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{
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{
"id": "mp-1026879",
"created_at": "2022-09-04T14:42:57.326325Z",
"structure_string": "Rb1 Mg14 Cu1\n1.0\n6.525158 0.081060 0.000000\n-3.192379 5.529362 0.000000\n0.000000 0.000000 10.643955\nRb Mg Cu\n1 14 1\ndirect\n0.164560 0.832280 0.125000 Rb\n0.161961 0.330980 0.625000 Mg\n0.166249 0.833124 0.625000 Mg\n0.659912 0.339406 0.125000 Mg\n0.664433 0.329089 0.625000 Mg\n0.659912 0.820505 0.125000 Mg\n0.664433 0.835342 0.625000 Mg\n0.339256 0.178808 0.387881 Mg\n0.339256 0.178808 0.862119 Mg\n0.339256 0.660449 0.387881 Mg\n0.339256 0.660449 0.862119 Mg\n0.843740 0.171870 0.360755 Mg\n0.843740 0.171870 0.889245 Mg\n0.823787 0.661894 0.392875 Mg\n0.823787 0.661894 0.857125 Mg\n0.166465 0.333232 0.125000 Cu\n",
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{
"id": "mp-510188",
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"structure_string": "Hf12 Ga12\n1.0\n5.677723 0.000000 0.000000\n0.000000 8.553300 0.000000\n0.000000 0.000000 9.211140\nHf Ga\n12 12\ndirect\n0.000000 0.750000 0.111230 Hf\n0.500000 0.250000 0.888770 Hf\n0.000000 0.250000 0.888770 Hf\n0.500000 0.750000 0.111230 Hf\n0.750000 0.473401 0.617376 Hf\n0.250000 0.526599 0.382624 Hf\n0.750000 0.973401 0.382624 Hf\n0.250000 0.026599 0.617376 Hf\n0.750000 0.363478 0.192309 Hf\n0.250000 0.636522 0.807691 Hf\n0.750000 0.863478 0.807691 Hf\n0.250000 0.136522 0.192309 Hf\n0.000000 0.750000 0.565446 Ga\n0.500000 0.250000 0.434554 Ga\n0.000000 0.250000 0.434554 Ga\n0.500000 0.750000 0.565446 Ga\n0.750000 0.048058 0.085794 Ga\n0.250000 0.951942 0.914206 Ga\n0.750000 0.548058 0.914206 Ga\n0.250000 0.451942 0.085794 Ga\n0.750000 0.132078 0.650993 Ga\n0.250000 0.867922 0.349007 Ga\n0.750000 0.632078 0.349007 Ga\n0.250000 0.367922 0.650993 Ga\n",
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"formula_full": "Hf12 Ga12",
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"updated_at": "2021-11-28T01:36:01.214000Z",
"spacegroup": 57
},
{
"id": "mp-1194026",
"created_at": "2022-09-04T14:42:57.349201Z",
"structure_string": "Ir2 S4 Cl6 O14\n1.0\n-0.388540 0.000000 -8.489602\n0.000000 -10.274576 0.000000\n-12.748530 0.000000 -0.449834\nIr S Cl O\n2 4 6 14\ndirect\n0.791700 0.750000 0.898672 Ir\n0.208300 0.250000 0.101328 Ir\n0.551914 0.750000 0.648368 S\n0.448086 0.250000 0.351632 S\n0.117386 0.750000 0.882391 S\n0.882614 0.250000 0.117609 S\n0.551638 0.750000 0.982589 Cl\n0.448362 0.250000 0.017411 Cl\n0.774201 0.535593 0.866528 Cl\n0.225799 0.035593 0.133472 Cl\n0.225799 0.464407 0.133472 Cl\n0.774201 0.964407 0.866528 Cl\n0.993304 0.750000 0.798091 O\n0.006696 0.250000 0.201909 O\n0.975422 0.750000 0.979543 O\n0.024578 0.250000 0.020457 O\n0.664879 0.750000 0.558608 O\n0.335121 0.250000 0.441392 O\n0.496021 0.628952 0.694126 O\n0.503979 0.128952 0.305874 O\n0.503979 0.371048 0.305874 O\n0.496021 0.871048 0.694126 O\n0.202157 0.629452 0.884689 O\n0.797843 0.129452 0.115311 O\n0.797843 0.370548 0.115311 O\n0.202157 0.870548 0.884689 O\n",
"nsites": 26,
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],
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"density_atomic": 0.023418760169370077,
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"formula_full": "Ir2 S4 Cl6 O14",
