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{
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{
"id": "mp-1173694",
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"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.691221 5.392746 0.000000\n-4.691221 5.392746 0.000000\n0.000000 4.375638 15.295935\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.880478 0.818168 0.160036 Na\n0.468266 0.531734 0.000000 Na\n0.181832 0.119522 0.839964 Na\n0.806315 0.837465 0.667683 Ca\n0.514529 0.485471 0.500000 Ca\n0.162535 0.193685 0.332317 Ca\n0.185159 0.459729 0.670131 Mg\n0.148554 0.851446 0.500000 Mg\n0.540271 0.814841 0.329869 Mg\n0.515799 0.162333 0.166419 Cr\n0.824514 0.175486 0.000000 Cr\n0.837667 0.484201 0.833581 Cr\n0.339373 0.799947 0.657391 Si\n0.861220 0.304884 0.673577 Si\n0.470330 0.016873 0.490693 Si\n0.983127 0.529670 0.509307 Si\n0.695116 0.138780 0.326423 Si\n0.200053 0.660627 0.342609 Si\n0.797008 0.366235 0.160675 Si\n0.321612 0.870688 0.174666 Si\n0.019138 0.466350 0.993817 Si\n0.533650 0.980862 0.006183 Si\n0.129312 0.678388 0.825334 Si\n0.633765 0.202992 0.839325 Si\n0.683368 0.172684 0.733885 O\n0.070835 0.206287 0.687085 O\n0.130925 0.824485 0.628474 O\n0.843840 0.513053 0.705836 O\n0.436889 0.586058 0.643384 O\n0.484312 0.970418 0.599221 O\n0.837666 0.359061 0.566548 O\n0.885304 0.740787 0.526060 O\n0.494571 0.808866 0.460541 O\n0.191134 0.505429 0.539459 O\n0.259213 0.114696 0.473940 O\n0.640939 0.162334 0.433452 O\n0.029582 0.515688 0.400779 O\n0.413942 0.563111 0.356616 O\n0.486947 0.156160 0.294164 O\n0.175515 0.869075 0.371526 O\n0.793713 0.929165 0.312915 O\n0.827316 0.316632 0.266115 O\n0.185914 0.702382 0.234786 O\n0.240086 0.092598 0.188460 O\n0.810919 0.154020 0.130004 O\n0.535368 0.862701 0.199736 O\n0.576192 0.440953 0.149396 O\n0.966936 0.498218 0.098620 O\n0.362717 0.850430 0.068196 O\n0.756027 0.902517 0.014697 O\n0.808158 0.474129 0.963588 O\n0.525871 0.191842 0.036412 O\n0.097483 0.243973 0.985303 O\n0.149570 0.637283 0.931804 O\n0.501782 0.033064 0.901380 O\n0.559047 0.423808 0.850604 O\n0.137299 0.464632 0.800264 O\n0.845980 0.189081 0.869996 O\n0.907402 0.759914 0.811540 O\n0.297618 0.814086 0.765214 O\n",
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"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
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"updated_at": "2021-11-28T01:36:20.741000Z",
"spacegroup": 5
},
{
"id": "mp-1221259",
"created_at": "2022-09-04T14:42:22.297112Z",
"structure_string": "Na3 Ca1 Mg1 Cr3 Si8 O24\n1.0\n8.880720 0.000000 0.000000\n0.000000 5.330280 0.000000\n0.000000 2.450966 9.321408\nNa Ca Mg Cr Si O\n3 1 1 3 8 24\ndirect\n0.797761 0.500000 0.500000 Na\n0.303207 0.000000 0.000000 Na\n0.696831 0.500000 0.000000 Na\n0.202266 0.000000 0.500000 Ca\n0.411779 0.500000 0.500000 Mg\n0.903349 0.000000 0.000000 Cr\n0.593254 0.000000 0.500000 Cr\n0.095471 0.500000 0.000000 Cr\n0.090451 0.690564 0.288719 Si\n0.591988 0.189323 0.790449 Si\n0.090451 0.309436 0.711281 Si\n0.591988 0.810677 0.209551 Si\n0.905977 0.808328 0.710342 Si\n0.410525 0.308402 0.207626 Si\n0.905977 0.191672 0.289658 Si\n0.410525 0.691598 0.792374 Si\n0.251532 0.701896 0.360750 O\n0.756549 0.195003 0.860924 O\n0.251532 0.298104 0.639250 O\n0.756549 0.804997 0.139076 O\n0.743452 0.802614 0.639489 O\n0.243827 0.305384 0.140638 O\n0.743452 0.197386 0.360511 O\n0.243827 0.694616 0.859362 O\n0.077743 0.773475 0.112588 O\n0.584420 0.266530 0.615338 O\n0.077743 0.226525 0.887412 O\n0.584420 0.733470 0.384662 O\n0.920498 0.725988 0.886323 O\n0.417185 0.216931 0.384069 O\n0.920498 0.274012 0.113677 O\n0.417185 0.783069 0.615931 O\n0.013314 0.398886 0.351270 O\n0.511913 0.902090 0.853943 O\n0.013314 0.601114 0.648730 O\n0.511913 0.097910 0.146057 O\n0.989440 0.094519 0.648577 O\n0.489227 0.596788 0.149747 O\n0.989440 0.905481 0.351423 O\n0.489227 0.403212 0.850253 O\n",
