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{
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"results": [
{
"id": "mp-1094634",
"created_at": "2022-09-04T14:44:02.451557Z",
"structure_string": "Mg4 Ga2\n1.0\n2.692185 4.545519 0.000000\n-2.692185 4.545519 0.000000\n0.000000 3.406862 5.004180\nMg Ga\n4 2\ndirect\n0.242641 0.416938 0.252053 Mg\n0.583062 0.757359 0.247947 Mg\n0.416938 0.242641 0.752053 Mg\n0.757359 0.583062 0.747947 Mg\n0.081474 0.918526 0.750000 Ga\n0.918526 0.081474 0.250000 Ga\n",
"nsites": 6,
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"elements": [
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"Ga"
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"density": 3.2087336739076986,
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"volume": 122.47608517080694,
"volume_molar": 12.292803743872469,
"formula_full": "Mg4 Ga2",
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},
{
"id": "mp-1099258",
"created_at": "2022-09-04T14:44:02.510118Z",
"structure_string": "Hf1 Mg3 O4\n1.0\n4.418865 0.000000 0.000000\n0.000000 4.418865 0.000000\n0.000000 0.000000 4.418865\nHf Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"Mg",
"O"
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"volume": 86.28438363840138,
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"formula_full": "Hf1 Mg3 O4",
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"formula_anonymous": "AB3C4",
"energy": -55.67252371,
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"updated_at": "2021-11-28T01:36:20.001000Z",
"spacegroup": 221
},
{
"id": "mp-1175673",
"created_at": "2022-09-04T14:43:46.573539Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.011813 0.000000 0.000000\n-0.110166 5.005487 0.000000\n-0.361351 -0.927409 19.372945\nLi Mn Co O\n9 2 5 16\ndirect\n0.998024 0.375377 0.127522 Li\n0.505319 0.620678 0.379541 Li\n0.000905 0.870610 0.620129 Li\n0.501990 0.124457 0.872519 Li\n0.498010 0.875543 0.127481 Li\n0.999095 0.129390 0.379871 Li\n0.494681 0.379322 0.620459 Li\n0.001976 0.624623 0.872478 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500219 0.249999 0.251582 Co\n0.499781 0.750001 0.748418 Co\n0.000363 0.750286 0.251175 Co\n0.500000 0.000000 0.500000 Co\n0.999637 0.249714 0.748825 Co\n0.456183 0.194188 0.058820 O\n0.007361 0.444652 0.309682 O\n0.498142 0.723746 0.555485 O\n0.007264 0.943613 0.807234 O\n0.956188 0.694186 0.058914 O\n0.507374 0.941316 0.307742 O\n0.012575 0.164981 0.552985 O\n0.507006 0.445211 0.807022 O\n0.492994 0.554789 0.192978 O\n0.987425 0.835019 0.447015 O\n0.492626 0.058684 0.692258 O\n0.043812 0.305814 0.941086 O\n0.992736 0.056387 0.192766 O\n0.501858 0.276254 0.444515 O\n0.992639 0.555348 0.690318 O\n0.543817 0.805812 0.941180 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.110723709971071,
"density_atomic": 0.10956705573135236,
"volume": 292.05859175828226,
"volume_molar": 5.4963060929242245,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.12742813,
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"updated_at": "2021-11-28T01:36:17.157000Z",
"spacegroup": 2
},
{
"id": "mp-774936",
"created_at": "2022-09-04T14:44:02.539554Z",
