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{
"id": "mp-1199679",
"created_at": "2022-09-04T14:46:07.447494Z",
"structure_string": "K4 Zr4 Ni2 H24 O12 F24\n1.0\n10.097893 0.000000 0.000000\n0.000000 6.687624 0.000000\n0.000000 5.389968 11.934079\nK Zr Ni H O F\n4 4 2 24 12 24\ndirect\n0.215774 0.390221 0.584730 K\n0.284226 0.390221 0.084730 K\n0.784226 0.609779 0.415270 K\n0.715774 0.609779 0.915270 K\n0.485507 0.187452 0.850372 Zr\n0.014493 0.187452 0.350372 Zr\n0.514493 0.812548 0.149628 Zr\n0.985507 0.812548 0.649628 Zr\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.317102 0.266656 0.381560 H\n0.182898 0.266656 0.881560 H\n0.682898 0.733344 0.618440 H\n0.817102 0.733344 0.118440 H\n0.436847 0.412181 0.390257 H\n0.063153 0.412181 0.890257 H\n0.563153 0.587819 0.609743 H\n0.936847 0.587819 0.109743 H\n0.306888 0.919184 0.394117 H\n0.193112 0.919184 0.894117 H\n0.693112 0.080816 0.605883 H\n0.806888 0.080816 0.105883 H\n0.426397 0.761133 0.396426 H\n0.073603 0.761133 0.896426 H\n0.573603 0.238867 0.603574 H\n0.926397 0.238867 0.103574 H\n0.685467 0.202674 0.336500 H\n0.814533 0.202674 0.836500 H\n0.314533 0.797326 0.663500 H\n0.185467 0.797326 0.163500 H\n0.565247 0.120179 0.283226 H\n0.934753 0.120179 0.783226 H\n0.434753 0.879821 0.716774 H\n0.065247 0.879821 0.216774 H\n0.382377 0.280513 0.434419 O\n0.117623 0.280513 0.934419 O\n0.617623 0.719487 0.565581 O\n0.882377 0.719487 0.065581 O\n0.374145 0.817821 0.443113 O\n0.125855 0.817821 0.943113 O\n0.625855 0.182179 0.556887 O\n0.874145 0.182179 0.056887 O\n0.611035 0.097902 0.353610 O\n0.888965 0.097902 0.853610 O\n0.388965 0.902098 0.646390 O\n0.111035 0.902098 0.146390 O\n0.613696 0.042037 0.995821 F\n0.886304 0.042037 0.495821 F\n0.386304 0.957963 0.004179 F\n0.113696 0.957963 0.504179 F\n0.286065 0.159149 0.811713 F\n0.213935 0.159149 0.311713 F\n0.713935 0.840851 0.188287 F\n0.786065 0.840851 0.688287 F\n0.430040 0.425765 0.897637 F\n0.069960 0.425765 0.397637 F\n0.569960 0.574235 0.102363 F\n0.930040 0.574235 0.602363 F\n0.474706 0.360104 0.672459 F\n0.025294 0.360104 0.172459 F\n0.525294 0.639896 0.327541 F\n0.974706 0.639896 0.827541 F\n0.665627 0.345593 0.804588 F\n0.834373 0.345593 0.304588 F\n0.334373 0.654407 0.195412 F\n0.165627 0.654407 0.695412 F\n0.533498 0.921997 0.817738 F\n0.966502 0.921997 0.317738 F\n0.466502 0.078003 0.182262 F\n0.033498 0.078003 0.682262 F\n",
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"Zr",
"Ni",
"H",
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"F"
],
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"volume_molar": 6.93337009498454,
"formula_full": "K4 Zr4 Ni2 H24 O12 F24",
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"energy": -404.08887118,
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"spacegroup": 14
},
{
"id": "mp-1094632",
"created_at": "2022-09-04T14:46:07.452077Z",
"structure_string": "Mg3 Ga3\n1.0\n1.550072 -7.627397 0.000000\n1.550072 7.627397 0.000000\n0.000000 0.000000 4.977695\nMg Ga\n3 3\ndirect\n0.327840 0.672160 0.000000 Mg\n0.117666 0.882334 0.500000 Mg\n0.443985 0.556015 0.500000 Mg\n0.000613 0.999387 0.000000 Ga\n0.666117 0.333883 0.000000 Ga\n0.777111 0.222889 0.500000 Ga\n",
"nsites": 6,
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"elements": [
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"volume_molar": 11.813705849582087,
"formula_full": "Mg3 Ga3",
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"energy": -14.51133083,
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"spacegroup": 38
},
{
"id": "mp-709186",
"created_at": "2022-09-04T14:46:07.452917Z",
