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{
"id": "mp-20437",
"created_at": "2022-09-04T14:43:39.824399Z",
"structure_string": "Sr2 Sm1 Cu3 Pb2 O8\n1.0\n3.853889 0.000000 0.000000\n0.000000 3.853889 0.000000\n0.000000 0.000000 16.084248\nSr Sm Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.777427 Sr\n0.000000 0.000000 0.222573 Sr\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.892947 Cu\n0.500000 0.500000 0.107053 Cu\n0.500000 0.500000 0.388080 Pb\n0.500000 0.500000 0.611920 Pb\n0.000000 0.500000 0.905423 O\n0.500000 0.000000 0.094577 O\n0.000000 0.500000 0.094577 O\n0.500000 0.000000 0.905423 O\n0.000000 0.000000 0.384345 O\n0.500000 0.500000 0.747694 O\n0.500000 0.500000 0.252306 O\n0.000000 0.000000 0.615655 O\n",
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{
"id": "mp-6440",
"created_at": "2022-09-04T14:43:39.831549Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n4.386871 3.331873 0.000000\n-4.386871 3.331873 0.000000\n0.000000 2.907759 6.510668\nCa Ti Si O\n2 2 2 10\ndirect\n0.171734 0.828266 0.250000 Ca\n0.828266 0.171734 0.750000 Ca\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.180258 0.819742 0.750000 Si\n0.819742 0.180258 0.250000 Si\n0.385548 0.812605 0.884380 O\n0.187395 0.614452 0.615620 O\n0.614452 0.187395 0.115620 O\n0.812605 0.385548 0.384380 O\n0.249327 0.122762 0.592203 O\n0.877238 0.750673 0.907797 O\n0.431113 0.568887 0.250000 O\n0.568887 0.431113 0.750000 O\n0.122762 0.249327 0.092203 O\n0.750673 0.877238 0.407797 O\n",
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"elements": [
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"volume": 190.32631909281127,
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"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:36:18.785000Z",
"spacegroup": 15
},
{
"id": "mp-705680",
"created_at": "2022-09-04T14:43:39.907545Z",
"structure_string": "La4 Mo4 O18\n1.0\n7.270955 0.000000 0.000000\n0.284533 7.284074 0.000000\n0.211001 0.059704 7.346123\nLa Mo O\n4 4 18\ndirect\n0.166279 0.388916 0.338167 La\n0.331350 0.847641 0.657924 La\n0.643995 0.639151 0.158272 La\n0.856312 0.142588 0.908114 La\n0.180469 0.826217 0.123476 Mo\n0.330667 0.323134 0.804443 Mo\n0.656860 0.174262 0.343082 Mo\n0.823177 0.666326 0.675881 Mo\n0.054629 0.654293 0.579009 O\n0.132592 0.056114 0.205034 O\n0.079518 0.887179 0.882680 O\n0.149397 0.210001 0.689026 O\n0.323418 0.724239 0.315703 O\n0.392566 0.512625 0.665215 O\n0.396838 0.772196 0.974827 O\n0.237596 0.401010 0.017992 O\n0.452950 0.075643 0.462855 O\n0.488270 0.380058 0.292697 O\n0.519064 0.165138 0.841640 O\n0.678365 0.665628 0.485134 O\n0.704414 0.984919 0.180735 O\n0.723823 0.855272 0.803590 O\n0.820313 0.328354 0.181158 O\n0.785653 0.473531 0.824693 O\n0.812905 0.173403 0.526377 O\n0.995380 0.666960 0.180078 O\n",
"nsites": 26,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.238428032012411,
"density_atomic": 0.06682659701425171,
"volume": 389.0666465397772,
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"formula_full": "La4 Mo4 O18",
"formula_reduced": "La2Mo2O9",
"formula_anonymous": "A2B2C9",
"energy": -224.8135527,
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{
"id": "mp-541875",
"created_at": "2022-09-04T14:43:39.658798Z",
