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{
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{
"id": "mp-1111241",
"created_at": "2022-09-04T14:48:28.538856Z",
"structure_string": "K2 Na1 Au1 Br6\n1.0\n0.000000 5.528849 5.528849\n5.528849 0.000000 5.528849\n5.528849 5.528849 0.000000\nK Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.759665 0.240335 0.240335 Br\n0.240335 0.240335 0.759665 Br\n0.240335 0.759665 0.759665 Br\n0.240335 0.759665 0.240335 Br\n0.759665 0.240335 0.759665 Br\n0.759665 0.759665 0.240335 Br\n",
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},
{
"id": "mp-1650315",
"created_at": "2022-09-04T14:48:28.539674Z",
"structure_string": "Li16 Fe4 B8 O24\n1.0\n-0.022727 -0.018868 3.324967\n9.382848 7.961908 -0.106983\n-9.367541 7.943539 0.020890\nLi Fe B O\n16 4 8 24\ndirect\n0.495294 0.113505 0.055306 Li\n0.505446 0.613637 0.556316 Li\n0.990095 0.555353 0.113748 Li\n0.008360 0.055723 0.613167 Li\n0.991770 0.444214 0.886790 Li\n0.010001 0.944517 0.386213 Li\n0.494710 0.886347 0.943598 Li\n0.504264 0.386597 0.444751 Li\n0.992767 0.103436 0.898036 Li\n0.004371 0.603064 0.399100 Li\n0.481996 0.398502 0.103402 Li\n0.503612 0.898881 0.602566 Li\n0.496681 0.601113 0.897439 Li\n0.517849 0.101307 0.396676 Li\n0.995686 0.897006 0.100782 Li\n0.006876 0.396561 0.602013 Li\n0.000382 0.750134 0.749931 Fe\n0.500305 0.750124 0.249979 Fe\n0.999646 0.250010 0.250262 Fe\n0.500215 0.249902 0.749992 Fe\n0.486451 0.481375 0.282774 B\n0.488430 0.981380 0.781963 B\n0.983715 0.282510 0.981513 B\n0.013415 0.782262 0.481371 B\n0.986880 0.717777 0.018632 B\n0.016073 0.217453 0.518458 B\n0.511520 0.518661 0.718031 B\n0.513421 0.018593 0.217253 B\n0.474687 0.364423 0.252724 O\n0.477487 0.864534 0.751673 O\n0.970321 0.252580 0.864323 O\n0.025644 0.751785 0.364296 O\n0.974810 0.748335 0.135703 O\n0.029615 0.247401 0.635613 O\n0.522798 0.635517 0.748301 O\n0.524683 0.135511 0.247439 O\n0.004001 0.200356 0.046253 O\n0.012784 0.700539 0.546985 O\n0.485586 0.546292 0.200406 O\n0.505423 0.046488 0.699662 O\n0.494689 0.453555 0.800317 O\n0.514553 0.953579 0.299577 O\n0.987374 0.799494 0.952980 O\n0.995501 0.299604 0.453679 O\n0.500289 0.526396 0.392103 O\n0.486728 0.026426 0.891269 O\n0.981111 0.391537 0.026786 O\n0.001876 0.891483 0.525959 O\n0.998398 0.608556 0.974084 O\n0.018767 0.108423 0.473188 O\n0.512875 0.473585 0.608703 O\n0.499771 0.973658 0.107914 O\n",
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"elements": [
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],
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"density": 2.695979981157228,
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"volume": 495.7691990382144,
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"formula_full": "Li16 Fe4 B8 O24",
"formula_reduced": "Li4Fe(BO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -363.29412113,
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"updated_at": "2021-11-28T01:39:23.565000Z",
