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{
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{
"id": "mp-1194818",
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"structure_string": "As4 H16 C4 N4 F32\n1.0\n7.818410 0.000000 0.000000\n-0.167597 9.039909 0.000000\n-0.489201 -1.148059 9.658551\nAs H C N F\n4 16 4 4 32\ndirect\n0.255816 0.370428 0.598732 As\n0.744184 0.629572 0.401268 As\n0.229211 0.928103 0.238820 As\n0.770789 0.071897 0.761180 As\n0.734187 0.029368 0.174244 H\n0.265813 0.970632 0.825756 H\n0.748194 0.243065 0.435070 H\n0.251806 0.756935 0.564930 H\n0.856881 0.082142 0.411119 H\n0.143119 0.917858 0.588881 H\n0.641329 0.076139 0.413272 H\n0.358671 0.923861 0.586728 H\n0.103727 0.327741 0.028626 H\n0.896273 0.672259 0.971374 H\n0.343918 0.487953 0.250901 H\n0.656082 0.512047 0.749099 H\n0.240242 0.322349 0.255262 H\n0.759758 0.677651 0.744738 H\n0.128232 0.481117 0.260147 H\n0.871768 0.518883 0.739853 H\n0.732698 0.141249 0.231601 C\n0.267302 0.858751 0.768399 C\n0.212351 0.403617 0.064443 C\n0.787649 0.596383 0.935557 C\n0.745722 0.134985 0.384083 N\n0.254278 0.865015 0.615917 N\n0.232596 0.425695 0.218998 N\n0.767404 0.574305 0.781002 N\n0.867730 0.226123 0.201087 F\n0.132270 0.773877 0.798913 F\n0.586029 0.210652 0.202426 F\n0.413971 0.789348 0.797574 F\n0.360385 0.348301 0.016887 F\n0.639615 0.651699 0.983113 F\n0.188438 0.540169 0.022196 F\n0.811562 0.459831 0.977804 F\n0.098671 0.429807 0.718243 F\n0.901329 0.570193 0.281757 F\n0.092127 0.296409 0.476073 F\n0.907873 0.703591 0.523927 F\n0.410254 0.316586 0.476766 F\n0.589746 0.683414 0.523234 F\n0.420217 0.450163 0.718858 F\n0.579783 0.549837 0.281142 F\n0.271381 0.198968 0.667305 F\n0.728619 0.801032 0.332695 F\n0.238785 0.544613 0.528383 F\n0.761215 0.455387 0.471617 F\n0.383518 0.886689 0.116270 F\n0.616482 0.113311 0.883730 F\n0.394096 0.991802 0.367818 F\n0.605904 0.008198 0.632182 F\n0.075284 0.974173 0.366583 F\n0.924716 0.025827 0.633417 F\n0.060698 0.867860 0.116887 F\n0.939302 0.132140 0.883113 F\n0.214953 0.112576 0.192002 F\n0.785047 0.887424 0.807998 F\n0.243059 0.748809 0.294540 F\n0.756941 0.251191 0.705460 F\n",
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"updated_at": "2021-11-28T01:34:27.453000Z",
"spacegroup": 2
},
{
"id": "mp-1236701",
"created_at": "2022-09-04T14:41:53.527238Z",
"structure_string": "Li1 Fe8 O8 F8\n1.0\n9.527654 -0.003362 0.006887\n0.000452 9.674506 0.016696\n0.002218 0.005416 3.085731\nLi Fe O F\n1 8 8 8\ndirect\n0.764954 0.506669 0.072651 Li\n0.020059 0.998535 0.004822 Fe\n0.018725 0.497496 0.994550 Fe\n0.225912 0.249121 0.500793 Fe\n0.222579 0.747309 0.501083 Fe\n0.506259 0.497966 0.995353 Fe\n0.496792 0.000470 0.007279 Fe\n0.759552 0.262117 0.513708 Fe\n0.747824 0.736278 0.519228 Fe\n0.108696 0.408425 0.497795 O\n0.097026 0.905859 0.504656 O\n0.147379 0.154635 0.002527 O\n0.150434 0.656169 0.002470 O\n0.606927 0.411834 0.496737 O\n0.641383 0.658387 0.015704 O\n0.854552 0.336659 0.011581 O\n0.886167 0.586577 0.520034 O\n0.354109 0.347020 0.998776 F\n0.349435 0.842204 0.001311 F\n0.396096 0.109305 0.504793 F\n0.395972 0.592614 0.500108 F\n0.609388 0.904058 0.509863 F\n0.651746 0.154652 0.009759 F\n0.845990 0.848692 0.014134 F\n0.892045 0.086946 0.508617 F\n",
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"O",