"structure_string": "K16 Li4 H12 S16 O64\n1.0\n7.508422 0.000000 0.000000\n0.000000 7.508422 0.000000\n0.000000 0.000000 29.067655\nK Li H S O\n16 4 12 16 64\ndirect\n0.014135 0.490387 0.773952 K\n0.985865 0.509613 0.273952 K\n0.490387 0.985865 0.523952 K\n0.509613 0.014135 0.023952 K\n0.400149 0.374280 0.647816 K\n0.599851 0.625720 0.147816 K\n0.374280 0.599851 0.397816 K\n0.625720 0.400149 0.897816 K\n0.920203 0.903136 0.884076 K\n0.079797 0.096864 0.384076 K\n0.903136 0.079797 0.634076 K\n0.096864 0.920203 0.134076 K\n0.506613 0.787125 0.783569 K\n0.493387 0.212875 0.283569 K\n0.787125 0.493387 0.533569 K\n0.212875 0.506613 0.033569 K\n0.264320 0.148477 0.834573 Li\n0.735680 0.851523 0.334573 Li\n0.148477 0.735680 0.584573 Li\n0.851523 0.264320 0.084573 Li\n0.704639 0.694176 0.691153 H\n0.295361 0.305824 0.191153 H\n0.694176 0.295361 0.441153 H\n0.305824 0.704639 0.941153 H\n0.215410 0.942139 0.706437 H\n0.784590 0.057861 0.206437 H\n0.942139 0.784590 0.456437 H\n0.057861 0.215410 0.956437 H\n0.722282 0.184837 0.729948 H\n0.277718 0.815163 0.229948 H\n0.184837 0.277718 0.479948 H\n0.815163 0.722282 0.979948 H\n0.895013 0.543835 0.649879 S\n0.104987 0.456165 0.149879 S\n0.543835 0.104987 0.399879 S\n0.456165 0.895013 0.899879 S\n0.428661 0.890098 0.651188 S\n0.571339 0.109902 0.151188 S\n0.890098 0.571339 0.401188 S\n0.109902 0.428661 0.901188 S\n0.990510 0.980688 0.766912 S\n0.009490 0.019312 0.266912 S\n0.980688 0.009490 0.516912 S\n0.019312 0.990510 0.016912 S\n0.523970 0.325257 0.771925 S\n0.476030 0.674743 0.271925 S\n0.325257 0.476030 0.521925 S\n0.674743 0.523970 0.021925 S\n0.817049 0.620315 0.696640 O\n0.182951 0.379685 0.196640 O\n0.620315 0.182951 0.446640 O\n0.379685 0.817049 0.946640 O\n0.757359 0.431199 0.628733 O\n0.242641 0.568801 0.128733 O\n0.431199 0.242641 0.378733 O\n0.568801 0.757359 0.878733 O\n0.051337 0.443215 0.664226 O\n0.948663 0.556785 0.164226 O\n0.443215 0.948663 0.414226 O\n0.556785 0.051337 0.914226 O\n0.935496 0.699724 0.620766 O\n0.064504 0.300276 0.120766 O\n0.699724 0.064504 0.370766 O\n0.300276 0.935496 0.870766 O\n0.264783 0.989435 0.671899 O\n0.735217 0.010565 0.171899 O\n0.989435 0.735217 0.421899 O\n0.010565 0.264783 0.921899 O\n0.363959 0.748344 0.620204 O\n0.636041 0.251656 0.120204 O\n0.748344 0.636041 0.370204 O\n0.251656 0.363959 0.870204 O\n0.528166 0.812365 0.690348 O\n0.471834 0.187635 0.190348 O\n0.812365 0.471834 0.440348 O\n0.187635 0.528166 0.940348 O\n0.530167 0.025217 0.625758 O\n0.469833 0.974783 0.125758 O\n0.025217 0.469833 0.375758 O\n0.974783 0.530167 0.875758 O\n0.045623 0.114747 0.801821 O\n0.954377 0.885253 0.301821 O\n0.114747 0.954377 0.551821 O\n0.885253 0.045623 0.051821 O\n0.879054 0.843172 0.788788 O\n0.120946 0.156828 0.288788 O\n0.843172 0.120946 0.538788 O\n0.156828 0.879054 0.038788 O\n0.897214 0.072414 0.728236 O\n0.102786 0.927586 0.228236 O\n0.072414 0.102786 0.478236 O\n0.927586 0.897214 0.978236 O\n0.154961 0.889808 0.747135 O\n0.845039 0.110192 0.247135 O\n0.889808 0.845039 0.497135 O\n0.110192 0.154961 0.997135 O\n0.657545 0.434205 0.795899 O\n0.342455 0.565795 0.295899 O\n0.434205 0.342455 0.545899 O\n0.565795 0.657545 0.045899 O\n0.608563 0.258863 0.724919 O\n0.391437 0.741137 0.224919 O\n0.258863 0.391437 0.474919 O\n0.741137 0.608563 0.974919 O\n0.478510 0.163867 0.798310 O\n0.521490 0.836133 0.298310 O\n0.163867 0.521490 0.548310 O\n0.836133 0.478510 0.048310 O\n0.368852 0.428372 0.757192 O\n0.631148 0.571628 0.257192 O\n0.428372 0.631148 0.507192 O\n0.571628 0.368852 0.007192 O\n",
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"elements": [
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],
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"formula_full": "K16 Li4 H12 S16 O64",
"formula_reduced": "K4LiH3(SO4)4",
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"spacegroup": 76
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{
"id": "mp-28955",
