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{
"id": "mp-1026615",
"created_at": "2022-09-04T14:40:11.544224Z",
"structure_string": "Rb1 Mg14 Nb1\n1.0\n6.560644 0.000000 -0.000000\n-3.280322 5.681684 0.000000\n0.000000 -0.000000 10.363225\nRb Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.175866 0.837932 0.125000 Mg\n0.162741 0.831370 0.625000 Mg\n0.662068 0.324134 0.125000 Mg\n0.668630 0.337259 0.625000 Mg\n0.662068 0.837932 0.125000 Mg\n0.668630 0.831370 0.625000 Mg\n0.334806 0.165194 0.395404 Mg\n0.334806 0.165194 0.854596 Mg\n0.334806 0.669614 0.395404 Mg\n0.334806 0.669614 0.854596 Mg\n0.830386 0.165194 0.395404 Mg\n0.830386 0.165194 0.854596 Mg\n0.833333 0.666667 0.370027 Mg\n0.833333 0.666667 0.879973 Mg\n0.166667 0.333333 0.625000 Nb\n",
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{
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"structure_string": "Cs6 Cl10 O2\n1.0\n5.177111 -8.967020 0.000000\n5.177111 8.967020 0.000000\n0.000000 0.000000 6.912427\nCs Cl O\n6 10 2\ndirect\n0.987634 0.629694 0.750849 Cs\n0.642060 0.012366 0.750849 Cs\n0.370306 0.357940 0.750849 Cs\n0.012366 0.370306 0.250849 Cs\n0.357940 0.987634 0.250849 Cs\n0.629694 0.642060 0.250849 Cs\n0.333333 0.666667 0.941807 Cl\n0.666667 0.333333 0.441807 Cl\n0.666667 0.333333 0.057068 Cl\n0.333333 0.666667 0.557068 Cl\n0.005549 0.238863 0.761324 Cl\n0.233314 0.994451 0.761324 Cl\n0.761137 0.766686 0.761324 Cl\n0.994451 0.761137 0.261324 Cl\n0.766686 0.005549 0.261324 Cl\n0.238863 0.233314 0.261324 Cl\n0.000000 0.000000 0.854472 O\n0.000000 0.000000 0.354472 O\n",
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],
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"density_atomic": 0.02804634916795149,
"volume": 641.7947623845661,
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"formula_full": "Cs6 Cl10 O2",
"formula_reduced": "Cs3Cl5O",
"formula_anonymous": "AB3C5",
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"updated_at": "2021-11-28T01:34:56.161000Z",
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},
{
"id": "mp-561242",
"created_at": "2022-09-04T14:40:11.366074Z",
"structure_string": "Ta2 Ag2 S6\n1.0\n1.695962 -7.181135 0.000000\n1.695962 7.181135 0.000000\n0.000000 0.000000 7.785585\nTa Ag S\n2 2 6\ndirect\n0.262856 0.737144 0.510676 Ta\n0.737144 0.262856 0.010676 Ta\n0.003033 0.996967 0.755986 Ag\n0.996967 0.003033 0.255986 Ag\n0.325674 0.674326 0.190627 S\n0.325353 0.674647 0.830788 S\n0.674647 0.325353 0.330788 S\n0.104444 0.895556 0.010923 S\n0.895556 0.104444 0.510923 S\n0.674326 0.325674 0.690627 S\n",
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"elements": [
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"S"
],
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"density_atomic": 0.05273142957621575,
"volume": 189.64022178739583,
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"formula_full": "Ta2 Ag2 S6",
