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{
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{
"id": "mp-767321",
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"structure_string": "Li14 Sb4 S4\n1.0\n5.734886 0.000000 0.000000\n2.092397 8.693393 0.000000\n2.062818 3.378933 8.915367\nLi Sb S\n14 4 4\ndirect\n0.559494 0.428691 0.876132 Li\n0.092375 0.260626 0.791996 Li\n0.551570 0.943332 0.875235 Li\n0.066962 0.926274 0.870113 Li\n0.359658 0.876187 0.563360 Li\n0.796625 0.644805 0.527239 Li\n0.596402 0.256153 0.669184 Li\n0.403598 0.743847 0.330816 Li\n0.203375 0.355195 0.472761 Li\n0.640342 0.123813 0.436640 Li\n0.933038 0.073726 0.129887 Li\n0.448430 0.056668 0.124765 Li\n0.907625 0.739374 0.208004 Li\n0.440506 0.571309 0.123868 Li\n0.892517 0.630098 0.874560 Sb\n0.257282 0.563089 0.636756 Sb\n0.742718 0.436911 0.363244 Sb\n0.107483 0.369902 0.125440 Sb\n0.735141 0.147915 0.906311 S\n0.338717 0.082790 0.657911 S\n0.661283 0.917210 0.342089 S\n0.264859 0.852085 0.093689 S\n",
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{
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"structure_string": "Li8 Cr8 O28\n1.0\n6.475821 0.000000 0.000000\n-0.113244 7.084953 0.000000\n-1.449479 -1.083466 12.502539\nLi Cr O\n8 8 28\ndirect\n0.652520 0.149499 0.890677 Li\n0.067576 0.860820 0.846944 Li\n0.300554 0.251306 0.650443 Li\n0.644580 0.606109 0.607071 Li\n0.355420 0.393891 0.392929 Li\n0.699446 0.748694 0.349557 Li\n0.932424 0.139180 0.153056 Li\n0.347480 0.850501 0.109323 Li\n0.148795 0.318738 0.904913 Cr\n0.565417 0.701908 0.878926 Cr\n0.777308 0.077946 0.617477 Cr\n0.172662 0.690969 0.590030 Cr\n0.827338 0.309031 0.409970 Cr\n0.222692 0.922054 0.382523 Cr\n0.434583 0.298092 0.121074 Cr\n0.851205 0.681262 0.095087 Cr\n0.706272 0.571317 0.976398 O\n0.964483 0.180595 0.939083 O\n0.363656 0.802300 0.928179 O\n0.313571 0.193817 0.838206 O\n0.049760 0.487464 0.838871 O\n0.723051 0.868526 0.848449 O\n0.498678 0.552131 0.776465 O\n0.950604 0.038697 0.716332 O\n0.594328 0.207486 0.663535 O\n0.968709 0.619547 0.642046 O\n0.301040 0.853641 0.669290 O\n0.328250 0.510023 0.564671 O\n0.916440 0.210830 0.532008 O\n0.680050 0.878210 0.556222 O\n0.319950 0.121790 0.443778 O\n0.083560 0.789170 0.467992 O\n0.671750 0.489977 0.435329 O\n0.698960 0.146359 0.330710 O\n0.031291 0.380453 0.357954 O\n0.405672 0.792514 0.336465 O\n0.049396 0.961303 0.283668 O\n0.501322 0.447869 0.223535 O\n0.276949 0.131474 0.151551 O\n0.950240 0.512536 0.161129 O\n0.686429 0.806183 0.161794 O\n0.636344 0.197700 0.071821 O\n0.035517 0.819405 0.060917 O\n0.293728 0.428683 0.023602 O\n",
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"elements": [
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],
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"density": 2.6617138063747445,
"density_atomic": 0.07670481894723015,
"volume": 573.6275843408254,
"volume_molar": 7.851059219816414,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
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"energy": -311.17963252,
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"updated_at": "2021-11-28T01:34:43.823000Z",
"spacegroup": 2
},
{
"id": "mp-803707",
"created_at": "2022-09-04T14:41:31.826417Z",
