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{
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"nsites": 48,
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],
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"volume": 992.842320929784,
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"formula_full": "Al8 P8 O32",
"formula_reduced": "AlPO4",
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"updated_at": "2021-11-28T01:36:43.504000Z",
"spacegroup": 2
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{
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"structure_string": "K1 Ce1 V1 W1 O6\n1.0\n-0.000000 -4.011279 -4.011279\n4.011279 -0.000000 -4.011279\n4.011279 -4.011279 0.000000\nK Ce V W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 -0.000000 V\n0.500000 0.500000 0.500000 W\n0.742648 0.257352 0.257352 O\n0.257352 0.742648 0.742648 O\n0.742648 0.257352 0.742648 O\n0.257352 0.742648 0.257352 O\n0.742648 0.742648 0.257352 O\n0.257352 0.257352 0.742648 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K1 Ce1 V1 W1 O6",
"formula_reduced": "KCeVWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.48844765000001,
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"updated_at": "2021-11-28T01:36:44.507000Z",
"spacegroup": 216
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{
"id": "mp-1222255",
"created_at": "2022-09-04T14:44:30.819132Z",
"structure_string": "Mg1 Ti2 Nb2 Pb5 O15\n1.0\n2.836308 5.100621 0.000000\n-2.836308 5.100621 0.000000\n0.000000 2.820853 11.781020\nMg Ti Nb Pb O\n1 2 2 5 15\ndirect\n0.309187 0.309187 0.097363 Mg\n0.111655 0.111655 0.691088 Ti\n0.513233 0.513233 0.499586 Ti\n0.702123 0.702123 0.902672 Nb\n0.909916 0.909916 0.295000 Nb\n0.025790 0.025790 0.981566 Pb\n0.428658 0.428658 0.793083 Pb\n0.830726 0.830726 0.592651 Pb\n0.231452 0.231452 0.390635 Pb\n0.629511 0.629511 0.181400 Pb\n0.680608 0.680608 0.412139 O\n0.279419 0.279419 0.605793 O\n0.882169 0.882169 0.803645 O\n0.500448 0.500448 0.994037 O\n0.086679 0.086679 0.207834 O\n0.586203 0.074993 0.215679 O\n0.181701 0.676222 0.413535 O\n0.779355 0.279129 0.607554 O\n0.374748 0.885877 0.802246 O\n0.982038 0.485178 0.004986 O\n0.074993 0.586203 0.215679 O\n0.676222 0.181701 0.413535 O\n0.279129 0.779355 0.607554 O\n0.885877 0.374748 0.802246 O\n0.485178 0.982038 0.004986 O\n",
"nsites": 25,
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],
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"density": 7.705894787954597,
"density_atomic": 0.07334164982183478,
"volume": 340.8704339312145,
"volume_molar": 8.211078936224217,
"formula_full": "Mg1 Ti2 Nb2 Pb5 O15",
"formula_reduced": "MgTi2Nb2(PbO3)5",
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"energy": -194.31177858,
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"updated_at": "2021-11-28T01:36:45.394000Z",
"spacegroup": 8
},
{
"id": "mp-1187039",
"created_at": "2022-09-04T14:44:30.788302Z",
"structure_string": "Sm1 Pd2 Pb1\n1.0\n0.000000 3.487564 3.487564\n3.487564 0.000000 3.487564\n3.487564 3.487564 0.000000\nSm Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Pd",
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"chemical_system": "Pb-Pd-Sm",
"density": 11.164314457837651,
"density_atomic": 0.047148017655845524,
"volume": 84.83919788945931,
"volume_molar": 12.772839791395471,
"formula_full": "Sm1 Pd2 Pb1",
"formula_reduced": "SmPd2Pb",
"formula_anonymous": "ABC2",
"energy": -21.4606178,