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"formula_full": "Li1 Fe8 O8 F8",
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{
"id": "mp-18157",
"created_at": "2022-09-04T14:41:22.827504Z",
"structure_string": "Si4 P8 O28\n1.0\n12.193570 0.000000 0.000000\n0.000000 4.805481 0.000000\n0.000000 4.653177 7.766449\nSi P O\n4 8 28\ndirect\n0.352027 0.619538 0.154091 Si\n0.852027 0.380462 0.345909 Si\n0.647973 0.380462 0.845909 Si\n0.147973 0.619538 0.654091 Si\n0.199396 0.220400 0.052155 P\n0.699396 0.779600 0.447845 P\n0.800604 0.779600 0.947845 P\n0.300604 0.220400 0.552155 P\n0.018987 0.902472 0.303300 P\n0.518987 0.097528 0.196700 P\n0.981013 0.097528 0.696700 P\n0.481013 0.902472 0.803300 P\n0.264864 0.322793 0.159379 O\n0.764864 0.677207 0.340621 O\n0.735136 0.677207 0.840621 O\n0.235136 0.322793 0.659379 O\n0.240325 0.902985 0.072140 O\n0.740325 0.097015 0.427860 O\n0.759675 0.097015 0.927860 O\n0.259675 0.902985 0.572140 O\n0.187954 0.495935 0.867101 O\n0.687954 0.504065 0.632899 O\n0.812046 0.504065 0.132899 O\n0.312046 0.495935 0.367101 O\n0.423879 0.159472 0.625916 O\n0.923879 0.840528 0.874084 O\n0.576121 0.840528 0.374084 O\n0.076121 0.159472 0.125916 O\n0.536478 0.664049 0.762865 O\n0.036478 0.335951 0.737135 O\n0.463522 0.335951 0.237135 O\n0.963522 0.664049 0.262865 O\n0.561960 0.082471 0.850179 O\n0.061960 0.917529 0.649821 O\n0.438040 0.917529 0.149821 O\n0.938040 0.082471 0.350179 O\n0.390573 0.742131 0.937892 O\n0.890573 0.257869 0.562108 O\n0.609427 0.257869 0.062108 O\n0.109427 0.742131 0.437892 O\n",
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"elements": [
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"volume": 455.082604511444,
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"formula_full": "Si4 P8 O28",
"formula_reduced": "SiP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 14
},
{
"id": "mp-1225009",
"created_at": "2022-09-04T14:40:38.221565Z",
"structure_string": "Fe6 Ni4\n1.0\n2.501819 0.000000 0.000000\n0.000000 2.501819 0.000000\n0.000000 0.000000 18.176799\nFe Ni\n6 4\ndirect\n0.000000 0.000000 0.895604 Fe\n0.000000 0.000000 0.104396 Fe\n0.000000 0.000000 0.301292 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.698708 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.202886 Ni\n0.500000 0.500000 0.400174 Ni\n0.500000 0.500000 0.599826 Ni\n0.500000 0.500000 0.797114 Ni\n",
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"volume": 113.77037187958861,
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"formula_full": "Fe6 Ni4",
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},
{
"id": "mp-1516721",
"created_at": "2022-09-04T14:47:01.879531Z",
"structure_string": "Ca1 Zn1 Ge4 O12\n1.0\n0.000000 -3.770047 -3.604963\n0.000000 -3.770047 3.604963\n-7.533929 0.000000 0.000000\nCa Zn Ge O\n1 1 4 12\ndirect\n0.529770 0.470230 0.500000 Ca\n0.975762 0.024238 0.000000 Zn\n0.485548 0.986757 0.239329 Ge\n0.485548 0.986757 0.760671 Ge\n0.013243 0.514452 0.760671 Ge\n0.013243 0.514452 0.239329 Ge\n0.304547 0.300307 0.261102 O\n0.699693 0.695453 0.261102 O\n0.699693 0.695453 0.738898 O\n0.304547 0.300307 0.738898 O\n0.179894 0.820106 0.189258 O\n0.779844 0.220156 0.289048 O\n0.779844 0.220156 0.710952 O\n0.179894 0.820106 0.810742 O\n0.589593 0.016950 0.000000 O\n0.453825 0.948639 0.500000 O\n0.983050 0.410407 0.000000 O\n0.051361 0.546175 0.500000 O\n",