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"structure_string": "Mg6 B2 N6\n1.0\n1.782274 -3.086989 0.000000\n1.782274 3.086989 0.000000\n0.000000 0.000000 16.160815\nMg B N\n6 2 6\ndirect\n0.333333 0.666667 0.377503 Mg\n0.666667 0.333333 0.877503 Mg\n0.666667 0.333333 0.622497 Mg\n0.333333 0.666667 0.122497 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.416631 N\n0.000000 0.000000 0.916631 N\n0.000000 0.000000 0.583369 N\n0.000000 0.000000 0.083369 N\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:46:07.520938Z",
"structure_string": "Cr1 Ir1 Ru1\n1.0\n0.000000 2.921541 2.921541\n2.921541 0.000000 2.921541\n2.921541 2.921541 0.000000\nCr Ir Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ir\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1233356",
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"structure_string": "Rb4 Mg1 Se4 O14\n1.0\n7.472322 4.309821 -0.444345\n7.108729 -3.637024 -0.387091\n-0.096854 0.026553 -8.177499\nRb Mg Se O\n4 1 4 14\ndirect\n0.180977 0.498948 0.370768 Rb\n0.440701 0.845226 0.143724 Rb\n0.679362 0.543985 0.577481 Rb\n0.660231 0.076052 0.824474 Rb\n0.066650 0.381186 0.854192 Mg\n0.706387 0.060077 0.359194 Se\n0.888038 0.310243 0.112174 Se\n0.219142 0.995608 0.652852 Se\n0.178360 0.645880 0.892712 Se\n0.604173 0.251493 0.488004 O\n0.807440 0.419146 0.920743 O\n0.296556 0.883248 0.475298 O\n0.271577 0.627751 0.072789 O\n0.563133 0.104672 0.209182 O\n0.796554 0.491260 0.250296 O\n0.391306 0.914257 0.781732 O\n0.289493 0.415744 0.801585 O\n0.776619 0.846347 0.462344 O\n0.115671 0.235941 0.076774 O\n0.105827 0.248941 0.634911 O\n0.966198 0.675853 0.918211 O\n0.907271 0.027029 0.274996 O\n0.054999 0.959445 0.737233 O\n",
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{
"id": "mp-760207",
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"structure_string": "Na4 Li8 Co4 C8 S2 O32\n1.0\n0.000000 6.938815 6.956556\n6.624022 0.000000 6.956556\n6.624022 6.938815 0.000000\nNa Li Co C S O\n4 8 4 8 2 32\ndirect\n0.472072 0.472072 0.027928 Na\n0.222072 0.222072 0.777928 Na\n0.027928 0.027928 0.472072 Na\n0.777928 0.777928 0.222072 Na\n0.943102 0.291736 0.152639 Li\n0.637477 0.097361 0.958264 Li\n0.152639 0.612523 0.943102 Li\n0.958264 0.306898 0.637477 Li\n0.291736 0.943102 0.612523 Li\n0.097361 0.637477 0.306898 Li\n0.612523 0.152639 0.291736 Li\n0.306898 0.958264 0.097361 Li\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.851297 0.461596 0.839288 C\n0.402181 0.410712 0.788404 C\n0.461596 0.851297 0.847819 C\n0.839288 0.847819 0.851297 C\n0.410712 0.402181 0.398703 C\n0.788404 0.398703 0.402181 C\n0.847819 0.839288 0.461596 C\n0.398703 0.788404 0.410712 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.063959 0.810023 0.060642 O\n0.717836 0.837887 0.997485 O\n0.810023 0.063959 0.065376 O\n0.060642 0.065376 0.063959 O\n0.446792 0.997485 0.837887 O\n0.065376 0.060642 0.810023 O\n0.831727 0.464682 0.982223 O\n0.528632 0.267777 0.785318 O\n0.729662 0.465440 0.818124 O\n0.263226 0.431876 0.784560 O\n0.465440 0.729662 0.986774 O\n0.997485 0.446792 0.717836 O\n0.431876 0.263226 0.520338 O\n0.412113 0.532164 0.803208 O\n0.982223 0.721368 0.831727 O\n0.785318 0.418273 0.528632 O\n0.464682 0.831727 0.721368 O\n0.267777 0.528632 0.418273 O\n0.837887 0.717836 0.446792 O\n0.818124 0.986774 0.729662 O\n0.252515 0.803208 0.532164 O\n0.784560 0.520338 0.263226 O\n0.986774 0.818124 0.465440 O\n0.520338 0.784560 0.431876 O\n0.721368 0.982223 0.464682 O\n0.418273 0.785318 0.267777 O\n0.184624 0.189358 0.439977 O\n0.803208 0.252515 0.412113 O\n0.189358 0.184624 0.186041 O\n0.439977 0.186041 0.184624 O\n0.532164 0.412113 0.252515 O\n0.186041 0.439977 0.189358 O\n",
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],
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"density_atomic": 0.09069777593280882,
"volume": 639.4864637360881,
"volume_molar": 6.639788790919583,
"formula_full": "Na4 Li8 Co4 C8 S2 O32",
"formula_reduced": "Na2Li4Co2C4SO16",
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