n0.763451 0.763451 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n0.261887 0.000000 0.000000 O\n0.234266 0.500000 0.000000 O\n0.738113 0.000000 0.000000 O\n0.765734 0.500000 0.000000 O\n0.251393 0.251393 0.500000 O\n0.251393 0.748607 0.500000 O\n0.748607 0.251393 0.500000 O\n0.748607 0.748607 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261887 0.000000 O\n0.000000 0.738113 0.000000 O\n0.500000 0.234266 0.000000 O\n0.500000 0.765734 0.000000 O\n",
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"formula_full": "Mg14 Co1 Bi1 O16",
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"updated_at": "2021-11-28T01:35:33.960000Z",
"spacegroup": 123
},
{
"id": "mp-1225532",
"created_at": "2022-09-04T14:42:18.544462Z",
"structure_string": "K4 Re6 S8 O14\n1.0\n8.081856 0.000000 0.000000\n3.283243 8.627696 0.000000\n2.575472 0.599954 9.608496\nK Re S O\n4 6 8 14\ndirect\n0.693538 0.846229 0.590550 K\n0.306462 0.153771 0.409450 K\n0.284525 0.453393 0.696896 K\n0.715475 0.546607 0.303104 K\n0.268635 0.833605 0.962312 Re\n0.731365 0.166395 0.037688 Re\n0.033459 0.154240 0.829508 Re\n0.966541 0.845760 0.170492 Re\n0.038025 0.166905 0.099003 Re\n0.961975 0.833095 0.900996 Re\n0.201757 0.897846 0.736265 S\n0.798243 0.102154 0.263735 S\n0.853545 0.382099 0.968426 S\n0.146455 0.617901 0.031574 S\n0.218521 0.907432 0.190927 S\n0.781479 0.092568 0.809073 S\n0.299957 0.098552 0.913666 S\n0.700043 0.901448 0.086334 S\n0.050492 0.307084 0.197949 O\n0.949508 0.692916 0.802051 O\n0.663561 0.491182 0.621628 O\n0.336439 0.508818 0.378372 O\n0.020781 0.932047 0.530859 O\n0.979219 0.067953 0.469141 O\n0.710739 0.362665 0.568192 O\n0.289261 0.637335 0.431808 O\n0.487127 0.696324 0.919398 O\n0.512873 0.303676 0.080602 O\n0.489776 0.170560 0.596789 O\n0.510224 0.829440 0.403211 O\n0.070804 0.285034 0.683249 O\n0.929196 0.714966 0.316751 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "K-O-Re-S",
"density": 4.347641014152607,
"density_atomic": 0.04776267285310284,
"volume": 669.979255524875,
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"formula_full": "K4 Re6 S8 O14",
"formula_reduced": "K2Re3S4O7",
"formula_anonymous": "A2B3C4D7",
"energy": -206.2661357,
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"spacegroup": 2
},
{
"id": "mp-772821",
"created_at": "2022-09-04T14:42:18.563009Z",
"structure_string": "Rb12 Lu4 O12\n1.0\n7.309103 0.000000 0.000000\n0.000000 7.918294 0.000000\n0.000000 0.899663 11.622580\nRb Lu O\n12 4 12\ndirect\n0.328169 0.358739 0.078011 Rb\n0.621956 0.936206 0.154765 Rb\n0.804488 0.373845 0.192431 Rb\n0.304488 0.626155 0.307569 Rb\n0.121956 0.063794 0.345235 Rb\n0.828169 0.641261 0.421989 Rb\n0.171831 0.358739 0.578011 Rb\n0.878044 0.936206 0.654765 Rb\n0.695512 0.373845 0.692431 Rb\n0.195512 0.626155 0.807569 Rb\n0.378044 0.063794 0.845235 Rb\n0.671831 0.641261 0.921989 Rb\n0.087241 0.840498 0.066091 Lu\n0.587241 0.159502 0.433909 Lu\n0.412759 0.840498 0.566091 Lu\n0.912759 0.159502 0.933909 Lu\n0.349105 0.748642 0.041563 O\n0.048328 0.103434 0.094613 O\n0.941724 0.693351 0.186812 O\n0.441724 0.306649 0.313188 O\n0.548328 0.896566 0.405387 O\n0.849105 0.251358 0.458437 O\n0.150895 0.748642 0.541563 O\n0.451672 0.103434 0.594613 O\n0.558276 0.693351 0.686812 O\n0.058276 0.306649 0.813188 O\n0.951672 0.896566 0.905387 O\n0.650895 0.251358 0.958437 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Lu",