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"elements": [
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"formula_full": "Na3 Ca1 Mg1 Cr3 Si8 O24",
"formula_reduced": "Na3CaMgCr3(SiO3)8",
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"updated_at": "2021-11-28T01:35:47.592000Z",
"spacegroup": 3
},
{
"id": "mp-1221089",
"created_at": "2022-09-04T14:42:14.180721Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n4.425105 4.849260 0.000000\n-4.425105 4.849260 0.000000\n0.000000 1.590380 5.076192\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.299541 0.700459 0.500000 Na\n0.699083 0.300917 0.000000 Ca\n0.909987 0.090013 0.500000 Mg\n0.098776 0.901224 0.000000 Al\n0.805788 0.622616 0.471006 Si\n0.377384 0.194212 0.528994 Si\n0.195754 0.384471 0.017735 Si\n0.615529 0.804246 0.982265 Si\n0.893564 0.388046 0.561063 O\n0.611954 0.106436 0.438937 O\n0.105038 0.622209 0.947980 O\n0.377791 0.894962 0.052020 O\n0.973079 0.807840 0.361246 O\n0.192160 0.026921 0.638754 O\n0.034094 0.193508 0.096958 O\n0.806492 0.965906 0.903042 O\n0.656789 0.629628 0.250844 O\n0.370372 0.343211 0.749156 O\n0.334312 0.357486 0.250378 O\n0.642514 0.665688 0.749622 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
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"volume": 217.8547764513038,
"volume_molar": 6.559760645140424,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
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{
"id": "mp-720244",
"created_at": "2022-09-04T14:46:15.749315Z",
"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n7.955820 0.000000 0.000000\n0.000000 7.583996 0.000000\n0.000000 2.057817 8.680488\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.189365 0.634999 0.054237 Na\n0.810635 0.134999 0.054237 Na\n0.166091 0.011786 0.231701 Ca\n0.833909 0.511786 0.231701 Ca\n0.130404 0.420068 0.800837 Mg\n0.869596 0.920068 0.800837 Mg\n0.117236 0.528901 0.431746 Al\n0.882764 0.028901 0.431746 Al\n0.223696 0.027055 0.829747 Si\n0.367963 0.224956 0.527027 Si\n0.776304 0.527055 0.829747 Si\n0.632037 0.724956 0.527027 Si\n0.471683 0.354076 0.036381 Si\n0.528317 0.854076 0.036381 Si\n0.760378 0.318510 0.576873 Si\n0.239622 0.818510 0.576873 Si\n0.936061 0.389623 0.474572 O\n0.063939 0.889623 0.474572 O\n0.739143 0.715292 0.700343 O\n0.384232 0.993578 0.951708 O\n0.061654 0.678913 0.256499 O\n0.260857 0.215292 0.700343 O\n0.790593 0.347403 0.759022 O\n0.615768 0.493578 0.951708 O\n0.938346 0.178913 0.256499 O\n0.714387 0.888941 0.977507 O\n0.209407 0.847403 0.759022 O\n0.285613 0.388941 0.977507 O\n0.709801 0.892434 0.403610 O\n0.160446 0.596937 0.608583 O\n0.947705 0.544304 0.921622 O\n0.290199 0.392434 0.403610 O\n0.839554 0.096937 0.608583 O\n0.536521 0.181020 0.151617 O\n0.435963 0.731968 0.571730 O\n0.052295 0.044304 0.921622 O\n0.463479 0.681020 0.151617 O\n0.564037 0.231968 0.571730 O\n0.325110 0.034336 0.481740 O\n0.674890 0.534336 0.481740 O\n",
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"formula_full": "Na2 Ca2 Mg2 Al2 Si8 O24",
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{
"id": "mp-1256265",
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"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n9.072327 0.000000 -2.347541\n0.000000 7.844012 0.000000\n-0.298649 0.000000 7.641710\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.067896 0.792558 0.387700 Na\n0.067896 0.207442 0.887700 Na\n0.201071 0.848675 0.996062 Ca\n0.201071 0.151325 0.496062 Ca\n0.787189 0.875068 0.579596 Mg\n0.787189 0.124932 0.079596 Mg\n0.431050 0.888234 0.441582 Al\n0.431050 0.111766 0.941582 Al\n0.836084 0.787777 0.989075 Si\n0.559103 0.621588 0.759235 Si\n0.836084 0.212223 0.489075 Si\n0.559103 0.378412 0.259235 Si\n0.007038 0.547316 0.689887 Si\n0.007038 0.452684 