"structure_string": "Ti3 Cu1 Ni2 P6 O24\n1.0\n7.285635 -4.312172 0.000000\n7.285635 4.312172 0.000000\n4.733376 0.000000 7.019292\nTi Cu Ni P O\n3 1 2 6 24\ndirect\n0.142263 0.142263 0.142263 Ti\n0.355002 0.355002 0.355002 Ti\n0.644939 0.644939 0.644939 Ti\n0.855444 0.855444 0.855444 Cu\n0.997164 0.997164 0.997164 Ni\n0.498643 0.498643 0.498643 Ni\n0.545572 0.250411 0.953055 P\n0.953055 0.545572 0.250411 P\n0.250411 0.953055 0.545572 P\n0.752248 0.047754 0.455374 P\n0.047754 0.455374 0.752248 P\n0.455374 0.752248 0.047754 P\n0.330538 0.111065 0.486307 O\n0.486307 0.330538 0.111065 O\n0.908937 0.058568 0.254081 O\n0.111065 0.486307 0.330538 O\n0.818713 0.017638 0.605541 O\n0.589437 0.245258 0.430980 O\n0.058568 0.254081 0.908937 O\n0.245258 0.430980 0.589437 O\n0.381774 0.182177 0.002342 O\n0.430980 0.589437 0.245258 O\n0.739950 0.096964 0.947163 O\n0.002342 0.381774 0.182177 O\n0.017638 0.605541 0.818713 O\n0.254081 0.908937 0.058568 O\n0.553679 0.412727 0.756637 O\n0.605541 0.818713 0.017638 O\n0.756637 0.553679 0.412727 O\n0.947163 0.739950 0.096964 O\n0.412727 0.756637 0.553679 O\n0.182177 0.002342 0.381774 O\n0.882402 0.505246 0.684008 O\n0.096964 0.947163 0.739950 O\n0.505246 0.684008 0.882402 O\n0.684008 0.882402 0.505246 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Ni-O-P-Ti",
"density": 3.3672520981930325,
"density_atomic": 0.08162359347299397,
"volume": 441.04894759271997,
"volume_molar": 7.377941234592287,
"formula_full": "Ti3 Cu1 Ni2 P6 O24",
"formula_reduced": "Ti3CuNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.68269897,
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"energy_uncorrected": -264.11269897,
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"updated_at": "2021-11-28T01:36:34.560000Z",
"spacegroup": 146
},
{
"id": "mp-685283",
"created_at": "2022-09-04T14:44:02.543283Z",
"structure_string": "Ag13 Bi15 I64\n1.0\n7.701419 0.148423 4.720454\n2.664719 7.479040 4.793566\n0.438762 1.048271 74.712989\nAg Bi I\n13 15 64\ndirect\n0.506595 0.001439 0.998659 Ag\n0.486225 0.993708 0.128346 Ag\n0.457042 0.993267 0.255233 Ag\n0.489464 0.002298 0.376938 Ag\n0.004107 0.482846 0.377922 Ag\n0.004307 0.513532 0.622520 Ag\n0.499871 0.999879 0.499999 Ag\n0.998988 0.500887 0.499925 Ag\n0.514765 0.002383 0.622470 Ag\n0.006412 0.524800 0.870367 Ag\n0.525503 0.002851 0.745649 Ag\n0.006951 0.521042 0.745871 Ag\n0.528680 0.999969 0.870466 Ag\n0.994862 0.004728 0.999413 Bi\n0.993641 0.509489 0.998738 Bi\n0.004076 0.490080 0.126373 Bi\n0.993357 0.006458 0.062423 Bi\n-0.000469 0.960129 0.315979 Bi\n0.007518 0.991095 0.126582 Bi\n0.993952 0.472050 0.253717 Bi\n0.985827 0.989893 0.195418 Bi\n0.994161 0.000195 0.437981 Bi\n0.004631 0.003495 0.562451 Bi\n0.007411 0.010072 0.682149 Bi\n0.000105 0.997255 0.873391 Bi\n0.012206 0.014568 0.933057 Bi\n0.000820 0.997812 0.747802 Bi\n0.002724 0.005006 0.809212 Bi\n0.249564 0.241161 0.029573 I\n0.242061 0.251041 0.095433 I\n0.237049 0.776257 0.030814 I\n0.728596 0.287399 0.030890 I\n0.258704 0.248046 0.153933 I\n0.255261 0.740527 0.096253 I\n0.755595 0.224215 0.094831 I\n0.758350 0.756658 0.029330 I\n0.277822 0.246706 0.221585 I\n0.256880 0.760714 0.154428 I\n0.752060 0.254088 0.154400 I\n0.753773 0.760855 0.094810 I\n0.236372 0.265478 0.281723 I\n0.257982 0.756981 0.217792 I\n0.755058 0.238270 0.218804 I\n0.758690 0.745801 0.154936 I\n0.244909 0.247346 0.352827 I\n0.237518 0.761926 0.282638 I\n0.751493 0.252566 0.281524 I\n0.766876 0.750812 0.217498 I\n0.236424 0.246045 0.411154 I\n0.227825 0.724641 0.346012 I\n0.742732 0.763929 0.275528 I\n0.725062 0.205199 0.347257 I\n0.249689 0.254959 0.476472 I\n0.269220 0.783374 0.404504 I\n0.766808 0.265188 0.406094 I\n0.757367 0.748879 0.340105 I\n0.245008 0.238615 0.535630 I\n0.220023 0.722022 0.471413 I\n0.729748 0.212972 0.471272 I\n0.743450 