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"total_magnetization": 1.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.893000Z",
"spacegroup": 225
},
{
"id": "mp-1219103",
"created_at": "2022-09-04T14:44:30.793260Z",
"structure_string": "Sm1 Al1 Ga1\n1.0\n2.207898 -3.824191 0.000000\n2.207898 3.824191 0.000000\n0.000000 0.000000 3.890535\nSm Al Ga\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Al-Ga-Sm",
"density": 6.244556640492253,
"density_atomic": 0.04566288545364651,
"volume": 65.69887054214679,
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"formula_full": "Sm1 Al1 Ga1",
"formula_reduced": "SmAlGa",
"formula_anonymous": "ABC",
"energy": -13.24833198,
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"updated_at": "2021-11-28T01:36:38.755000Z",
"spacegroup": 187
},
{
"id": "mp-755938",
"created_at": "2022-09-04T14:44:30.846348Z",
"structure_string": "Li5 V5 Co2 O12\n1.0\n4.488462 2.598329 0.000000\n-4.488462 2.598329 0.000000\n0.000000 1.699076 9.739936\nLi V Co O\n5 5 2 12\ndirect\n0.836022 0.660195 0.262441 Li\n0.682361 0.849756 0.735883 Li\n0.339805 0.163978 0.737559 Li\n0.150244 0.317639 0.264117 Li\n0.079845 0.920155 0.500000 Li\n0.577018 0.422982 0.000000 V\n0.423817 0.576183 0.500000 V\n0.917208 0.082792 0.000000 V\n0.003091 0.513778 0.741070 V\n0.486222 0.996909 0.258930 V\n0.754101 0.245899 0.500000 Co\n0.247509 0.752491 0.000000 Co\n0.058048 0.235664 0.621678 O\n0.764336 0.941952 0.378322 O\n0.853071 0.359727 0.119072 O\n0.640273 0.146929 0.880928 O\n0.716079 0.535269 0.625410 O\n0.464731 0.283921 0.374590 O\n0.555903 0.729720 0.117810 O\n0.270280 0.444097 0.882190 O\n0.366607 0.847378 0.628533 O\n0.152622 0.633393 0.371467 O\n0.218584 0.057775 0.118518 O\n0.942225 0.781416 0.881482 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-O-V",
"density": 4.380211359935627,
"density_atomic": 0.10564123011597283,
"volume": 227.1840262902356,
"volume_molar": 5.7005591030972464,
"formula_full": "Li5 V5 Co2 O12",
"formula_reduced": "Li5V5(CoO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -181.34136737,
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:44:30.847524Z",
"structure_string": "Ba1 Ca1 La1 Bi1 O6\n1.0\n0.000000 4.302942 4.302942\n4.302942 0.000000 4.302942\n4.302942 4.302942 0.000000\nBa Ca La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Bi\n0.243071 0.243071 0.756929 O\n0.756929 0.243071 0.243071 O\n0.243071 0.756929 0.243071 O\n0.756929 0.243071 0.756929 O\n0.243071 0.756929 0.756929 O\n0.756929 0.756929 0.243071 O\n",
"nsites": 10,
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"density": 6.474631865230352,
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"volume": 159.34060883931934,
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"formula_full": "Ba1 Ca1 La1 Bi1 O6",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.63818133,
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"spacegroup": 216
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{
"id": "mp-1228186",
"created_at": "2022-09-04T14:44:30.857887Z",
"structure_string": "Al4 Ni3 Pt1\n1.0\n2.917696 0.000000 0.000000\n0.000000 2.917696 0.000000\n0.000000 0.000000 11.907186\nAl Ni Pt\n4 3 1\ndirect\n0.000000 0.000000 0.857524 Al\n0.000000 0.000000 0.142476 Al\n0.000000 0.000000 0.380979 Al\n0.000000 0.000000 0.619021 Al\n0.500000 0.500000 0.262725 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.737275 Ni\n0.500000 0.500000 0.000000 Pt\n",
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],
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"density": 7.84833092870337,