"spacegroup": 2
},
{
"id": "mp-4907",
"created_at": "2022-09-04T14:48:28.541079Z",
"structure_string": "Na12 Sn4 S14\n1.0\n5.409057 4.785328 0.000000\n-5.409057 4.785328 0.000000\n0.000000 3.979887 14.814950\nNa Sn S\n12 4 14\ndirect\n0.951342 0.238832 0.427328 Na\n0.761168 0.048658 0.072672 Na\n0.048658 0.761168 0.572672 Na\n0.238832 0.951342 0.927328 Na\n0.503719 0.961861 0.636421 Na\n0.038139 0.496281 0.863579 Na\n0.431590 0.568410 0.250000 Na\n0.568410 0.431590 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.496281 0.038139 0.363579 Na\n0.961861 0.503719 0.136421 Na\n0.248264 0.070529 0.137376 Sn\n0.929471 0.751736 0.362624 Sn\n0.751736 0.929471 0.862624 Sn\n0.070529 0.248264 0.637376 Sn\n0.770947 0.311311 0.603644 S\n0.229053 0.688689 0.396356 S\n0.857036 0.733610 0.983117 S\n0.266390 0.142964 0.516883 S\n0.142964 0.266390 0.016883 S\n0.733610 0.857036 0.483117 S\n0.759873 0.488352 0.318771 S\n0.511648 0.240127 0.181229 S\n0.240127 0.511648 0.681229 S\n0.488352 0.759873 0.818771 S\n0.953904 0.046096 0.250000 S\n0.046096 0.953904 0.750000 S\n0.311311 0.770947 0.103644 S\n0.688689 0.229053 0.896356 S\n",
"nsites": 30,
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"elements": [
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"chemical_system": "Na-S-Sn",
"density": 2.5973588661070237,
"density_atomic": 0.03911630286252303,
"volume": 766.9436476508807,
"volume_molar": 15.39547533713816,
"formula_full": "Na12 Sn4 S14",
"formula_reduced": "Na6Sn2S7",
"formula_anonymous": "A2B6C7",
"energy": -124.02622368000002,
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"updated_at": "2021-11-28T01:39:23.428000Z",
"spacegroup": 15
},
{
"id": "mp-758323",
"created_at": "2022-09-04T14:48:28.543095Z",
"structure_string": "Li2 Ti3 Co1 P6 O24\n1.0\n7.513244 -4.281137 0.000000\n7.513244 4.281137 0.000000\n5.073800 0.000000 7.002394\nLi Ti Co P O\n2 3 1 6 24\ndirect\n0.010169 0.010169 0.010169 Li\n0.500105 0.500105 0.500105 Li\n0.643684 0.643684 0.643684 Ti\n0.858761 0.858761 0.858761 Ti\n0.357284 0.357284 0.357284 Ti\n0.142646 0.142646 0.142646 Co\n0.530332 0.962168 0.251008 P\n0.251008 0.530332 0.962168 P\n0.962168 0.251008 0.530332 P\n0.041025 0.758035 0.455178 P\n0.758035 0.455178 0.041025 P\n0.455178 0.041025 0.758035 P\n0.297566 0.498257 0.128610 O\n0.128610 0.297566 0.498257 O\n0.498257 0.128610 0.297566 O\n0.720838 0.943267 0.081405 O\n0.557326 0.772117 0.420311 O\n0.362576 0.986368 0.214841 O\n0.081405 0.720838 0.943267 O\n0.420311 0.557326 0.772117 O\n0.772117 0.420311 0.557326 O\n0.003046 0.801448 0.625114 O\n0.053888 0.928333 0.265790 O\n0.801448 0.625114 0.003046 O\n0.214841 0.362576 0.986368 O\n0.943267 0.081405 0.720838 O\n0.986368 0.214841 0.362576 O\n0.230132 0.587566 0.435060 O\n0.587566 0.435060 0.230132 O\n0.928333 0.265790 0.053888 O\n0.625114 0.003046 0.801448 O\n0.435060 0.230132 0.587566 O\n0.265790 0.053888 0.928333 O\n0.494224 0.872719 0.708807 O\n0.872719 0.708807 0.494224 O\n0.708807 0.494224 0.872719 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.898300998157163,