0.742153 0.399331 I\n0.256611 0.260160 0.600353 I\n0.271508 0.786910 0.528506 I\n0.779449 0.278810 0.528501 I\n0.756727 0.760405 0.464255 I\n0.243337 0.239023 0.657740 I\n0.239842 0.740239 0.593155 I\n0.242279 0.242231 0.723701 I\n0.745017 0.230390 0.593501 I\n0.748996 0.744917 0.523688 I\n0.259059 0.773185 0.655123 I\n0.762825 0.263292 0.655433 I\n0.753788 0.757001 0.591069 I\n0.236928 0.238311 0.779749 I\n0.255197 0.760196 0.719840 I\n0.240781 0.241976 0.849110 I\n0.757905 0.252421 0.719717 I\n0.758886 0.752257 0.646821 I\n0.236631 0.750192 0.783850 I\n0.743605 0.235921 0.783648 I\n0.754559 0.753931 0.720396 I\n0.239970 0.245846 0.904817 I\n0.254474 0.760207 0.844946 I\n0.757640 0.250566 0.844566 I\n0.755303 0.758061 0.776829 I\n0.239234 0.243596 0.970792 I\n0.237600 0.753942 0.907556 I\n0.745000 0.238479 0.908184 I\n0.749074 0.748807 0.846406 I\n0.258801 0.725000 0.967207 I\n0.754812 0.230222 0.969221 I\n0.753769 0.759460 0.902699 I\n0.738690 0.757997 0.970780 I\n",
"nsites": 92,
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"elements": [
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"Bi",
"I"
],
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"volume": 4233.169029009937,
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"formula_full": "Ag13 Bi15 I64",
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"spacegroup": 1
},
{
"id": "mp-1072589",
"created_at": "2022-09-04T14:44:02.549236Z",
"structure_string": "Cu2 Ge1 S3\n1.0\n-1.901012 2.633150 5.620261\n1.901012 -2.633150 5.620261\n1.901012 2.633150 -5.620261\nCu Ge S\n2 1 3\ndirect\n0.428506 0.169327 0.259179 Cu\n0.089851 0.830673 0.259179 Cu\n0.732947 0.500000 0.232947 Ge\n0.333066 0.332755 0.000311 S\n0.667557 0.667245 0.000311 S\n0.007073 0.000000 0.007073 S\n",
"nsites": 6,
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],
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"density": 4.366734175878402,
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"volume": 112.5322322288807,
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"formula_full": "Cu2 Ge1 S3",
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"formula_anonymous": "AB2C3",
"energy": -28.65987596,
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"updated_at": "2021-11-28T01:36:21.214000Z",
"spacegroup": 44
},
{
"id": "mp-1206748",
"created_at": "2022-09-04T14:43:46.534458Z",
"structure_string": "Li2 Co1 Sb1\n1.0\n0.000000 3.136206 3.136206\n3.136206 0.000000 3.136206\n3.136206 3.136206 0.000000\nLi Co Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"Co",
"Sb"
],
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"density": 5.237123701605563,
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"volume": 61.694115147549255,
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"formula_full": "Li2 Co1 Sb1",
"formula_reduced": "Li2CoSb",
"formula_anonymous": "ABC2",
"energy": -15.54061008,
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"updated_at": "2021-11-28T01:36:16.578000Z",
"spacegroup": 225
},
{
"id": "mp-753857",
"created_at": "2022-09-04T14:44:02.470050Z",
"structure_string": "Mn4 O4 F6\n1.0\n2.524352 4.948990 0.000000\n-2.524352 4.948990 0.000000\n0.000000 2.268356 6.552282\nMn O F\n4 4 6\ndirect\n0.689199 0.705586 0.616865 Mn\n0.705586 0.689199 0.116865 Mn\n0.294414 0.310801 0.883135 Mn\n0.310801 0.294414 0.383135 Mn\n0.467658 0.122670 0.637057 O\n0.877330 0.532342 0.862943 O\n0.122670 0.467658 0.137057 O\n0.532342 0.877330 0.362943 O\n0.309742 0.932452 0.038300 F\n0.932452 0.309742 0.538300 F\n0.621911 0.378089 0.250000 F\n0.378089 0.621911 0.750000 F\n0.067548 0.690258 0.461700 F\n0.690258 0.067548 0.961700 F\n",