"structure_string": "Li8 Cr8 O28\n1.0\n12.632829 0.000000 0.000000\n-0.594654 7.060862 0.000000\n-0.743030 -0.166437 6.430899\nLi Cr O\n8 8 28\ndirect\n0.347480 0.109323 0.850501 Li\n0.932424 0.153056 0.139181 Li\n0.699446 0.349557 0.748694 Li\n0.355420 0.392929 0.393891 Li\n0.644580 0.607071 0.606109 Li\n0.300554 0.650443 0.251306 Li\n0.067576 0.846944 0.860819 Li\n0.652520 0.890677 0.149499 Li\n0.851205 0.095087 0.681262 Cr\n0.434583 0.121074 0.298092 Cr\n0.222692 0.382523 0.922054 Cr\n0.827338 0.409970 0.309031 Cr\n0.172662 0.590030 0.690969 Cr\n0.777308 0.617477 0.077946 Cr\n0.565417 0.878926 0.701908 Cr\n0.148795 0.904913 0.318738 Cr\n0.293728 0.023602 0.428683 O\n0.035517 0.060917 0.819405 O\n0.636344 0.071821 0.197700 O\n0.686429 0.161794 0.806183 O\n0.950240 0.161129 0.512536 O\n0.276949 0.151551 0.131474 O\n0.501322 0.223535 0.447869 O\n0.049396 0.283668 0.961303 O\n0.405672 0.336465 0.792514 O\n0.031291 0.357954 0.380453 O\n0.698960 0.330710 0.146359 O\n0.671750 0.435329 0.489977 O\n0.083560 0.467992 0.789170 O\n0.319950 0.443778 0.121790 O\n0.680050 0.556222 0.878210 O\n0.916440 0.532008 0.210830 O\n0.328250 0.564671 0.510023 O\n0.301040 0.669290 0.853641 O\n0.968709 0.642046 0.619547 O\n0.594328 0.663535 0.207486 O\n0.950604 0.716332 0.038697 O\n0.498678 0.776465 0.552131 O\n0.723051 0.848449 0.868526 O\n0.049760 0.838871 0.487464 O\n0.313571 0.838206 0.193817 O\n0.363656 0.928179 0.802300 O\n0.964483 0.939083 0.180595 O\n0.706272 0.976398 0.571317 O\n",
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"volume": 573.6275877915376,
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"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
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"energy": -235.52694224,
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"updated_at": "2021-11-28T01:35:29.158000Z",
"spacegroup": 2
},
{
"id": "mp-1199514",
"created_at": "2022-09-04T14:41:59.854392Z",
"structure_string": "Rh4 N20 Cl12\n1.0\n6.722753 0.000000 0.000000\n0.000000 7.234626 0.000000\n0.000000 0.000000 14.330287\nRh N Cl\n4 20 12\ndirect\n0.250000 0.295090 0.592292 Rh\n0.250000 0.204910 0.092292 Rh\n0.750000 0.704910 0.407708 Rh\n0.750000 0.795090 0.907708 Rh\n0.563184 0.298504 0.626068 N\n0.936816 0.201496 0.126068 N\n0.063184 0.701496 0.373932 N\n0.436816 0.798504 0.873932 N\n0.436816 0.701496 0.373932 N\n0.063184 0.798504 0.873932 N\n0.936816 0.298504 0.626068 N\n0.563184 0.201496 0.126068 N\n0.250000 0.185781 0.453958 N\n0.250000 0.314219 0.953958 N\n0.750000 0.814219 0.546042 N\n0.750000 0.685781 0.046042 N\n0.250000 0.132534 0.683458 N\n0.250000 0.367466 0.183458 N\n0.750000 0.867466 0.316542 N\n0.750000 0.632534 0.816542 N\n0.250000 0.534093 0.612533 N\n0.250000 0.965907 0.112533 N\n0.750000 0.465907 0.387467 N\n0.750000 0.034093 0.887467 N\n0.250000 0.735353 0.431489 Cl\n0.250000 0.764647 0.931489 Cl\n0.750000 0.264647 0.568511 Cl\n0.750000 0.235353 0.068511 Cl\n0.538799 0.757516 0.609771 Cl\n0.961201 0.742484 0.109771 Cl\n0.038799 0.242484 0.390229 Cl\n0.461201 0.257516 0.890229 Cl\n0.461201 0.242484 0.390229 Cl\n0.038799 0.257516 0.890229 Cl\n0.961201 0.757516 0.609771 Cl\n0.538799 0.742484 0.109771 Cl\n",
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],
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"formula_full": "Rh4 N20 Cl12",
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"formula_anonymous": "AB3C5",
"energy": -174.82033452,
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},
{
"id": "mp-504636",
"created_at": "2022-09-04T14:47:11.682241Z",
"structure_string": "K8 Mn4 O16\n1.0\n5.976700 -0.000939 -0.001709\n-0.001219 7.781835 -0.001358\n-0.003028 -0.001843 10.577369\nK Mn O\n8 4 16\ndirect\n0.749980 0.834539 0.915854 K\n0.250015 0.165494 0.084084 K\n0.749972 0.334557 0.584129 K\n0.249961 0.665454 0.415931 K\n0.749983 0.011592 0.302445 K\n0.249963 0.988395 0.697593 K\n0.749980 0.511586 0.197576 K\n0.249973 0.488407 0.802409 K\n0.749874 0.771060 0.579147 Mn\n0.249995 0.228940 0.420888 Mn\n0.750254 0.271196 0.921016 Mn\n0.249963 0.728821 0.078973 Mn\n0.749940 0.983859 0.580039 O\n0.249946 0.016103 0.419982 O\n0.750136 0.484012 0.920014 O\n0.249980 0.516025 0.079922 O\n0.749882 0.702165 0.429533 O\n0.250007 0.297815 0.570463 O\n0.750156 0.202195 0.070588 O\n0.249970 0.797801 0.929447 O\n0.975801 0.694405 0.651936 O\n0.475835 0.305552 0.348098 O\n0.524407 0.194456 0.848146 O\n0.024236 0.805543 0.151799 O\n0.024090 0.305584 0.348080 O\n0.524005 0.694406 0.651916 O\n0.475800 0.805596 0.151832 O\n0.975897 0.194444 0.848159 O\n",