"formula_reduced": "IrS2Cl3O7",
"formula_anonymous": "AB2C3D7",
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},
{
"id": "mp-850213",
"created_at": "2022-09-04T14:42:57.352657Z",
"structure_string": "Yb8 Br12 O2\n1.0\n4.733997 -8.199524 0.000000\n4.733997 8.199524 0.000000\n0.000000 0.000000 7.186689\nYb Br O\n8 12 2\ndirect\n0.203565 0.796435 0.002857 Yb\n0.333333 0.666667 0.409930 Yb\n0.203565 0.407129 0.002857 Yb\n0.592871 0.796435 0.002857 Yb\n0.407129 0.203565 0.502857 Yb\n0.666667 0.333333 0.909930 Yb\n0.796435 0.592871 0.502857 Yb\n0.796435 0.203565 0.502857 Yb\n0.137870 0.862130 0.384348 Br\n0.070645 0.535322 0.705707 Br\n0.137870 0.275739 0.384348 Br\n0.464678 0.929355 0.705707 Br\n0.464678 0.535322 0.705707 Br\n0.275739 0.137870 0.884348 Br\n0.724261 0.862130 0.384348 Br\n0.535322 0.464678 0.205707 Br\n0.862130 0.724261 0.884348 Br\n0.535322 0.070645 0.205707 Br\n0.929355 0.464678 0.205707 Br\n0.862130 0.137870 0.884348 Br\n0.333333 0.666667 0.100648 O\n0.666667 0.333333 0.600648 O\n",
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"elements": [
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"density": 7.069158914625808,
"density_atomic": 0.03943185553009327,
"volume": 557.9245436018152,
"volume_molar": 15.272273341040403,
"formula_full": "Yb8 Br12 O2",
"formula_reduced": "Yb4Br6O",
"formula_anonymous": "AB4C6",
"energy": -100.50490589,
"energy_per_atom": -4.568404813181818,
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"updated_at": "2021-11-28T01:35:55.569000Z",
"spacegroup": 186
},
{
"id": "mp-570340",
"created_at": "2022-09-04T14:42:57.488252Z",
"structure_string": "Ag2 Au2 Cl8\n1.0\n2.194484 6.615588 0.000000\n-2.194484 6.615588 0.000000\n0.000000 5.943747 11.793925\nAg Au Cl\n2 2 8\ndirect\n0.508258 0.491742 0.750000 Ag\n0.491742 0.508258 0.250000 Ag\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.053405 0.168080 0.094759 Cl\n0.831920 0.946595 0.405241 Cl\n0.435932 0.811536 0.353543 Cl\n0.188464 0.564068 0.146457 Cl\n0.564068 0.188464 0.646457 Cl\n0.946595 0.831920 0.905241 Cl\n0.168080 0.053405 0.594759 Cl\n0.811536 0.435932 0.853543 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.331657030232633,
"density_atomic": 0.03504225286687683,
"volume": 342.4437362970696,
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"formula_full": "Ag2 Au2 Cl8",
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"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "mp-1042100",
"created_at": "2022-09-04T14:42:57.567549Z",
"structure_string": "W2 S4\n1.0\n-2.695469 2.695469 4.975960\n2.695469 -2.695469 4.975960\n2.695469 2.695469 -4.975960\nW S\n2 4\ndirect\n0.750000 0.250000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.875000 0.875395 0.500395 S\n0.124605 0.625000 0.999605 S\n0.375000 0.374605 0.499605 S\n0.625395 0.125000 0.000395 S\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.694723998552027,
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"volume": 144.61240701024295,
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"spacegroup": 122
},
{
"id": "mp-862937",
"created_at": "2022-09-04T14:42:57.604119Z",
"structure_string": "Pm1 Mg1 Zn2\n1.0\n0.000000 3.483959 3.483959\n3.483959 0.000000 3.483959\n3.483959 3.483959 0.000000\nPm Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n",