"nsites": 14,
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"density": 4.03421944501485,
"density_atomic": 0.08551434422926667,
"volume": 163.71522375784764,
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"formula_full": "Mn4 O4 F6",
"formula_reduced": "Mn2O2F3",
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"energy": -99.67694959,
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"spacegroup": 15
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{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
"nsites": 20,
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"elements": [
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"density": 7.491193542495406,
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"volume": 255.06498107865843,
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"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
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{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
"structure_string": "Rb12 Ce8 N36 O108\n1.0\n13.976113 0.000000 0.000000\n0.000000 13.976113 0.000000\n0.000000 0.000000 13.976113\nRb Ce N O\n12 8 36 108\ndirect\n0.304504 0.445496 0.875000 Rb\n0.125000 0.804504 0.054504 Rb\n0.375000 0.195496 0.554504 Rb\n0.554504 0.375000 0.195496 Rb\n0.195496 0.554504 0.375000 Rb\n0.054504 0.125000 0.804504 Rb\n0.625000 0.695496 0.945496 Rb\n0.875000 0.304504 0.445496 Rb\n0.695496 0.945496 0.625000 Rb\n0.445496 0.875000 0.304504 Rb\n0.804504 0.054504 0.125000 Rb\n0.945496 0.625000 0.695496 Rb\n0.694933 0.305067 0.805067 Ce\n0.194933 0.194933 0.194933 Ce\n0.305067 0.805067 0.694933 Ce\n0.805067 0.694933 0.305067 Ce\n0.944933 0.444933 0.055067 Ce\n0.444933 0.055067 0.944933 Ce\n0.055067 0.944933 0.444933 Ce\n0.555067 0.555067 0.555067 Ce\n0.766164 0.625000 0.516164 N\n0.846310 0.388322 0.672922 N\n0.077078 0.361678 0.903690 N\n0.233836 0.125000 0.983836 N\n0.327078 0.346310 0.111678 N\n0.422922 0.638322 0.403690 N\n0.983836 0.233836 0.125000 N\n0.346310 0.111678 0.327078 N\n0.638322 0.403690 0.422922 N\n0.375000 0.016164 0.733836 N\n0.861678 0.596310 0.922922 N\n0.388322 0.672922 0.846310 N\n0.361678 0.903690 0.077078 N\n0.516164 0.766164 0.625000 N\n0.125000 0.983836 0.233836 N\n0.153690 0.888322 0.827078 N\n0.266164 0.875000 0.483836 N\n0.172922 0.653690 0.611678 N\n0.403690 0.422922 0.638322 N\n0.596310 0.922922 0.861678 N\n0.096310 0.577078 0.138322 N\n0.733836 0.375000 0.016164 N\n0.903690 0.077078 0.361678 N\n0.827078 0.153690 0.888322 N\n0.653690 0.611678 0.172922 N\n0.138322 0.096310 0.577078 N\n0.483836 0.266164 0.875000 N\n0.611678 0.172922 0.653690 N\n0.888322 0.827078 0.153690 N\n0.922922 0.861678 0.596310 N\n0.875000 0.483836 0.266164 N\n0.625000 0.516164 0.766164 N\n0.672922 0.846310 0.388322 N\n0.111678 0.327078 0.346310 N\n0.577078 0.138322 0.096310 N\n0.016164 0.733836 0.375000 N\n0.005455 0.151587 0.154360 O\n0.326573 0.074891 0.245524 O\n0.448588 0.400232 0.561700 O\n0.076573 0.495524 0.175109 O\n0.698588 0.688300 0.150232 O\n0.811700 0.849768 0.198588 O\n0.404360 0.098413 0.755455 O\n0.051412 0.599768 0.061700 O\n0.074515 0.381770 0.406317 O\n0.173427 0.925109 0.745524 O\n0.900232 0.938300 0.551412 O\n0.650232 0.801412 0.311700 O\n0.595640 0.598413 0.744545 O\n0.425485 0.618230 0.906317 O\n0.995524 0.324891 0.923427 O\n0.188300 