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],
"chemical_system": "Lu-O-Rb",
"density": 4.733478654137978,
"density_atomic": 0.04162553059309193,
"volume": 672.6640982360669,
"volume_molar": 14.46742101348594,
"formula_full": "Rb12 Lu4 O12",
"formula_reduced": "Rb3LuO3",
"formula_anonymous": "AB3C3",
"energy": -152.65664278,
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"updated_at": "2021-11-28T01:35:43.435000Z",
"spacegroup": 14
},
{
"id": "mp-773721",
"created_at": "2022-09-04T14:42:18.550316Z",
"structure_string": "Mn4 Cu2 P6 O24\n1.0\n7.417527 -4.266712 0.000000\n7.417527 4.266712 0.000000\n4.963228 0.000000 6.970717\nMn Cu P O\n4 2 6 24\ndirect\n0.142439 0.142439 0.142439 Mn\n0.357561 0.357561 0.357561 Mn\n0.642439 0.642439 0.642439 Mn\n0.857561 0.857561 0.857561 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.039072 0.460928 0.750000 P\n0.460928 0.750000 0.039072 P\n0.750000 0.039072 0.460928 P\n0.250000 0.960928 0.539072 P\n0.539072 0.250000 0.960928 P\n0.960928 0.539072 0.250000 P\n0.121264 0.510481 0.302330 O\n0.302330 0.121264 0.510481 O\n0.054656 0.263449 0.918004 O\n0.510481 0.302330 0.121264 O\n0.010481 0.621264 0.802330 O\n0.236551 0.445344 0.581996 O\n0.263449 0.918004 0.054656 O\n0.445344 0.581996 0.236551 O\n0.197670 0.989519 0.378736 O\n0.581996 0.236551 0.445344 O\n0.081996 0.945344 0.736551 O\n0.378736 0.197670 0.989519 O\n0.621264 0.802330 0.010481 O\n0.918004 0.054656 0.263449 O\n0.418004 0.763449 0.554656 O\n0.802330 0.010481 0.621264 O\n0.554656 0.418004 0.763449 O\n0.736551 0.081996 0.945344 O\n0.763449 0.554656 0.418004 O\n0.989519 0.378736 0.197670 O\n0.489519 0.697670 0.878736 O\n0.945344 0.736551 0.081996 O\n0.697670 0.878736 0.489519 O\n0.878736 0.489519 0.697670 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P",
"density": 3.4498746699170177,
"density_atomic": 0.08159106247987105,
"volume": 441.2247972488579,
"volume_molar": 7.380882877319675,
"formula_full": "Mn4 Cu2 P6 O24",
"formula_reduced": "Mn2Cu(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -275.28122144,
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"updated_at": "2021-11-28T01:35:33.992000Z",
"spacegroup": 167
},
{
"id": "mp-754284",
"created_at": "2022-09-04T14:42:18.554127Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n-0.044380 -0.072946 5.740875\n2.408240 4.601070 2.870713\n-8.093125 2.195722 -2.679448\nLi Al Ni O\n4 4 4 12\ndirect\n0.942537 0.129308 0.374449 Li\n0.442711 0.629054 0.874412 Li\n0.557464 0.370693 0.125551 Li\n0.057290 0.870946 0.625588 Li\n0.628243 0.787839 0.374982 Al\n0.128137 0.287738 0.874921 Al\n0.871758 0.712161 0.125018 Al\n0.371864 0.212262 0.625079 Al\n0.788059 0.963997 0.873082 Ni\n0.711934 0.536007 0.626917 Ni\n0.287973 0.463885 0.372954 Ni\n0.212029 0.036110 0.127044 Ni\n0.938495 0.786168 0.361922 O\n0.438881 0.285960 0.861971 O\n0.561504 0.713833 0.138078 O\n0.061120 0.214040 0.638030 O\n0.327499 0.099001 0.383085 O\n0.827304 0.598652 0.883176 O\n0.172500 0.401000 0.116915 O\n0.672696 0.901347 0.616825 O\n0.631609 0.485897 0.380754 O\n0.131072 0.986456 0.880837 O\n0.868392 0.014102 0.119246 O\n0.368928 0.513546 0.619163 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"volume": 246.18083254775937,
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"formula_full": "Li4 Al4 Ni4 O12",