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{
"id": "mp-686653",
"created_at": "2022-09-04T14:42:57.624870Z",
"structure_string": "K1 Mg4 Al9 Si9 O36\n1.0\n9.506902 0.000000 0.000000\n0.003309 9.858651 0.000000\n0.002100 4.892057 8.591679\nK Mg Al Si O\n1 4 9 9 36\ndirect\n0.835392 0.996372 0.009132 K\n0.750916 0.666761 0.667980 Mg\n0.249659 0.666554 0.668003 Mg\n0.751557 0.334866 0.322331 Mg\n0.249547 0.334630 0.323177 Mg\n0.749959 0.497480 0.001917 Al\n0.748352 0.001230 0.496509 Al\n0.249518 0.501932 0.496861 Al\n0.750920 0.501770 0.496650 Al\n0.252214 0.000968 0.497816 Al\n0.000405 0.630450 0.106879 Al\n0.000578 0.116106 0.262868 Al\n0.250688 0.497203 0.002196 Al\n0.500144 0.257669 0.108495 Al\n0.500150 0.732524 0.895069 Si\n0.999327 0.896627 0.729794 Si\n0.999332 0.378564 0.886437 Si\n0.500465 0.373180 0.731585 Si\n0.500469 0.884159 0.378990 Si\n0.999889 0.268831 0.621743 Si\n0.998838 0.735662 0.378568 Si\n0.500350 0.102871 0.632884 Si\n0.500138 0.624329 0.265168 Si\n0.993551 0.789596 0.915009 O\n0.501965 0.922396 0.780066 O\n0.358206 0.656268 0.863128 O\n0.641947 0.656182 0.863247 O\n0.141573 0.487145 0.857222 O\n0.858348 0.489350 0.855728 O\n0.858322 0.866294 0.650232 O\n0.141604 0.866122 0.651870 O\n0.503440 0.302670 0.914170 O\n0.996076 0.306054 0.766688 O\n0.359561 0.854775 0.489912 O\n0.640737 0.854180 0.490642 O\n0.359585 0.483714 0.649571 O\n0.640686 0.483857 0.648880 O\n0.140123 0.651463 0.489399 O\n0.859573 0.649811 0.492305 O\n0.501944 0.229262 0.692947 O\n0.993336 0.920274 0.309711 O\n0.996116 0.080167 0.693583 O\n0.501934 0.763627 0.309458 O\n0.143225 0.344757 0.518306 O\n0.856916 0.344942 0.517324 O\n0.358293 0.517817 0.343541 O\n0.641994 0.517791 0.343449 O\n0.359734 0.130932 0.527116 O\n0.641066 0.130538 0.527296 O\n0.992966 0.701272 0.236333 O\n0.501921 0.698888 0.075985 O\n0.850716 0.142563 0.350238 O\n0.149577 0.141889 0.351154 O\n0.148466 0.515928 0.137381 O\n0.851440 0.516609 0.137119 O\n0.354674 0.347215 0.137580 O\n0.646269 0.346866 0.137031 O\n0.503651 0.057627 0.236414 O\n0.993359 0.230417 0.058914 O\n",
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"formula_full": "K1 Mg4 Al9 Si9 O36",
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{
"id": "mp-1226667",
"created_at": "2022-09-04T14:42:57.630710Z",
"structure_string": "Ce1 Al1 Cu2 Ni2\n1.0\n2.588444 -4.455682 0.000000\n2.588444 4.455682 0.000000\n0.000000 0.000000 3.969459\nCe Al Cu Ni\n1 1 2 2\ndirect\n0.002335 0.997665 0.000000 Ce\n0.671840 0.328160 0.000000 Al\n0.332157 0.667843 0.000000 Cu\n0.497013 0.502987 0.500000 Cu\n0.998585 0.503010 0.500000 Ni\n0.496990 0.001415 0.500000 Ni\n",
"nsites": 6,
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{
"id": "mp-1190132",
"created_at": "2022-09-04T14:42:57.345147Z",
"structure_string": "Li4 Ti6 O14\n1.0\n3.759757 0.000000 0.000000\n0.000000 7.648847 0.000000\n0.000000 1.200849 9.343455\nLi Ti O\n4 6 14\ndirect\n0.250000 0.401226 0.827427 Li\n0.750000 0.598774 0.172573 Li\n0.250000 0.573854 0.403998 Li\n0.750000 0.426146 0.596002 Li\n0.250000 0.836239 0.968445 Ti\n0.750000 0.163761 0.031555 Ti\n0.250000 0.736226 0.658634 Ti\n0.750000 0.263774 0.341366 Ti\n0.250000 0.948561 0.279210 Ti\n0.750000 0.051439 0.720790 Ti\n0.250000 0.744610 0.164856 O\n0.750000 0.255390 0.835144 O\n0.250000 0.822761 0.449830 O\n0.750000 0.177239 0.550170 O\n0.250000 0.512210 0.624340 O\n0.750000 0.487790 0.375660 O\n0.250000 0.648125 0.872740 O\n0.750000 0.351875 0.127260 O\n0.250000 0.991513 0.756379 O\n0.750000 0.008487 0.243621 O\n0.250000 0.195944 0.335416 O\n0.750000 0.804056 0.664584 O\n0.250000 0.094980 0.047855 O\n0.750000 0.905020 0.952145 O\n",