"density_atomic": 0.07991703130944984,
"volume": 450.4671834042859,
"volume_molar": 7.535491072837071,
"formula_full": "Li2 Ti3 Co1 P6 O24",
"formula_reduced": "Li2Ti3Co(PO4)6",
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},
{
"id": "mp-1219689",
"created_at": "2022-09-04T14:48:28.548134Z",
"structure_string": "Rb24 Cu4 Ag4 O16\n1.0\n9.144978 0.000000 0.000000\n0.000000 9.144978 0.000000\n0.000000 0.000000 14.385692\nRb Cu Ag O\n24 4 4 16\ndirect\n0.033999 0.061677 0.748047 Rb\n0.966001 0.938323 0.248047 Rb\n0.061677 0.966001 0.498047 Rb\n0.938323 0.033999 0.998047 Rb\n0.439969 0.463925 0.751480 Rb\n0.560031 0.536075 0.251480 Rb\n0.463925 0.560031 0.501480 Rb\n0.536075 0.439969 0.001480 Rb\n0.447389 0.055080 0.749879 Rb\n0.552611 0.944920 0.249879 Rb\n0.055080 0.552611 0.499879 Rb\n0.944920 0.447389 0.999879 Rb\n0.026398 0.472319 0.749892 Rb\n0.973602 0.527681 0.249892 Rb\n0.472319 0.973602 0.499892 Rb\n0.527681 0.026398 0.999892 Rb\n0.341887 0.263604 0.358734 Rb\n0.658113 0.736396 0.858734 Rb\n0.263604 0.658113 0.108734 Rb\n0.736396 0.341887 0.608734 Rb\n0.236440 0.153603 0.141272 Rb\n0.763560 0.846397 0.641272 Rb\n0.153603 0.763560 0.891272 Rb\n0.846397 0.236440 0.391272 Rb\n0.762667 0.738532 0.084350 Cu\n0.237333 0.261468 0.584350 Cu\n0.738532 0.237333 0.834350 Cu\n0.261468 0.762667 0.334350 Cu\n0.760676 0.737195 0.415460 Ag\n0.239324 0.262805 0.915460 Ag\n0.737195 0.239324 0.165460 Ag\n0.262805 0.760676 0.665460 Ag\n0.735519 0.436346 0.830978 O\n0.264481 0.563654 0.330978 O\n0.436346 0.264481 0.580978 O\n0.563654 0.735519 0.080978 O\n0.039970 0.763100 0.669278 O\n0.960030 0.236900 0.169278 O\n0.763100 0.960030 0.419278 O\n0.236900 0.039970 0.919278 O\n0.486344 0.759741 0.666531 O\n0.513656 0.240259 0.166531 O\n0.759741 0.513656 0.416531 O\n0.240259 0.486344 0.916531 O\n0.738331 0.037309 0.834100 O\n0.261669 0.962691 0.334100 O\n0.037309 0.261669 0.584100 O\n0.962691 0.738331 0.084100 O\n",
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"formula_full": "Rb24 Cu4 Ag4 O16",
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"spacegroup": 76
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{
"id": "mp-1196095",
"created_at": "2022-09-04T14:48:28.552646Z",
"structure_string": "Ca6 S6 O27\n1.0\n3.519686 -6.096275 0.000000\n3.519686 6.096275 0.000000\n0.000000 0.000000 12.754849\nCa S O\n6 6 27\ndirect\n0.999474 0.475113 0.669975 Ca\n0.475640 0.000526 0.003308 Ca\n0.524887 0.524360 0.336641 Ca\n0.993897 0.459688 0.169136 Ca\n0.465791 0.006103 0.502469 Ca\n0.540312 0.534209 0.835802 Ca\n0.458610 0.992749 0.253319 S\n0.534139 0.541390 0.586652 S\n0.007251 0.465861 0.919985 S\n0.467808 0.003310 0.752666 S\n0.996690 0.464498 0.419333 S\n0.535502 0.532192 0.085999 S\n0.409138 0.133804 0.323065 O\n0.724667 0.590862 0.656399 O\n0.866196 0.275333 0.989732 O\n0.278059 0.852799 0.686795 O\n0.147201 0.425260 0.353462 O\n0.574740 0.721941 0.020129 