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"volume": 101.3652784444797,
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"formula_full": "Al4 Ni3 Pt1",
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"spacegroup": 123
},
{
"id": "mp-1176831",
"created_at": "2022-09-04T14:44:30.859127Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.993656 0.000000 0.000000\n1.989464 8.763154 0.000000\n1.742684 1.128476 9.507818\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.970859 0.965684 0.700923 Li\n0.721199 0.467063 0.953000 Li\n0.779348 0.534154 0.547807 Li\n0.473028 0.966691 0.203612 Li\n0.527752 0.035453 0.796328 Li\n0.220501 0.465365 0.452595 Li\n0.280673 0.533126 0.048826 Li\n0.027868 0.033574 0.297088 Li\n0.788556 0.792810 0.978569 Mn\n0.962809 0.703662 0.277865 Fe\n0.710704 0.210057 0.524354 Fe\n0.462932 0.705233 0.774556 Fe\n0.539547 0.291418 0.225165 Fe\n0.288441 0.796043 0.474784 Fe\n0.039258 0.291978 0.725361 Fe\n0.211984 0.203575 0.025287 Fe\n0.982083 0.365959 0.277190 B\n0.732268 0.867974 0.527209 B\n0.767822 0.135114 0.970250 B\n0.479685 0.367773 0.777910 B\n0.515766 0.632172 0.224646 B\n0.232985 0.866559 0.027790 B\n0.269724 0.133366 0.472423 B\n0.018098 0.631574 0.720554 B\n0.907578 0.865002 0.410500 O\n0.841226 0.634202 0.835303 O\n0.887727 0.256363 0.936938 O\n0.931540 0.484546 0.360094 O\n0.684141 0.986556 0.609542 O\n0.815023 0.018387 0.886278 O\n0.863393 0.243809 0.313454 O\n0.612794 0.746558 0.562186 O\n0.654305 0.365008 0.661129 O\n0.406355 0.864247 0.910937 O\n0.634651 0.754249 0.191564 O\n0.432452 0.485961 0.860646 O\n0.566866 0.514878 0.140540 O\n0.360416 0.246478 0.813780 O\n0.593851 0.136847 0.087898 O\n0.338655 0.634715 0.339713 O\n0.388601 0.255023 0.436005 O\n0.138590 0.752741 0.686323 O\n0.184369 0.986073 0.110181 O\n0.317220 0.014493 0.389820 O\n0.068235 0.512972 0.637696 O\n0.114537 0.745144 0.064787 O\n0.157590 0.363612 0.161523 O\n0.095992 0.135760 0.589068 O\n",
"nsites": 48,
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"density": 3.2315977351948115,
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"volume": 499.38226763297587,
"volume_molar": 6.265313143195359,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
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"energy": -369.05677304,
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},
{
"id": "mp-1233023",
"created_at": "2022-09-04T14:44:30.934850Z",
"structure_string": "Ca1 Ti2 Zn2 P2 O10\n1.0\n3.171624 -0.126649 4.513262\n-3.336604 6.733136 0.316379\n-0.482574 0.161966 9.416790\nCa Ti Zn P O\n1 2 2 2 10\ndirect\n0.469318 0.993685 0.019691 Ca\n0.490657 0.481546 0.505305 Ti\n0.403676 0.958296 0.480446 Ti\n0.211721 0.198826 0.384354 Zn\n0.692273 0.800874 0.640798 Zn\n0.478806 0.320341 0.843585 P\n0.549372 0.682110 0.147068 P\n0.581685 0.167945 0.727778 O\n0.408880 0.462320 0.761180 O\n0.469274 0.838622 0.259286 O\n0.592034 0.527508 0.237368 O\n0.149926 0.573142 0.232091 O\n0.980876 0.809539 0.851865 O\n0.874578 0.444739 0.759258 O\n0.060116 0.190498 0.138852 O\n0.683101 0.789177 0.426386 O\n0.310397 0.205957 0.568891 O\n",
"nsites": 17,
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"density": 3.8780985030585633,
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"formula_full": "Ca1 Ti2 Zn2 P2 O10",
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"updated_at": "2021-11-28T01:36:47.303000Z",
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},
{