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{
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"structure_string": "Mn9 B18 H72\n1.0\n5.139985 -8.902715 0.000000\n5.139985 8.902715 0.000000\n0.000000 0.000000 10.977858\nMn B H\n9 18 72\ndirect\n0.445414 0.019895 0.877841 Mn\n0.980105 0.425519 0.211174 Mn\n0.574481 0.554586 0.544508 Mn\n0.574481 0.019895 0.455492 Mn\n0.445414 0.425519 0.122159 Mn\n0.980105 0.554586 0.788826 Mn\n0.100108 0.899892 0.333333 Mn\n0.100108 0.200216 0.666667 Mn\n0.799784 0.899892 0.000000 Mn\n0.621026 0.982153 0.002217 B\n0.017847 0.638874 0.335550 B\n0.361126 0.378974 0.668884 B\n0.361126 0.982153 0.331116 B\n0.621026 0.638874 0.997783 B\n0.017847 0.378974 0.664450 B\n0.197974 0.802026 0.833333 B\n0.197974 0.395948 0.166667 B\n0.604052 0.802026 0.500000 B\n0.438724 0.219362 0.000000 B\n0.780638 0.219362 0.333333 B\n0.780638 0.561276 0.666667 B\n0.531930 0.063860 0.666667 B\n0.936140 0.468070 0.000000 B\n0.531930 0.468070 0.333333 B\n0.966372 0.932744 0.166667 B\n0.067256 0.033628 0.500000 B\n0.966372 0.033628 0.833333 B\n0.755857 0.073427 0.992002 H\n0.926573 0.682431 0.325335 H\n0.317569 0.244143 0.658669 H\n0.317569 0.073427 0.341331 H\n0.755857 0.682431 0.007998 H\n0.926573 0.244143 0.674665 H\n0.592396 0.886768 0.080006 H\n0.113232 0.705627 0.413339 H\n0.294373 0.407604 0.746672 H\n0.294373 0.886768 0.253328 H\n0.592396 0.705627 0.919994 H\n0.113232 0.407604 0.586661 H\n0.574167 0.919647 0.902796 H\n0.080353 0.654520 0.236130 H\n0.345480 0.425833 0.569463 H\n0.345480 0.919647 0.430537 H\n0.574167 0.654520 0.097204 H\n0.080353 0.425833 0.763870 H\n0.566152 0.057683 0.035613 H\n0.942317 0.508469 0.368946 H\n0.491531 0.433848 0.702279 H\n0.491531 0.057683 0.297721 H\n0.566152 0.508469 0.964387 H\n0.942317 0.433848 0.631054 H\n0.238135 0.925089 0.786155 H\n0.074911 0.313047 0.119488 H\n0.686953 0.761865 0.452822 H\n0.686953 0.925089 0.547178 H\n0.238135 0.313047 0.213845 H\n0.074911 0.761865 0.880512 H\n0.282142 0.804073 0.915175 H\n0.195927 0.478069 0.248508 H\n0.521931 0.717858 0.581841 H\n0.521931 0.804073 0.418159 H\n0.282142 0.478069 0.084825 H\n0.195927 0.717858 0.751492 H\n0.524595 0.283172 0.086890 H\n0.716828 0.241422 0.420224 H\n0.758578 0.475405 0.753557 H\n0.758578 0.283172 0.246443 H\n0.524595 0.241422 0.913110 H\n0.716828 0.475405 0.579776 H\n0.358559 0.086384 0.028300 H\n0.913616 0.272175 0.361634 H\n0.727825 0.641441 0.694967 H\n0.727825 0.086384 0.305033 H\n0.358559 0.272175 0.971700 H\n0.913616 0.641441 0.638366 H\n0.655077 0.145439 0.619373 H\n0.854561 0.509638 0.952707 H\n0.490362 0.344923 0.286040 H\n0.490362 0.145439 0.713960 H\n0.655077 0.509638 0.380627 H\n0.854561 0.344923 0.047293 H\n0.548274 0.980699 0.737539 H\n0.019301 0.567576 0.070872 H\n0.432424 0.451726 0.404206 H\n0.432424 0.980699 0.595794 H\n0.548274 0.567576 0.262461 H\n0.019301 0.451726 0.929128 H\n0.913881 0.016359 0.150694 H\n0.983641 0.897522 0.484027 H\n0.102478 0.086119 0.817360 H\n0.102478 0.016359 0.182640 H\n0.913881 0.897522 0.849306 H\n0.983641 0.086119 0.515973 H\n0.954072 0.852210 0.079663 H\n0.147790 0.101861 0.412996 H\n0.898139 0.045928 0.746330 H\n0.898139 0.852210 0.253670 H\n0.954072 0.101861 0.920337 H\n0.147790 0.045928 0.587004 H\n",