"formula_reduced": "TaAgS3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:48.208000Z",
"spacegroup": 36
},
{
"id": "mp-1182660",
"created_at": "2022-09-04T14:40:11.367364Z",
"structure_string": "Co12 B28 I4 O52\n1.0\n8.435753 0.000000 0.000000\n0.000000 9.380065 0.000000\n0.000000 0.000000 12.944774\nCo B I O\n12 28 4 52\ndirect\n0.145901 0.748834 0.257085 Co\n0.145901 0.751166 0.757085 Co\n0.854099 0.251166 0.757085 Co\n0.209382 0.311199 0.779219 Co\n0.790618 0.688801 0.279219 Co\n0.499247 0.962347 0.483906 Co\n0.854099 0.248834 0.257085 Co\n0.209382 0.188801 0.279219 Co\n0.500753 0.462347 0.483906 Co\n0.500753 0.037653 0.983906 Co\n0.790618 0.811199 0.779219 Co\n0.499247 0.537653 0.983906 Co\n0.177934 0.519482 0.440929 B\n0.221168 0.757587 0.533818 B\n0.970193 0.515215 0.773136 B\n0.973428 0.872417 0.586172 B\n0.026572 0.372417 0.586172 B\n0.029807 0.484785 0.273136 B\n0.461403 0.788686 0.126531 B\n0.729729 0.727819 0.013225 B\n0.149489 0.496579 0.942140 B\n0.177934 0.980518 0.940929 B\n0.729729 0.772181 0.513225 B\n0.778832 0.257587 0.533818 B\n0.778832 0.242413 0.033818 B\n0.850511 0.503421 0.442140 B\n0.822066 0.480518 0.940929 B\n0.270271 0.272181 0.513225 B\n0.973428 0.627583 0.086172 B\n0.149489 0.003421 0.442140 B\n0.970193 0.984785 0.273136 B\n0.461403 0.711314 0.626531 B\n0.221168 0.742413 0.033818 B\n0.538597 0.288686 0.126531 B\n0.822066 0.019482 0.440929 B\n0.538597 0.211314 0.626531 B\n0.026572 0.127583 0.086172 B\n0.029807 0.015215 0.773136 B\n0.850511 0.996579 0.942140 B\n0.270271 0.227819 0.013225 B\n0.553918 0.955010 0.226641 I\n0.446082 0.044990 0.726641 I\n0.446082 0.455010 0.226641 I\n0.553918 0.544990 0.726641 I\n0.860212 0.431871 0.838732 O\n0.940112 0.835259 0.267184 O\n0.224711 0.353603 0.952454 O\n0.552988 0.740304 0.048424 O\n0.282028 0.624301 0.489483 O\n0.937941 0.249942 0.055552 O\n0.447012 0.240304 0.048424 O\n0.686358 0.243110 0.144671 O\n0.037874 0.934697 0.678372 O\n0.137562 0.990266 0.324639 O\n0.714667 0.609680 0.937000 O\n0.268215 0.604030 0.981657 O\n0.062059 0.750058 0.555552 O\n0.809304 0.826324 0.603772 O\n0.962126 0.065303 0.178372 O\n0.059888 0.335259 0.267184 O\n0.937941 0.250058 0.555552 O\n0.037874 0.565303 0.178372 O\n0.016652 0.478480 0.491358 O\n0.731785 0.104030 0.981657 O\n0.268215 0.895970 0.481657 O\n0.775289 0.853603 0.952454 O\n0.139788 0.568129 0.338732 O\n0.313642 0.743110 0.144671 O\n0.285333 0.390320 0.437000 O\n0.139788 0.931871 0.838732 O\n0.717972 0.375699 0.989483 O\n0.313642 0.756890 0.644671 O\n0.137562 0.509734 0.824639 O\n0.016652 0.021520 0.991358 O\n0.983348 0.978480 0.491358 O\n0.962126 0.434697 0.678372 O\n0.062059 0.749942 0.055552 O\n0.717972 0.124301 0.489483 O\n0.224711 0.146397 0.452454 O\n0.714667 0.890320 0.437000 O\n0.731785 0.395970 0.481657 O\n0.775289 0.646397 0.452454 O\n0.447012 0.259696 0.548424 O\n0.862438 