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{
"id": "mp-1247295",
"created_at": "2022-09-04T14:40:56.725606Z",
"structure_string": "Sm3 Mg2 Cr1 S8\n1.0\n6.842916 -0.000026 3.950956\n2.280985 6.314368 3.950871\n0.000101 -0.000023 7.901737\nSm Mg Cr S\n3 2 1 8\ndirect\n0.499994 0.500037 0.499951 Sm\n0.499976 0.499984 0.000006 Sm\n0.000006 0.499993 0.499975 Sm\n0.874632 0.876063 0.874655 Mg\n0.125335 0.124007 0.125330 Mg\n0.500135 0.999840 0.500124 Cr\n0.728405 0.775277 0.728423 S\n0.271587 0.224734 0.732084 S\n0.253048 0.740844 0.253033 S\n0.732077 0.224728 0.271581 S\n0.746902 0.259216 0.746906 S\n0.267893 0.775280 0.728413 S\n0.271606 0.224697 0.271614 S\n0.728408 0.775293 0.267906 S\n",
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"formula_full": "Sm3 Mg2 Cr1 S8",
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},
{
"id": "mp-1099222",
"created_at": "2022-09-04T14:40:56.731069Z",
"structure_string": "Cs1 Mg14 Cr1 O16\n1.0\n4.442498 0.000000 0.000000\n0.000000 8.784934 0.000000\n0.000000 0.000000 8.824374\nCs Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.260152 Mg\n0.500000 0.000000 0.739848 Mg\n0.500000 0.500000 0.250984 Mg\n0.500000 0.500000 0.749016 Mg\n0.500000 0.263958 0.000000 Mg\n0.500000 0.251878 0.500000 Mg\n0.500000 0.736042 0.000000 Mg\n0.500000 0.748122 0.500000 Mg\n0.000000 0.256951 0.252040 Mg\n0.000000 0.256951 0.747960 Mg\n0.000000 0.743049 0.252040 Mg\n0.000000 0.743049 0.747960 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.285676 0.000000 O\n0.000000 0.249131 0.500000 O\n0.000000 0.714324 0.000000 O\n0.000000 0.750869 0.500000 O\n0.500000 0.248930 0.249997 O\n0.500000 0.248930 0.750003 O\n0.500000 0.751070 0.249997 O\n0.500000 0.751070 0.750003 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.282686 O\n0.000000 0.000000 0.717314 O\n0.000000 0.500000 0.261413 O\n0.000000 0.500000 0.738587 O\n",
"nsites": 32,
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"elements": [
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"Cr",
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],
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"density": 3.766522178354197,
"density_atomic": 0.0929181015491265,
"volume": 344.38930053991,
"volume_molar": 6.4811276377790055,
"formula_full": "Cs1 Mg14 Cr1 O16",
"formula_reduced": "CsMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -197.28933501,
"energy_per_atom": -6.1652917190625,
"energy_above_hull": null,
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"energy_uncorrected": -184.29833501,
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"updated_at": "2021-11-28T01:34:59.047000Z",
"spacegroup": 47
},
{
"id": "mp-758690",
"created_at": "2022-09-04T14:41:00.630416Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n5.042465 0.000000 0.000000\n-0.969931 5.001562 0.000000\n-2.474007 -2.033034 6.955619\nLi Mn Ni O\n4 2 3 10\ndirect\n0.083300 0.769431 0.590436 Li\n0.699201 0.604797 0.219322 Li\n0.300799 0.395203 0.780678 Li\n0.916700 0.230569 0.409564 Li\n0.301730 0.901502 0.307977 Mn\n0.698270 0.098498 0.692023 Mn\n0.500000 0.000000 0.000000 Ni\n0.893410 0.696148 0.896813 Ni\n0.106590 0.303852 0.103187 Ni\n0.918737 0.947205 0.151274 O\n0.684602 0.887111 0.454252 O\n0.299120 0.678600 0.060330 O\n0.518764 0.782297 0.772030 O\n0.099916 0.567086 0.331250 O\n0.900084 0.432914 0.668750 O\n0.481236 0.217703 0.227970 O\n0.700880 0.321400 0.939670 O\n0.315398 0.112889 0.545748 O\n0.081263 0.052795 0.848726 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.484161534538232,