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"elements": [
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],
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"density": 4.768224817739335,
"density_atomic": 0.08789687002106794,
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"formula_full": "Ca1 Zn1 Ge4 O12",
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{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
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"formula_full": "Zn2 H20 C4 S6 N12 O8",
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{
"id": "mp-726800",
"created_at": "2022-09-04T14:47:18.526337Z",
"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
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"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
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{
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{
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{
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{
"id": "mp-776748",
"created_at": "2022-09-04T14:40:29.587678Z",
"structure_string": "Cr2 P4 H3 O16\n1.0\n4.926603 0.000000 0.000000\n-1.539605 7.226063 0.000000\n-0.064455 -0.070702 7.989062\nCr P H O\n2 4 3 16\ndirect\n0.006186 0.501406 0.998941 Cr\n0.501375 0.998156 0.500646 Cr\n0.104985 0.242336 0.667497 P\n0.389585 0.246971 0.157570 P\n0.608900 0.750115 0.838979 P\n0.896622 0.757160 0.332628 P\n0.927845 0.966097 0.979716 H\n0.352371 0.392216 0.474432 H\n0.662571 0.621588 0.533187 H\n0.162858 0.842385 0.430608 O\n0.038071 0.301065 0.842784 O\n0.201368 0.394076 0.167106 O\n0.254069 0.422862 0.574728 O\n0.335482 0.660928 0.922315 O\n0.558717 0.798440 0.654712 O\n0.247868 0.074753 0.058713 O\n0.301534 0.103686 0.672301 O\n0.700956 0.897431 0.327532 O\n0.733386 0.932008 0.935867 O\n0.436452 0.193473 0.341061 O\n0.665171 0.340534 0.077888 O\n0.743046 0.579958 0.429039 O\n0.801715 0.609207 0.833125 O\n0.960561 0.698353 0.157731 O\n0.837186 0.156694 0.570996 O\n",
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{
"id": "mp-775023",
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"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n-3.006271 5.198215 -0.011809\n-3.006279 1.721600 4.904871\n6.317926 7.095543 5.017303\nLi Fe Sn O\n4 6 2 16\ndirect\n0.438096 0.438096 0.686307 Li\n0.938084 0.938084 0.186338 Li\n0.061916 0.061916 0.813662 Li\n0.561904 0.561904 0.313693 Li\n0.499999 0.499996 0.000000 Fe\n0.000002 0.499997 0.000000 Fe\n0.499996 0.000005 0.000000 Fe\n0.000001 0.000001 0.500000 Fe\n0.499998 0.000001 0.499999 Fe\n0.000004 0.499996 0.500000 Fe\n0.250020 0.250021 0.249984 Sn\n0.749980 0.749978 0.750017 Sn\n0.368324 0.368323 0.897031 O\n0.868324 0.868325 0.397038 O\n0.131676 0.131676 0.602961 O\n0.631676 0.631677 0.102970 O\n0.141323 0.601407 0.116157 O\n0.641313 0.101427 0.616165 O\n0.601408 0.141324 0.116157 O\n0.101426 0.641313 0.616165 O\n0.141125 0.141125 0.116651 O\n0.641127 0.641128 0.616657 O\n0.358873 0.358872 0.383343 O\n0.858875 0.858875 0.883349 O\n0.898574 0.358687 0.383835 O\n0.398593 0.858677 0.883843 O\n0.358687 0.898574 0.383835 O\n0.858677 0.398594 0.883843 O\n",
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]
}