0.349768 0.301412 O\n0.549191 0.200809 0.875000 O\n0.098413 0.755455 0.404360 O\n0.368230 0.675485 0.343683 O\n0.675109 0.423427 0.504476 O\n0.004476 0.824891 0.576573 O\n0.875000 0.549191 0.200809 O\n0.450809 0.700809 0.625000 O\n0.656317 0.868230 0.824515 O\n0.401587 0.244545 0.904360 O\n0.118230 0.593683 0.574515 O\n0.688300 0.150232 0.698588 O\n0.700809 0.625000 0.450809 O\n0.574891 0.254476 0.673427 O\n0.301412 0.188300 0.349768 O\n0.618230 0.906317 0.425485 O\n0.175485 0.156317 0.631770 O\n0.754476 0.826573 0.425109 O\n0.631770 0.175485 0.156317 O\n0.673427 0.574891 0.254476 O\n0.154360 0.005455 0.151587 O\n0.061700 0.051412 0.599768 O\n0.848413 0.654360 0.494545 O\n0.125000 0.049191 0.299191 O\n0.095640 0.901587 0.255455 O\n0.245524 0.326573 0.074891 O\n0.745524 0.173427 0.925109 O\n0.994545 0.651587 0.345640 O\n0.901587 0.255455 0.095640 O\n0.868230 0.824515 0.656317 O\n0.948588 0.099768 0.438300 O\n0.425109 0.754476 0.826573 O\n0.505455 0.348413 0.845640 O\n0.801412 0.311700 0.650232 O\n0.625000 0.450809 0.700809 O\n0.381770 0.406317 0.074515 O\n0.345640 0.994545 0.651587 O\n0.406317 0.074515 0.381770 O\n0.175109 0.076573 0.495524 O\n0.324891 0.923427 0.995524 O\n0.598413 0.744545 0.595640 O\n0.311700 0.650232 0.801412 O\n0.349768 0.301412 0.188300 O\n0.654360 0.494545 0.848413 O\n0.504476 0.675109 0.423427 O\n0.200809 0.875000 0.549191 O\n0.906317 0.425485 0.618230 O\n0.400232 0.561700 0.448588 O\n0.299191 0.125000 0.049191 O\n0.923427 0.995524 0.324891 O\n0.824891 0.576573 0.004476 O\n0.576573 0.004476 0.824891 O\n0.151587 0.154360 0.005455 O\n0.324515 0.843683 0.131770 O\n0.495524 0.175109 0.076573 O\n0.938300 0.551412 0.900232 O\n0.845640 0.505455 0.348413 O\n0.755455 0.404360 0.098413 O\n0.198588 0.811700 0.849768 O\n0.093683 0.925485 0.881770 O\n0.375000 0.950809 0.799191 O\n0.551412 0.900232 0.938300 O\n0.244545 0.904360 0.401587 O\n0.150232 0.698588 0.688300 O\n0.423427 0.504476 0.675109 O\n0.593683 0.574515 0.118230 O\n0.254476 0.673427 0.574891 O\n0.438300 0.948588 0.099768 O\n0.074891 0.245524 0.326573 O\n0.826573 0.425109 0.754476 O\n0.675485 0.343683 0.368230 O\n0.131770 0.324515 0.843683 O\n0.574515 0.118230 0.593683 O\n0.843683 0.131770 0.324515 O\n0.494545 0.848413 0.654360 O\n0.156317 0.631770 0.175485 O\n0.799191 0.375000 0.950809 O\n0.950809 0.799191 0.375000 O\n0.904360 0.401587 0.244545 O\n0.744545 0.595640 0.598413 O\n0.255455 0.095640 0.901587 O\n0.925485 0.881770 0.093683 O\n0.881770 0.093683 0.925485 O\n0.561700 0.448588 0.400232 O\n0.049191 0.299191 0.125000 O\n0.651587 0.345640 0.994545 O\n0.348413 0.845640 0.505455 O\n0.925109 0.745524 0.173427 O\n0.343683 0.368230 0.675485 O\n0.824515 0.656317 0.868230 O\n0.099768 0.438300 0.948588 O\n0.849768 0.198588 0.811700 O\n0.599768 0.061700 0.051412 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
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"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O-Rb",
"density": 2.6634028729600585,
"density_atomic": 0.06007373548979097,
"volume": 2729.978395098644,
"volume_molar": 10.024581809172517,
"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1132.41019653,
"energy_per_atom": -6.904940222743901,
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"formation_energy": null,
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"energy_uncorrected": -1058.21419653,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.024849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
"id": "mp-1222024",