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"formula_full": "K8 Mn4 O16",
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{
"id": "mp-534870",
"created_at": "2022-09-04T14:48:09.900533Z",
"structure_string": "Na8 Ga6 Si6 B2 H8 O24\n1.0\n9.040778 0.000000 0.000000\n0.000000 9.040778 0.000000\n0.000000 0.000000 9.040778\nNa Ga Si B H O\n8 6 6 2 8 24\ndirect\n0.827881 0.827881 0.172119 Na\n0.827881 0.172119 0.827881 Na\n0.172119 0.827881 0.827881 Na\n0.172119 0.172119 0.172119 Na\n0.327881 0.327881 0.672119 Na\n0.327881 0.672119 0.327881 Na\n0.672119 0.327881 0.327881 Na\n0.672119 0.672119 0.672119 Na\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.578513 0.578513 0.421487 H\n0.578513 0.421487 0.578513 H\n0.078513 0.078513 0.921487 H\n0.078513 0.921487 0.078513 H\n0.421487 0.578513 0.578513 H\n0.421487 0.421487 0.421487 H\n0.921487 0.921487 0.921487 H\n0.921487 0.078513 0.078513 H\n0.573603 0.866018 0.151203 O\n0.573603 0.133982 0.848797 O\n0.848797 0.573603 0.133982 O\n0.848797 0.426397 0.866018 O\n0.866018 0.151203 0.573603 O\n0.866018 0.848797 0.426397 O\n0.073603 0.348797 0.633982 O\n0.073603 0.651203 0.366018 O\n0.133982 0.848797 0.573603 O\n0.133982 0.151203 0.426397 O\n0.151203 0.573603 0.866018 O\n0.151203 0.426397 0.133982 O\n0.348797 0.366018 0.926397 O\n0.348797 0.633982 0.073603 O\n0.366018 0.073603 0.651203 O\n0.366018 0.926397 0.348797 O\n0.426397 0.866018 0.848797 O\n0.426397 0.133982 0.151203 O\n0.633982 0.073603 0.348797 O\n0.633982 0.926397 0.651203 O\n0.651203 0.366018 0.073603 O\n0.651203 0.633982 0.926397 O\n0.926397 0.348797 0.366018 O\n0.926397 0.651203 0.633982 O\n",
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"volume": 738.9540186301729,
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"formula_full": "Na8 Ga6 Si6 B2 H8 O24",
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{
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"structure_string": "La2 N6 O26\n1.0\n11.044924 0.000000 0.000000\n0.000000 6.615585 0.000000\n0.000000 0.825648 6.641492\nLa N O\n2 6 26\ndirect\n0.250000 0.807560 0.371344 La\n0.750000 0.192440 0.628656 La\n0.250000 0.241719 0.481170 N\n0.750000 0.758281 0.518830 N\n0.498792 0.727822 0.184103 N\n0.998792 0.272178 0.815897 N\n0.501208 0.272178 0.815897 N\n0.001208 0.727822 0.184103 N\n0.348644 0.145240 0.467260 O\n0.848644 0.854760 0.532740 O\n0.651356 0.854760 0.532740 O\n0.151356 0.145240 0.467260 O\n0.250000 0.425024 0.509799 O\n0.750000 0.574976 0.490201 O\n0.459998 0.906659 0.202070 O\n0.959998 0.093341 0.797930 O\n0.540002 0.093341 0.797930 O\n0.040002 0.906659 0.202070 O\n0.597447 0.698747 0.104319 O\n0.097447 0.301253 0.895681 O\n0.402553 0.301253 0.895681 O\n0.902553 0.698747 0.104319 O\n0.431336 0.578579 0.253268 O\n0.931336 0.421421 0.746732 O\n0.568664 0.421421 0.746732 O\n0.068664 0.578579 0.253268 O\n0.250000 0.023274 0.051464 O\n0.750000 0.976726 0.948536 O\n0.250000 0.735989 0.865148 O\n0.750000 0.264011 0.134852 O\n0.349896 0.746840 0.760873 O\n0.849896 0.253160 0.239127 O\n0.650104 0.253160 0.239127 O\n0.150104 0.746840 0.760873 O\n",
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"formula_full": "La2 N6 O26",
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{
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