"density_atomic": 0.10831017727100432,
"volume": 175.42211155706863,
"volume_molar": 5.560087622174159,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -125.15316553,
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"updated_at": "2021-11-28T01:35:11.319000Z",
"spacegroup": 2
},
{
"id": "mp-778768",
"created_at": "2022-09-04T14:40:56.679100Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n2.866178 4.857998 0.000000\n-2.866178 4.857998 0.000000\n0.000000 3.240617 4.839636\nLi Co Ni O\n2 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Ni\n0.763628 0.763628 0.198496 O\n0.261767 0.261767 0.203197 O\n0.760016 0.278606 0.211221 O\n0.278606 0.760016 0.211221 O\n0.721394 0.239984 0.788779 O\n0.239984 0.721394 0.788779 O\n0.738233 0.738233 0.796803 O\n0.236372 0.236372 0.801504 O\n",
"nsites": 14,
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"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.649577576181699,
"density_atomic": 0.10387830428939429,
"volume": 134.773089489384,
"volume_molar": 5.797303682608193,
"formula_full": "Li2 Co3 Ni1 O8",
"formula_reduced": "Li2Co3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -89.93209513,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.606000Z",
"spacegroup": 12
},
{
"id": "mp-1207487",
"created_at": "2022-09-04T14:40:56.680899Z",
"structure_string": "Zn6 B14 I2 O26\n1.0\n0.000000 6.116864 6.116864\n6.116864 0.000000 6.116864\n6.116864 6.116864 0.000000\nZn B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.080084 0.080084 0.080084 B\n0.080084 0.080084 0.759747 B\n0.080084 0.759747 0.080084 B\n0.580084 0.580084 0.580084 B\n0.759747 0.080084 0.080084 B\n0.580084 0.580084 0.259747 B\n0.259747 0.580084 0.580084 B\n0.580084 0.259747 0.580084 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.750000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.250000 0.250000 0.750000 B\n0.750000 0.750000 0.250000 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.257017 0.103028 0.936078 O\n0.103028 0.257017 0.703877 O\n0.936078 0.703877 0.257017 O\n0.936078 0.257017 0.103028 O\n0.603028 0.757017 0.436078 O\n0.703877 0.936078 0.103028 O\n0.703877 0.103028 0.257017 O\n0.757017 0.603028 0.203877 O\n0.257017 0.936078 0.703877 O\n0.203877 0.436078 0.757017 O\n0.103028 0.703877 0.936078 O\n0.436078 0.203877 0.603028 O\n0.103028 0.936078 0.257017 O\n0.757017 0.436078 0.603028 O\n0.703877 0.257017 0.936078 O\n0.436078 0.757017 0.203877 O\n0.936078 0.103028 0.703877 O\n0.203877 0.603028 0.436078 O\n0.257017 0.703877 0.103028 O\n0.603028 0.203877 0.757017 O\n0.436078 0.603028 0.757017 O\n0.203877 0.757017 0.603028 O\n0.603028 0.436078 0.203877 O\n0.757017 0.203877 0.436078 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"B",
"I",
"O"
],
"chemical_system": "B-I-O-Zn",
"density": 4.402594382374388,
"density_atomic": 0.10486360111239629,
"volume": 457.7374750706111,
"volume_molar": 5.742832304171272,
"formula_full": "Zn6 B14 I2 O26",
"formula_reduced": "Zn3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -352.60473786,
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"updated_at": "2021-11-28T01:34:59.185000Z",
"spacegroup": 219
},
{
"id": "mp-1210502",
"created_at": "2022-09-04T14:40:55.887330Z",