0.009734 0.824639 O\n0.282028 0.875699 0.989483 O\n0.285333 0.109680 0.937000 O\n0.940112 0.664741 0.767184 O\n0.983348 0.521520 0.991358 O\n0.552988 0.759696 0.548424 O\n0.059888 0.164741 0.767184 O\n0.860212 0.068129 0.338732 O\n0.862438 0.490266 0.324639 O\n0.190696 0.326324 0.603772 O\n0.686358 0.256890 0.644671 O\n0.809304 0.673676 0.103772 O\n0.190696 0.173676 0.103772 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "B-Co-I-O",
"density": 3.808895705872567,
"density_atomic": 0.09372318903631773,
"volume": 1024.2929309927772,
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"formula_full": "Co12 B28 I4 O52",
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"energy": -742.3374364199999,
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"updated_at": "2021-11-28T01:34:54.644000Z",
"spacegroup": 29
},
{
"id": "mp-638900",
"created_at": "2022-09-04T14:40:11.368289Z",
"structure_string": "Si6 O14\n1.0\n8.954001 0.000000 0.000000\n-1.061413 8.927533 0.000000\n-2.963595 -1.809074 8.401884\nSi O\n6 14\ndirect\n0.586386 0.929331 0.099850 Si\n0.814187 0.705309 0.014514 Si\n0.893423 0.089318 0.373164 Si\n0.101805 0.688275 0.307972 Si\n0.005915 0.336222 0.210623 Si\n0.710177 0.355927 0.921460 Si\n0.103043 0.268981 0.097174 O\n0.996738 0.228452 0.339870 O\n0.703500 0.061088 0.255408 O\n0.951703 0.983341 0.488922 O\n0.097274 0.506153 0.314774 O\n0.539058 0.237697 0.849226 O\n0.915387 0.759796 0.910643 O\n0.695392 0.834618 0.023157 O\n0.696168 0.537415 0.935970 O\n0.779886 0.296358 0.781248 O\n0.246488 0.759967 0.254167 O\n0.922298 0.707101 0.199308 O\n0.821552 0.331560 0.096560 O\n0.171850 0.797963 0.487870 O\n",
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"formula_full": "Si6 O14",
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{
"id": "mp-1245144",
"created_at": "2022-09-04T14:40:11.382646Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.231062 -0.523644 -0.409521\n-0.536426 10.878338 -0.255727\n-0.398879 -0.265212 9.414511\nCr Fe O\n16 16 48\ndirect\n0.919094 0.333886 0.892231 Cr\n0.470588 0.169953 0.034586 Cr\n0.782148 0.110452 0.470519 Cr\n0.209530 0.974394 0.097306 Cr\n0.874495 0.365070 0.590402 Cr\n0.435269 0.708338 0.476557 Cr\n0.141776 0.833335 0.735236 Cr\n0.487520 0.184214 0.651012 Cr\n0.194117 0.785220 0.317964 Cr\n0.647044 0.487653 0.672005 Cr\n0.362754 0.970292 0.847079 Cr\n0.122293 0.525518 0.641642 Cr\n0.775076 0.792470 0.641841 Cr\n0.971286 0.153687 0.046187 Cr\n0.955800 0.978488 0.276324 Cr\n0.568657 0.945459 0.553677 Cr\n0.263773 0.338481 0.151675 Fe\n0.765018 0.578430 0.050626 Fe\n0.022082 0.281172 0.391549 Fe\n0.687189 0.795939 0.269342 Fe\n0.570199 0.506563 0.303566 Fe\n0.662911 0.927190 0.037240 Fe\n0.101875 0.551150 0.945115 Fe\n0.383189 0.690762 0.115557 Fe\n0.872321 0.606221 0.415085 Fe\n0.725140 0.300969 0.199422 Fe\n0.142212 0.531092 0.274916 Fe\n0.259532 0.031050 0.481836 