"nsites": 99,
"nelements": 3,
"elements": [
"Mn",
"B",
"H"
],
"chemical_system": "B-H-Mn",
"density": 1.258783371871551,
"density_atomic": 0.09853789213223703,
"volume": 1004.6896463661191,
"volume_molar": 6.111497444981204,
"formula_full": "Mn9 B18 H72",
"formula_reduced": "Mn(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -460.9621185,
"energy_per_atom": -4.656183015151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.07411850000005,
"band_gap": 1.827,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 44.9966159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.335000Z",
"spacegroup": 151
},
{
"id": "mp-707311",
"created_at": "2022-09-04T14:42:57.355398Z",
"structure_string": "Zn6 P6 H18 O30\n1.0\n6.510114 0.000000 0.000000\n1.123378 7.708679 0.000000\n1.735698 3.111007 11.835022\nZn P H O\n6 6 18 30\ndirect\n0.025406 0.062489 0.799949 Zn\n0.139033 0.670515 0.449524 Zn\n0.352052 0.885450 0.590776 Zn\n0.647948 0.114550 0.409224 Zn\n0.860967 0.329485 0.550476 Zn\n0.974594 0.937511 0.200051 Zn\n0.145551 0.130931 0.365368 P\n0.351658 0.290948 0.612200 P\n0.330665 0.690092 0.865037 P\n0.669335 0.309908 0.134963 P\n0.648342 0.709052 0.387800 P\n0.854449 0.869069 0.634632 P\n0.990764 0.214827 0.974055 H\n0.165658 0.510584 0.279998 H\n0.356740 0.051309 0.103856 H\n0.293952 0.289257 0.196603 H\n0.261798 0.989125 0.014278 H\n0.163078 0.312925 0.880639 H\n0.318522 0.662319 0.252582 H\n0.348747 0.423403 0.996119 H\n0.636921 0.498421 0.290937 H\n0.363079 0.501579 0.709063 H\n0.651253 0.576597 0.003881 H\n0.681478 0.337681 0.747418 H\n0.836922 0.687075 0.119361 H\n0.738202 0.010875 0.985722 H\n0.706048 0.710743 0.803397 H\n0.643260 0.948691 0.896144 H\n0.834342 0.489416 0.720002 H\n0.009236 0.785173 0.025945 H\n0.176133 0.301580 0.261668 O\n0.061898 0.815126 0.567962 O\n0.092175 0.203425 0.906892 O\n0.176585 0.635387 0.285239 O\n0.166901 0.408875 0.552436 O\n0.131478 0.967402 0.320599 O\n0.328102 0.095112 0.438053 O\n0.282954 0.955082 0.094923 O\n0.289296 0.100808 0.672946 O\n0.456730 0.287630 0.099914 O\n0.157061 0.830483 0.896512 O\n0.264105 0.498083 0.932906 O\n0.390309 0.367946 0.714540 O\n0.349578 0.690966 0.739018 O\n0.443675 0.711574 0.466971 O\n0.556325 0.288426 0.533029 O\n0.650422 0.309034 0.260982 O\n0.609691 0.632054 0.285460 O\n0.735895 0.501917 0.067094 O\n0.842939 0.169517 0.103488 O\n0.543270 0.712370 0.900086 O\n0.710704 0.899192 0.327054 O\n0.717046 0.044918 0.905077 O\n0.671898 0.904888 0.561947 O\n0.868522 0.032598 0.679401 O\n0.833099 0.591125 0.447564 O\n0.823415 0.364613 0.714761 O\n0.907825 0.796575 0.093108 O\n0.938102 0.184874 0.432038 O\n0.823867 0.698420 0.738332 O\n",
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"elements": [
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],
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"formula_full": "Zn6 P6 H18 O30",
"formula_reduced": "ZnPH3O5",
"formula_anonymous": "ABC3D5",
"energy": -363.77600226,
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"updated_at": "2021-11-28T01:36:00.717000Z",
"spacegroup": 2
}
]
}