"created_at": "2022-09-04T14:43:46.487661Z",
"structure_string": "Mg4 Ti4 B4 O16\n1.0\n3.127975 0.000000 0.000000\n0.000000 9.453061 0.000000\n0.000000 0.000000 9.511012\nMg Ti B O\n4 4 4 16\ndirect\n0.000000 0.602314 0.441446 Mg\n0.000000 0.102314 0.558554 Mg\n0.000000 0.623035 0.816146 Mg\n0.000000 0.123035 0.183854 Mg\n0.500000 0.399780 0.056704 Ti\n0.500000 0.899780 0.943296 Ti\n0.500000 0.387971 0.680400 Ti\n0.500000 0.887971 0.319600 Ti\n0.000000 0.670605 0.127474 B\n0.000000 0.170605 0.872526 B\n0.500000 0.334079 0.374447 B\n0.500000 0.834079 0.625553 B\n0.000000 0.524562 0.119006 O\n0.000000 0.024562 0.880994 O\n0.500000 0.477463 0.381439 O\n0.500000 0.977463 0.618561 O\n0.000000 0.506408 0.633478 O\n0.000000 0.006408 0.366522 O\n0.500000 0.474866 0.868921 O\n0.500000 0.974866 0.131079 O\n0.000000 0.745462 0.000972 O\n0.000000 0.245462 0.999028 O\n0.500000 0.253578 0.498950 O\n0.500000 0.753578 0.501050 O\n0.000000 0.735579 0.257085 O\n0.000000 0.235579 0.742915 O\n0.500000 0.264299 0.242624 O\n0.500000 0.764299 0.757376 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Mg-O-Ti",
"density": 3.4714158443493957,
"density_atomic": 0.09956244838348413,
"volume": 281.2305287245705,
"volume_molar": 6.048606535673524,
"formula_full": "Mg4 Ti4 B4 O16",
"formula_reduced": "MgTiBO4",
"formula_anonymous": "ABCD4",
"energy": -229.69263291,
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"updated_at": "2021-11-28T01:36:19.181000Z",
"spacegroup": 26
},
{
"id": "mp-1173802",
"created_at": "2022-09-04T14:43:46.303799Z",
"structure_string": "Na6 Eu2 Ti4 Nb4 O24\n1.0\n5.532671 0.005724 0.000019\n0.006184 5.615224 0.000077\n0.000150 0.001266 15.626116\nNa Eu Ti Nb O\n6 2 4 4 24\ndirect\n0.000985 0.987804 0.370530 Na\n0.001011 0.987889 0.879538 Na\n0.500176 0.488136 0.879568 Na\n0.500157 0.488047 0.370522 Na\n0.507541 0.531801 0.625011 Na\n0.994084 0.030748 0.625034 Na\n0.502068 0.539526 0.125046 Eu\n0.997597 0.039351 0.125021 Eu\n0.005139 0.519260 0.252481 Ti\n0.495977 0.019192 0.252369 Ti\n0.495886 0.019347 0.997711 Ti\n0.005196 0.519395 0.997632 Ti\n0.496331 0.019158 0.751543 Nb\n0.496162 0.019088 0.498555 Nb\n0.006739 0.518190 0.498325 Nb\n0.006651 0.518137 0.751847 Nb\n0.068463 0.472538 0.124958 O\n0.069044 0.476345 0.624980 O\n0.206261 0.202769 0.480758 O\n0.215437 0.204632 0.991583 O\n0.215494 0.204708 0.258360 O\n0.206222 0.202640 0.769149 O\n0.283654 0.704437 0.258353 O\n0.292695 0.703491 0.480685 O\n0.292715 0.703469 0.769277 O\n0.283614 0.704413 0.991580 O\n0.431009 0.972656 0.124958 O\n0.430087 0.976453 0.624975 O\n0.565028 0.004661 0.878225 O\n0.565054 0.004656 0.371723 O\n0.716235 0.270057 0.024898 O\n0.716368 0.270039 0.225063 O\n0.710264 0.281931 0.516568 O\n0.710194 0.281940 0.733324 O\n0.782770 0.770476 0.224985 O\n0.788051 0.781138 0.733321 O\n0.782814 0.770523 0.024966 O\n0.788120 0.781214 0.516616 O\n0.934397 0.504940 0.371665 O\n0.934311 0.504808 0.878297 O\n",
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"elements": [
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],
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"density": 4.75096571379573,
"density_atomic": 0.08239626228534187,
"volume": 485.45891391867076,
"volume_molar": 7.308754782037396,
"formula_full": "Na6 Eu2 Ti4 Nb4 O24",
"formula_reduced": "Na3EuTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -340.68078861,
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"updated_at": "2021-11-28T01:36:17.241000Z",
"spacegroup": 26
}
]
}