Fe\n0.364123 0.377653 0.482701 Fe\n0.905773 0.839010 0.949376 Fe\n0.567658 0.726414 0.834100 Fe\n0.988325 0.044600 0.678823 Fe\n0.047805 0.675099 0.345397 O\n0.301693 0.838157 0.474193 O\n0.649549 0.575723 0.864548 O\n0.592121 0.115214 0.497348 O\n0.783084 0.286851 0.407524 O\n0.804410 0.589408 0.606934 O\n0.550848 0.317776 0.084675 O\n0.109694 0.652997 0.768497 O\n0.947514 0.148150 0.839215 O\n0.425525 0.384675 0.293350 O\n0.913464 0.502988 0.991233 O\n0.726991 0.838920 0.849790 O\n0.278985 0.507188 0.597165 O\n0.510894 0.790675 0.998889 O\n0.457922 0.006305 0.675055 O\n0.186737 0.363900 0.337312 O\n0.533379 0.556410 0.494745 O\n0.154553 0.991172 0.643093 O\n0.974245 0.151005 0.251413 O\n0.327986 0.815007 0.769219 O\n0.952096 0.859799 0.736564 O\n0.411329 0.162125 0.850679 O\n0.539014 0.844430 0.386064 O\n0.993491 0.471374 0.485146 O\n0.830494 0.245313 0.040978 O\n0.928853 0.008409 0.472304 O\n0.772527 0.359639 0.738919 O\n0.183514 0.957001 0.893391 O\n0.217917 0.794339 0.126504 O\n0.311679 0.173764 0.121184 O\n0.759576 0.504019 0.255202 O\n0.087304 0.289679 0.035347 O\n0.938204 0.212123 0.577337 O\n0.512315 0.360086 0.632030 O\n0.756963 0.964336 0.239702 O\n0.150036 0.959627 0.303564 O\n0.999980 0.982919 0.068198 O\n0.739978 0.967014 0.610625 O\n0.566853 0.772361 0.635446 O\n0.818801 0.746611 0.108971 O\n0.609836 0.095453 0.035621 O\n0.801570 0.760864 0.430968 O\n0.307478 0.649121 0.317603 O\n0.029812 0.410464 0.744166 O\n0.242269 0.507177 0.081284 O\n0.331242 0.203423 0.527441 O\n0.390671 0.982620 0.043863 O\n0.566636 0.645847 0.196275 O\n",
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"formula_full": "Cr16 Fe16 O48",
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},
{
"id": "mp-753403",
"created_at": "2022-09-04T14:40:11.388097Z",
"structure_string": "Li2 Cu4 C4 O12\n1.0\n5.674067 0.000000 0.000000\n-0.116068 6.389026 0.000000\n-0.916081 -0.354329 7.583354\nLi Cu C O\n2 4 4 12\ndirect\n0.054911 0.751815 0.200309 Li\n0.945089 0.248185 0.799691 Li\n0.307656 0.055415 0.020209 Cu\n0.217683 0.541862 0.501557 Cu\n0.782317 0.458138 0.498443 Cu\n0.692344 0.944585 0.979791 Cu\n0.023938 0.666087 0.802556 C\n0.458798 0.177851 0.703993 C\n0.541202 0.822149 0.296007 C\n0.976062 0.333913 0.197444 C\n0.006784 0.786230 0.941232 O\n0.274731 0.167513 0.790113 O\n0.215759 0.671669 0.729089 O\n0.155679 0.460561 0.255462 O\n0.456017 0.282548 0.565474 O\n0.347466 0.919400 0.238105 O\n0.652534 0.080600 0.761895 O\n0.543983 0.717452 0.434526 O\n0.844321 0.539439 0.744538 O\n0.784241 0.328331 0.270911 O\n0.725269 0.832487 0.209887 O\n0.993216 0.213770 0.058768 O\n",
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"formula_full": "Li2 Cu4 C4 O12",
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{
"id": "mp-638078",
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{
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