"structure_string": "K12 Sn4 Se12\n1.0\n13.026131 0.000000 0.000000\n0.000000 9.051928 0.000000\n0.000000 4.023392 8.305900\nK Sn Se\n12 4 12\ndirect\n0.931342 0.712072 0.775651 K\n0.431342 0.787928 0.224349 K\n0.068658 0.287928 0.224349 K\n0.568658 0.212072 0.775651 K\n0.835481 0.986388 0.001198 K\n0.335481 0.513612 0.998802 K\n0.164519 0.013612 0.998802 K\n0.664519 0.486388 0.001198 K\n0.787822 0.188544 0.441128 K\n0.287822 0.311456 0.558872 K\n0.212178 0.811456 0.558872 K\n0.712178 0.688544 0.441128 K\n0.991962 0.371151 0.659892 Sn\n0.491962 0.128849 0.340108 Sn\n0.008038 0.628849 0.340108 Sn\n0.508038 0.871151 0.659892 Sn\n0.809094 0.379750 0.758101 Se\n0.309094 0.120250 0.241899 Se\n0.190906 0.620250 0.241899 Se\n0.690906 0.879750 0.758101 Se\n0.028910 0.096024 0.654109 Se\n0.528910 0.403976 0.345891 Se\n0.971090 0.903976 0.345891 Se\n0.471090 0.596024 0.654109 Se\n0.128814 0.430273 0.828090 Se\n0.628814 0.069727 0.171910 Se\n0.871186 0.569727 0.171910 Se\n0.371186 0.930273 0.828090 Se\n",
"nsites": 28,
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"elements": [
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"Sn",
"Se"
],
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"density": 3.2071650084037073,
"density_atomic": 0.028590042501842945,
"volume": 979.3619578633047,
"volume_molar": 21.06376987586432,
"formula_full": "K12 Sn4 Se12",
"formula_reduced": "K3SnSe3",
"formula_anonymous": "AB3C3",
"energy": -105.01248549,
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"updated_at": "2021-11-28T01:36:13.753000Z",
"spacegroup": 14
},
{
"id": "mp-1106369",
"created_at": "2022-09-04T14:43:39.667167Z",
"structure_string": "Ce4 Ge10 Rh6\n1.0\n-3.046792 5.074898 6.006602\n3.046792 -5.074898 6.006602\n3.046792 5.074898 -6.006601\nCe Ge Rh\n4 10 6\ndirect\n0.865340 0.133538 0.731802 Ce\n0.134660 0.866462 0.268198 Ce\n0.401736 0.633538 0.768198 Ce\n0.598264 0.366462 0.231802 Ce\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.223566 0.473566 0.250000 Ge\n0.776434 0.026434 0.250000 Ge\n0.776434 0.526434 0.750000 Ge\n0.223566 0.973566 0.750000 Ge\n0.058775 0.399445 0.659330 Ge\n0.941225 0.600555 0.340670 Ge\n0.740115 0.899445 0.840670 Ge\n0.259885 0.100555 0.159330 Ge\n0.000000 0.250000 0.250000 Rh\n0.000000 0.750000 0.750000 Rh\n0.251888 0.359819 0.892069 Rh\n0.748112 0.640181 0.107931 Rh\n0.467751 0.859819 0.607931 Rh\n0.532249 0.140181 0.392069 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Rh"
],
"chemical_system": "Ce-Ge-Rh",
"density": 8.511866599114665,
"density_atomic": 0.05383578171674402,
"volume": 371.5001317382115,
"volume_molar": 11.186130428430266,
"formula_full": "Ce4 Ge10 Rh6",
"formula_reduced": "Ce2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -130.26834705,
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"updated_at": "2021-11-28T01:36:18.527000Z",
"spacegroup": 72
},
{
"id": "mp-973646",
"created_at": "2022-09-04T14:43:39.677856Z",
"structure_string": "Lu2 Zn1 Hg1\n1.0\n0.000000 3.583737 3.583737\n3.583737 0.000000 3.583737\n3.583737 3.583737 0.000000\nLu Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.110770655985423,
"density_atomic": 0.04345318394406186,
"volume": 92.05309339700581,
"volume_molar": 13.858917145754889,
"formula_full": "Lu2 Zn1 Hg1",
"formula_reduced": "Lu2ZnHg",
"formula_anonymous": "ABC2",
"energy": -12.20820618,
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"spacegroup": 225
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{
"id": "mp-1246576",
"created_at": "2022-09-04T14:43:39.694047Z",