O\n0.525005 0.867738 0.324228 O\n0.342733 0.474995 0.657561 O\n0.132262 0.657267 0.990894 O\n0.647488 0.144501 0.678931 O\n0.855499 0.502987 0.345598 O\n0.497013 0.352512 0.012265 O\n0.266402 0.846195 0.187737 O\n0.579792 0.733598 0.521070 O\n0.153805 0.420208 0.854403 O\n0.411062 0.133788 0.824685 O\n0.866212 0.277275 0.491352 O\n0.722725 0.588938 0.158019 O\n0.639517 0.130827 0.179253 O\n0.491310 0.360483 0.512587 O\n0.869173 0.508690 0.845920 O\n0.539299 0.878610 0.822744 O\n0.121390 0.660689 0.489410 O\n0.339311 0.460701 0.156077 O\n0.032509 0.113427 0.127365 O\n0.080918 0.967491 0.460699 O\n0.886573 0.919082 0.794032 O\n",
"nsites": 39,
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"volume": 547.3609208576931,
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"formula_full": "Ca6 S6 O27",
"formula_reduced": "Ca2S2O9",
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"energy": -259.9260729,
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{
"id": "mp-770508",
"created_at": "2022-09-04T14:48:28.553399Z",
"structure_string": "Li4 Ti3 Mn3 Fe2 O16\n1.0\n5.887028 0.000000 0.000000\n-2.887610 5.190148 0.000000\n-0.016958 -0.091848 9.591379\nLi Ti Mn Fe O\n4 3 3 2 16\ndirect\n0.326477 0.667720 0.890251 Li\n0.001966 0.002381 0.995447 Li\n0.005856 0.994970 0.496719 Li\n0.667311 0.328889 0.395286 Li\n0.168715 0.339864 0.216328 Ti\n0.659257 0.832572 0.215669 Ti\n0.831904 0.171900 0.714066 Ti\n0.166973 0.829139 0.212151 Mn\n0.341003 0.168945 0.713792 Mn\n0.827071 0.660064 0.715596 Mn\n0.335836 0.669291 0.492599 Fe\n0.657975 0.338307 0.989669 Fe\n0.164624 0.323302 0.602032 O\n0.487763 0.519524 0.331785 O\n0.327797 0.668648 0.106060 O\n0.004842 0.996962 0.308770 O\n0.016676 0.020180 0.810273 O\n0.679746 0.834810 0.603532 O\n0.040811 0.502168 0.345587 O\n0.493180 0.958378 0.341046 O\n0.832035 0.164981 0.104582 O\n0.179492 0.849218 0.601551 O\n0.520889 0.039249 0.835837 O\n0.956101 0.481220 0.835082 O\n0.654616 0.309813 0.603012 O\n0.326789 0.183480 0.098358 O\n0.500945 0.467101 0.836722 O\n0.823049 0.676620 0.096037 O\n",
"nsites": 28,
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"density": 3.9882116685836952,
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"volume": 293.0602366151425,
"volume_molar": 6.303035700197478,
"formula_full": "Li4 Ti3 Mn3 Fe2 O16",
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{
"id": "mp-976943",
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"structure_string": "Na1 Re3\n1.0\n0.000000 3.125462 3.125462\n3.125462 0.000000 3.125462\n3.125462 3.125462 0.000000\nNa Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Re\n0.250000 0.250000 0.250000 Re\n0.500000 0.500000 0.500000 Re\n",
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"spacegroup": 225
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{
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{
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{
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}