0.189887 Si\n0.577696 0.224337 0.656359 Si\n0.577696 0.775663 0.156359 Si\n0.443663 0.079853 0.572091 O\n0.443663 0.920147 0.072091 O\n0.734294 0.282523 0.287345 O\n0.941665 0.636889 0.117368 O\n0.245800 0.913988 0.301108 O\n0.734294 0.717477 0.787345 O\n0.743268 0.140101 0.627774 O\n0.941665 0.363111 0.617368 O\n0.245800 0.086012 0.801108 O\n0.943955 0.290883 0.074313 O\n0.743268 0.859899 0.127774 O\n0.943955 0.709117 0.574313 O\n0.443641 0.293877 0.084241 O\n0.602884 0.868774 0.375857 O\n0.939580 0.060560 0.454534 O\n0.443641 0.706123 0.584241 O\n0.602884 0.131226 0.875857 O\n0.121023 0.554371 0.885230 O\n0.592923 0.581334 0.258231 O\n0.939580 0.939440 0.954534 O\n0.121023 0.445629 0.385230 O\n0.592923 0.418666 0.758231 O\n0.527281 0.670222 0.947313 O\n0.527281 0.329778 0.447313 O\n",
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"formula_full": "Na2 Ca2 Mg2 Al2 Si8 O24",
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{
"id": "mp-720948",
"created_at": "2022-09-04T14:45:24.846826Z",
"structure_string": "Na4 Ca8 Lu4 Si8 O28 F8\n1.0\n9.278411 0.000000 0.000000\n-2.982483 8.945684 0.000000\n-0.369461 -1.185068 10.120303\nNa Ca Lu Si O F\n4 8 4 8 28 8\ndirect\n0.270872 0.683020 0.025665 Na\n0.431065 0.013226 0.688839 Na\n0.756130 0.916776 0.554353 Na\n0.824063 0.418315 0.940666 Na\n0.164948 0.316956 0.631627 Ca\n0.281521 0.173204 0.385367 Ca\n0.504687 0.453156 0.849386 Ca\n0.452910 0.102255 0.055175 Ca\n0.484448 0.472715 0.182938 Ca\n0.462164 0.845517 0.323946 Ca\n0.017182 0.802622 0.421046 Ca\n0.897065 0.144050 0.114400 Ca\n0.040047 0.910335 0.824578 Lu\n0.491965 0.611368 0.548863 Lu\n0.633095 0.826205 0.920465 Lu\n0.627699 0.312539 0.497598 Lu\n0.208653 0.701012 0.639790 Si\n0.046892 0.915041 0.114878 Si\n0.141074 0.285623 0.919869 Si\n0.180503 0.511841 0.365375 Si\n0.765939 0.582540 0.690685 Si\n0.814365 0.655879 0.139817 Si\n0.829884 0.128584 0.802295 Si\n0.902577 0.248141 0.387690 Si\n0.000972 0.760910 0.196771 O\n0.118499 0.618453 0.481265 O\n0.032197 0.356296 0.302517 O\n0.058108 0.117626 0.953624 O\n0.276331 0.612084 0.260612 O\n0.286557 0.580590 0.687443 O\n0.285143 0.433932 0.445646 O\n0.468562 0.928127 0.907840 O\n0.105829 0.067176 0.214646 O\n0.272026 0.301256 0.819078 O\n0.164517 0.888779 0.005712 O\n0.423125 0.254962 0.583444 O\n0.504503 0.643719 0.009504 O\n0.488405 0.823052 0.536228 O\n0.494816 0.284082 0.313155 O\n0.636044 0.665177 0.741498 O\n0.601126 0.681579 0.329351 O\n0.756677 0.157415 0.938165 O\n0.763372 0.739645 0.295079 O\n0.832098 0.955276 0.772393 O\n0.654593 0.052464 0.221317 O\n0.715158 0.557633 0.528986 O\n0.738054 0.205434 0.295188 O\n0.712488 0.418297 0.740100 O\n0.874974 0.892385 0.039703 O\n0.941022 0.686347 0.731248 O\n0.893619 0.317692 0.531622 O\n0.988706 0.264960 0.787281 O\n0.063625 0.000347 0.592069 F\n0.086792 0.428680 0.992322 F\n0.271243 0.325077 0.063455 F\n0.708019 0.122373 0.672802 F\n0.263468 0.924862 0.384408 F\n0.561353 0.334238 0.010189 F\n0.811643 0.489754 0.199131 F\n0.916588 0.078405 0.390894 F\n",
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"formula_full": "Na4 Ca8 Lu4 Si8 O28 F8",
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{
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"elements": [
"Na",
"Ca",
"Al",
"Si",
"S",
"O"
],
"chemical_system": "Al-Ca-Na-O-S-Si",
"density": 2.528888104301875,
"density_atomic": 0.07312624001042375,
"volume": 369.22450814032413,
"volume_molar": 8.235266518751102,
"formula_full": "Na3 Ca1 Al3 Si3 S1 O16",
"formula_reduced": "Na3CaAl3Si3SO16",
"formula_anonymous": "ABC3D3E3F16",
"energy": -82.88614686000001,
"energy_per_atom": -3.0698572911111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.89414686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2981036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.574000Z",
"spacegroup": 1
}
]
}