"structure_string": "Ca16 Ir4 N16\n1.0\n11.205697 0.000000 0.000000\n0.000000 3.483182 0.000000\n0.000000 0.000000 15.830069\nCa Ir N\n16 4 16\ndirect\n0.081780 0.250000 0.157268 Ca\n0.581780 0.250000 0.342732 Ca\n0.918220 0.750000 0.842732 Ca\n0.418220 0.750000 0.657268 Ca\n0.829432 0.250000 0.026045 Ca\n0.329432 0.250000 0.473955 Ca\n0.170568 0.750000 0.973955 Ca\n0.670568 0.750000 0.526045 Ca\n0.461045 0.250000 0.896771 Ca\n0.961045 0.250000 0.603229 Ca\n0.538955 0.750000 0.103229 Ca\n0.038955 0.750000 0.396771 Ca\n0.204360 0.250000 0.764132 Ca\n0.704360 0.250000 0.735868 Ca\n0.795640 0.750000 0.235868 Ca\n0.295640 0.750000 0.264132 Ca\n0.321126 0.250000 0.098182 Ir\n0.821126 0.250000 0.401818 Ir\n0.678874 0.750000 0.901818 Ir\n0.178874 0.750000 0.598182 Ir\n0.696710 0.250000 0.137166 N\n0.196710 0.250000 0.362834 N\n0.303290 0.750000 0.862834 N\n0.803290 0.750000 0.637166 N\n0.073516 0.250000 0.873269 N\n0.573516 0.250000 0.626731 N\n0.926484 0.750000 0.126731 N\n0.426484 0.750000 0.373269 N\n0.996913 0.250000 0.932716 N\n0.496913 0.250000 0.567284 N\n0.003087 0.750000 0.067284 N\n0.503087 0.750000 0.432716 N\n0.636291 0.250000 0.206796 N\n0.136291 0.250000 0.293204 N\n0.363709 0.750000 0.793204 N\n0.863709 0.750000 0.706796 N\n",
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"volume": 617.8710546229929,
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"formula_full": "Ca16 Ir4 N16",
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"energy": -219.89821287,
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"spacegroup": 62
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{
"id": "mp-7324",
"created_at": "2022-09-04T14:43:39.694687Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.988849 0.000000 0.000000\n0.000000 8.456819 0.000000\n0.000000 0.000000 8.624998\nK Be P O\n4 4 4 16\ndirect\n0.252569 0.497318 0.292145 K\n0.752569 0.502682 0.707855 K\n0.752569 0.002682 0.792145 K\n0.252569 0.997318 0.207855 K\n0.740862 0.818487 0.410438 Be\n0.240862 0.181513 0.589562 Be\n0.240862 0.681513 0.910438 Be\n0.740862 0.318487 0.089562 Be\n0.739449 0.690169 0.081508 P\n0.239449 0.309831 0.918492 P\n0.239449 0.809831 0.581508 P\n0.739449 0.190169 0.418492 P\n0.648420 0.760478 0.238041 O\n0.148420 0.239522 0.761959 O\n0.148420 0.739522 0.738041 O\n0.648420 0.260478 0.261959 O\n0.024496 0.250781 0.460556 O\n0.524496 0.749219 0.539444 O\n0.524496 0.249219 0.960556 O\n0.024496 0.750781 0.039444 O\n0.040934 0.753356 0.453480 O\n0.540934 0.246644 0.546520 O\n0.540934 0.746644 0.953480 O\n0.040934 0.253356 0.046520 O\n0.738369 0.009534 0.405511 O\n0.238369 0.990466 0.594489 O\n0.238369 0.490466 0.905511 O\n0.738369 0.509534 0.094489 O\n",
"nsites": 28,
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"elements": [
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"Be",
"P",
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"density": 2.6117236374020147,
"density_atomic": 0.07694698960730904,
"volume": 363.88688034314384,
"volume_molar": 7.8263500505131764,
"formula_full": "K4 Be4 P4 O16",
"formula_reduced": "KBePO4",
"formula_anonymous": "ABCD4",
"energy": -201.20053308,
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"spacegroup": 33
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{
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{
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}