"formula_reduced": "LiAlNiO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
},
{
"id": "mp-1102161",
"created_at": "2022-09-04T14:42:18.557661Z",
"structure_string": "Nd3 Mn4 Sn4\n1.0\n4.619486 0.000000 0.000000\n0.000000 7.412654 0.000000\n-2.309743 -3.706327 7.563799\nNd Mn Sn\n3 4 4\ndirect\n0.000000 0.500000 0.000000 Nd\n0.872349 0.872349 0.744699 Nd\n0.127651 0.127651 0.255301 Nd\n0.672081 0.858456 0.344163 Mn\n0.672081 0.485707 0.344163 Mn\n0.327919 0.514293 0.655837 Mn\n0.327919 0.141544 0.655837 Mn\n0.783897 0.283897 0.567794 Sn\n0.216103 0.716103 0.432206 Sn\n0.500000 0.198944 0.000000 Sn\n0.500000 0.801056 0.000000 Sn\n",
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],
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"density": 7.22750240017994,
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"volume": 259.0045322339575,
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"formula_full": "Nd3 Mn4 Sn4",
"formula_reduced": "Nd3(MnSn)4",
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"energy": -70.17966858,
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"updated_at": "2021-11-28T01:35:46.940000Z",
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{
"id": "mp-30284",
"created_at": "2022-09-04T14:42:18.560938Z",
"structure_string": "Hg2 As2 O6\n1.0\n2.479360 -4.294377 0.000000\n2.479360 4.294377 0.000000\n0.000000 0.000000 7.776211\nHg As O\n2 2 6\ndirect\n0.000000 0.000000 0.832510 Hg\n0.000000 0.000000 0.167490 Hg\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.380228 0.000000 0.634760 O\n0.000000 0.380228 0.634760 O\n0.619772 0.619772 0.634760 O\n0.000000 0.619772 0.365240 O\n0.380228 0.380228 0.365240 O\n0.619772 0.000000 0.365240 O\n",
"nsites": 10,
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],
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"volume": 165.5914047645812,
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"formula_full": "Hg2 As2 O6",
"formula_reduced": "HgAsO3",
"formula_anonymous": "ABC3",
"energy": -53.26915276999999,
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"spacegroup": 162
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{
"id": "mp-1186452",
"created_at": "2022-09-04T14:42:18.562888Z",
"structure_string": "Pm2 Cu1 Au1\n1.0\n0.000000 3.641357 3.641357\n3.641357 0.000000 3.641357\n3.641357 3.641357 0.000000\nPm Cu Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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],
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"density": 9.466655271296014,
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"volume": 96.56500646544387,
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"formula_full": "Pm2 Cu1 Au1",
"formula_reduced": "Pm2CuAu",
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"energy": -18.7372865,
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"spacegroup": 225
},
{
"id": "mp-1177278",
"created_at": "2022-09-04T14:42:18.566490Z",