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"structure_string": "Ba4 Ca4 Zn10 Fe6 O28\n1.0\n7.406789 0.000000 0.000000\n0.000000 8.732336 0.000000\n0.000000 0.384883 12.746124\nBa Ca Zn Fe O\n4 4 10 6 28\ndirect\n0.866394 0.428077 0.747481 Ba\n0.499272 0.118939 0.678608 Ba\n0.999272 0.881061 0.321392 Ba\n0.366394 0.571923 0.252519 Ba\n0.384536 0.496107 0.940794 Ca\n0.521787 0.069327 0.287654 Ca\n0.021787 0.930673 0.712346 Ca\n0.884536 0.503893 0.059206 Ca\n0.316420 0.519180 0.704970 Zn\n0.148545 0.197802 0.902983 Zn\n0.906689 0.135405 0.539849 Zn\n0.280952 0.248775 0.415007 Zn\n0.631360 0.117575 0.968412 Zn\n0.406689 0.864595 0.460151 Zn\n0.780952 0.751225 0.584993 Zn\n0.648545 0.802198 0.097017 Zn\n0.816420 0.480820 0.295030 Zn\n0.131360 0.882425 0.031588 Zn\n0.760583 0.750871 0.879907 Fe\n0.556863 0.500772 0.512617 Fe\n0.056863 0.499228 0.487383 Fe\n0.882027 0.150948 0.114765 Fe\n0.382027 0.849052 0.885235 Fe\n0.260583 0.249129 0.120093 Fe\n0.912532 0.772789 0.001600 O\n0.412532 0.227211 0.998400 O\n0.183935 0.986796 0.862257 O\n0.838509 0.742891 0.740875 O\n0.111928 0.575547 0.617367 O\n0.810546 0.529433 0.540597 O\n0.310546 0.470567 0.459403 O\n0.689030 0.551891 0.919193 O\n0.839032 0.137608 0.683471 O\n0.519864 0.406431 0.647088 O\n0.026056 0.279101 0.454926 O\n0.879342 0.219706 0.969185 O\n0.857307 0.313539 0.198235 O\n0.209968 0.368517 0.814908 O\n0.115287 0.054211 0.127376 O\n0.935237 0.913895 0.523047 O\n0.435237 0.086105 0.476953 O\n0.615287 0.945789 0.872624 O\n0.709968 0.631483 0.185092 O\n0.357307 0.686461 0.801765 O\n0.379342 0.780294 0.030815 O\n0.526056 0.720899 0.545074 O\n0.019864 0.593569 0.352912 O\n0.339032 0.862392 0.316529 O\n0.189030 0.448109 0.080807 O\n0.611928 0.424453 0.382633 O\n0.338509 0.257109 0.259125 O\n0.683935 0.013204 0.137743 O\n",
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"structure_string": "Bi8 Rh8 O27\n1.0\n12.127175 -3.657419 0.000000\n12.127175 3.657419 0.000000\n11.024139 0.000000 6.238065\nBi Rh O\n8 8 27\ndirect\n0.503951 0.503951 0.503951 Bi\n0.257306 0.743754 0.743754 Bi\n0.743754 0.257306 0.743754 Bi\n0.999013 0.999013 0.999013 Bi\n0.743754 0.743754 0.257306 Bi\n0.251378 0.750260 0.251378 Bi\n0.750260 0.251378 0.251378 Bi\n0.251378 0.251378 0.750260 Bi\n0.999349 0.999349 0.500486 Rh\n0.500486 0.999349 0.999349 Rh\n0.999349 0.500486 0.999349 Rh\n0.250726 0.250726 0.250726 Rh\n0.498842 0.498842 0.002280 Rh\n0.002280 0.498842 0.498842 Rh\n0.498842 0.002280 0.498842 Rh\n0.750009 0.750009 0.750009 Rh\n0.708040 0.708040 0.123913 O\n0.080949 0.080949 0.506977 O\n0.003104 0.415536 0.415536 O\n0.123913 0.708040 0.708040 O\n0.415536 0.003104 0.415536 O\n0.708040 0.123913 0.708040 O\n0.209037 0.209037 0.624099 O\n0.506977 0.080949 0.080949 O\n0.791847 0.371227 0.791847 O\n0.371227 0.791847 0.791847 O\n0.080949 0.506977 0.080949 O\n0.931423 0.931423 0.931423 O\n0.415536 0.415536 0.003104 O\n0.583487 0.583487 0.999911 O\n0.209037 0.624099 0.209037 O\n0.061637 0.061637 0.061637 O\n0.624099 0.209037 0.209037 O\n0.917388 0.498375 0.917388 O\n0.498375 0.917388 0.917388 O\n0.791847 0.791847 0.371227 O\n0.999911 0.583487 0.583487 O\n0.872300 0.293636 0.293636 O\n0.583487 0.999911 0.583487 O\n0.293636 0.872300 0.293636 O\n0.444029 0.444029 0.444029 O\n0.917388 0.917388 0.498375 O\n0.293636 0.293636 0.872300 O\n",
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"formula_full": "Bi8 Rh8 O27",
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"updated_at": "2021-11-28T01:36:47.545000Z",
"spacegroup": 160
}
]
}