"structure_string": "Na4 Mn4 Cd2 P6 O24\n1.0\n6.370599 6.158039 0.000000\n-6.370599 6.158039 0.000000\n0.000000 2.934252 6.139268\nNa Mn Cd P O\n4 4 2 6 24\ndirect\n0.981392 0.018608 0.250000 Na\n0.018608 0.981392 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.383593 0.064496 0.363128 Mn\n0.616407 0.935504 0.636872 Mn\n0.935504 0.616407 0.136872 Mn\n0.064496 0.383593 0.863128 Mn\n0.267271 0.732729 0.250000 Cd\n0.732729 0.267271 0.750000 Cd\n0.717648 0.282352 0.250000 P\n0.282352 0.717648 0.750000 P\n0.656200 0.871816 0.125577 P\n0.343800 0.128184 0.874423 P\n0.128184 0.343800 0.374423 P\n0.871816 0.656200 0.625577 P\n0.543960 0.262688 0.245987 O\n0.456040 0.737312 0.754013 O\n0.737312 0.456040 0.254013 O\n0.262688 0.543960 0.745987 O\n0.536684 0.723340 0.177569 O\n0.463316 0.276660 0.822431 O\n0.276660 0.463316 0.322431 O\n0.723340 0.536684 0.677569 O\n0.744425 0.164546 0.455503 O\n0.255575 0.835454 0.544497 O\n0.835454 0.255575 0.044497 O\n0.164546 0.744425 0.955503 O\n0.597776 0.952508 0.306743 O\n0.402224 0.047492 0.693257 O\n0.047492 0.402224 0.193257 O\n0.952508 0.597776 0.806743 O\n0.827288 0.828512 0.115923 O\n0.172712 0.171488 0.884077 O\n0.171488 0.172712 0.384077 O\n0.828512 0.827288 0.615923 O\n0.327924 0.005453 0.100852 O\n0.672076 0.994547 0.899148 O\n0.994547 0.672076 0.399148 O\n0.005453 0.327924 0.600852 O\n",
"nsites": 40,
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"volume": 481.6918430296855,
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"formula_full": "Na4 Mn4 Cd2 P6 O24",
"formula_reduced": "Na2Mn2Cd(PO4)3",
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"energy": -294.23551963,
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"spacegroup": 15
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{
"id": "mp-1369347",
"created_at": "2022-09-04T14:40:56.682759Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n-6.486901 0.000000 0.000000\n3.215165 8.949970 0.000000\n-0.166791 -4.870518 -9.594166\nRb Na Be O\n2 10 16 22\ndirect\n0.250105 0.296812 0.939317 Rb\n0.749895 0.703188 0.060683 Rb\n0.127163 0.512390 0.627056 Na\n0.246488 0.930291 0.516501 Na\n0.907012 0.505611 0.857226 Na\n0.736126 0.720701 0.539369 Na\n0.748563 0.078740 0.975747 Na\n0.753512 0.069709 0.483499 Na\n0.263874 0.279299 0.460631 Na\n0.092988 0.494389 0.142774 Na\n0.872837 0.487610 0.372944 Na\n0.251437 0.921260 0.024253 Na\n0.091168 0.141583 0.701445 Be\n0.450290 0.637786 0.275211 Be\n0.549710 0.362214 0.724789 Be\n0.274100 0.762114 0.850796 Be\n0.219616 0.756797 0.353626 Be\n0.616613 0.943549 0.271853 Be\n0.383387 0.056451 0.728147 Be\n0.504198 0.659126 0.749104 Be\n0.780384 0.243203 0.646374 Be\n0.495802 0.340874 0.250896 Be\n0.664682 0.957526 0.760548 Be\n0.908832 0.858417 0.298555 Be\n0.335318 0.042474 0.239452 Be\n0.041456 0.129068 0.214225 Be\n0.958544 0.870932 0.785775 Be\n0.725900 0.237886 0.149204 Be\n0.518761 0.093019 0.138117 O\n0.926274 0.025146 0.821991 O\n0.527771 0.520713 0.720965 O\n0.979885 0.277351 0.573259 O\n0.642087 0.795017 0.245599 O\n0.877358 0.009234 0.333236 O\n0.357913 0.204983 0.754401 O\n0.122642 0.990766 0.666764 O\n0.472229 0.479287 0.279035 O\n0.779680 0.357370 0.712808 O\n0.067403 0.731079 0.914151 O\n0.220320 0.642630 0.287192 O\n0.481239 0.906981 0.861883 O\n0.436159 0.891675 0.374106 O\n0.287436 0.643670 0.792928 O\n0.712564 0.356330 0.207072 O\n0.694602 0.816537 0.724442 O\n0.073726 0.974854 0.178009 O\n0.305398 0.183463 0.275558 O\n0.932597 0.268921 0.085849 O\n0.563841 0.108325 0.625894 O\n0.020115 0.722649 0.426741 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 557.013957832965,
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"formula_full": "Rb2 Na10 Be16 O22",
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"energy": -199.26948919,
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{
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}