"structure_string": "Li4 Ti2 Mn3 Sb3 O16\n1.0\n3.102462 5.393934 0.000000\n-3.102462 5.393934 0.000000\n0.000000 0.194921 9.765446\nLi Ti Mn Sb O\n4 2 3 3 16\ndirect\n0.669591 0.669591 0.105609 Li\n0.987971 0.987971 0.013462 Li\n0.996559 0.996559 0.499512 Li\n0.323771 0.323771 0.600010 Li\n0.679977 0.679977 0.499715 Ti\n0.356760 0.356760 0.022440 Ti\n0.826231 0.826231 0.786804 Mn\n0.176441 0.664526 0.289671 Mn\n0.664526 0.176441 0.289671 Mn\n0.334403 0.826339 0.783950 Sb\n0.826339 0.334403 0.783950 Sb\n0.176658 0.176658 0.283984 Sb\n0.345457 0.851729 0.408069 O\n0.510249 0.510249 0.660603 O\n0.659693 0.659693 0.895909 O\n0.996328 0.996328 0.685603 O\n0.013350 0.013350 0.197233 O\n0.851729 0.345457 0.408069 O\n0.515590 0.948831 0.658299 O\n0.948831 0.515590 0.658299 O\n0.152400 0.152400 0.895716 O\n0.828550 0.828550 0.418178 O\n0.045223 0.468507 0.149932 O\n0.468507 0.045223 0.149932 O\n0.326550 0.326550 0.398855 O\n0.166848 0.666663 0.905496 O\n0.483368 0.483368 0.137694 O\n0.666663 0.166848 0.905496 O\n",
"nsites": 28,
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"Sb",
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],
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"volume": 326.83922908730807,
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"formula_full": "Li4 Ti2 Mn3 Sb3 O16",
"formula_reduced": "Li4Ti2Mn3Sb3O16",
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"energy": -207.67197615,
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{
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"elements": [
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"chemical_system": "F-Fe-O",
"density": 4.417146603117996,
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},
{
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"created_at": "2022-09-04T14:42:18.579240Z",
"structure_string": "La2 Mg12 Mn2\n1.0\n5.116115 0.000000 0.000000\n0.000000 6.630304 0.000000\n0.000000 0.000000 11.516028\nLa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.174866 La\n0.500000 0.000000 0.674866 La\n0.000000 0.761011 0.077492 Mg\n0.000000 0.238989 0.077492 Mg\n0.000000 0.000000 0.333321 Mg\n0.500000 0.261231 0.419080 Mg\n0.500000 0.738769 0.419080 Mg\n0.500000 0.000000 0.162548 Mg\n0.000000 0.261011 0.577492 Mg\n0.000000 0.738989 0.577492 Mg\n0.000000 0.500000 0.833321 Mg\n0.500000 0.761231 0.919080 Mg\n0.500000 0.238769 0.919080 Mg\n0.500000 0.500000 0.662548 Mg\n0.000000 0.500000 0.336122 Mn\n0.000000 0.000000 0.836122 Mn\n",
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],
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"formula_full": "La2 Mg12 Mn2",
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"spacegroup": 38
},
{
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"created_at": "2022-09-04T14:42:19.986183Z",
"structure_string": "Tm4 In2 Cu4\n1.0\n7.566914 0.000000 0.000000\n0.000000 7.566914 0.000000\n0.000000 0.000000 3.574062\nTm In Cu\n4 2 4\ndirect\n0.671577 0.171577 0.500000 Tm\n0.328423 0.828423 0.500000 Tm\n0.171577 0.328423 0.500000 Tm\n0.828423 0.671577 0.500000 Tm\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.121430 0.621430 0.000000 Cu\n0.878570 0.378570 0.000000 Cu\n0.621430 0.878570 0.000000 Cu\n0.378570 0.121430 0.000000 Cu\n",
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"elements": [
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"volume": 204.64431207328124,
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"formula_full": "Tm4 In2 Cu4",
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"formula_anonymous": "AB2C2",
"energy": -43.75205448,
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"updated_at": "2021-11-28T01:35:43.231000Z",
"spacegroup": 127
}
]
}