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{
"id": "mp-1102755",
"created_at": "2022-09-04T14:39:14.547409Z",
"structure_string": "Li4 Be4 B4\n1.0\n-3.403468 0.000000 0.000000\n0.000000 0.000000 -4.997338\n1.701734 -5.268490 2.498669\nLi Be B\n4 4 4\ndirect\n0.346829 0.248667 0.693658 Li\n0.653171 0.555010 0.306342 Li\n0.500000 0.145751 0.000000 Li\n0.000000 0.901201 0.000000 Li\n0.176630 0.309959 0.353260 Be\n0.823370 0.956699 0.646740 Be\n0.173294 0.837360 0.346588 Be\n0.826706 0.490772 0.653412 Be\n0.666042 0.043862 0.332085 B\n0.333958 0.711778 0.667915 B\n0.500000 0.662038 0.000000 B\n0.000000 0.445813 0.000000 B\n",
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{
"id": "mp-1212726",
"created_at": "2022-09-04T14:39:14.549068Z",
"structure_string": "Ga12 Te12 Cl4\n1.0\n0.000000 -4.171043 0.000000\n-11.078224 0.000000 0.000000\n0.000000 0.000000 -19.966938\nGa Te Cl\n12 12 4\ndirect\n0.750000 0.830320 0.505719 Ga\n0.250000 0.169680 0.494281 Ga\n0.250000 0.669680 0.005719 Ga\n0.750000 0.330320 0.994281 Ga\n0.750000 0.947858 0.400105 Ga\n0.250000 0.052142 0.599895 Ga\n0.250000 0.552142 0.900105 Ga\n0.750000 0.447858 0.099895 Ga\n0.750000 0.842733 0.865909 Ga\n0.250000 0.157267 0.134091 Ga\n0.250000 0.657267 0.365909 Ga\n0.750000 0.342733 0.634091 Ga\n0.750000 0.768994 0.307916 Te\n0.250000 0.231006 0.692084 Te\n0.250000 0.731006 0.807916 Te\n0.750000 0.268994 0.192084 Te\n0.750000 0.827273 0.999145 Te\n0.250000 0.172727 0.000855 Te\n0.250000 0.672727 0.499145 Te\n0.750000 0.327273 0.500855 Te\n0.750000 0.907942 0.632751 Te\n0.250000 0.092058 0.367249 Te\n0.250000 0.592058 0.132751 Te\n0.750000 0.407942 0.867249 Te\n0.750000 0.533904 0.665897 Cl\n0.250000 0.466096 0.334103 Cl\n0.250000 0.966096 0.165897 Cl\n0.750000 0.033904 0.834103 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.516921602394199,
"density_atomic": 0.03034811720123302,
"volume": 922.6272527661907,
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"formula_full": "Ga12 Te12 Cl4",
"formula_reduced": "Ga3Te3Cl",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 62
},
{
"id": "mp-570181",
"created_at": "2022-09-04T14:39:14.571619Z",
"structure_string": "Np6 Se8\n1.0\n-4.200718 4.200718 4.200718\n4.200718 -4.200718 4.200718\n4.200718 4.200718 -4.200718\nNp Se\n6 8\ndirect\n0.250000 0.125000 0.875000 Np\n0.125000 0.875000 0.250000 Np\n0.750000 0.375000 0.625000 Np\n0.875000 0.250000 0.125000 Np\n0.625000 0.750000 0.375000 Np\n0.375000 0.625000 0.750000 Np\n0.500000 0.000000 0.653612 Se\n0.000000 0.653612 0.500000 Se\n0.653612 0.500000 0.000000 Se\n0.000000 0.153612 0.500000 Se\n0.846388 0.846388 0.846388 Se\n0.346388 0.346388 0.346388 Se\n0.153612 0.500000 0.000000 Se\n0.500000 0.000000 0.153612 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Np-Se",
"density": 11.501415595415393,
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"volume": 296.5040122238902,
"volume_molar": 12.75420641083591,
"formula_full": "Np6 Se8",
"formula_reduced": "Np3Se4",
"formula_anonymous": "A3B4",
"energy": -124.95626468,
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"updated_at": "2021-11-28T01:34:41.494000Z",
"spacegroup": 220
},
{
"id": "mp-1177469",
"created_at": "2022-09-04T14:39:14.576223Z",
"structure_string": "Li4 Mn3 Fe3 O12\n1.0\n5.133782 0.000000 0.000000\n1.750367 5.746252 0.000000\n1.630086 1.130198 7.692796\nLi Mn Fe O\n4 3 3 12\ndirect\n0.499998 0.834313 0.167561 Li\n0.500002 0.165687 0.832439 Li\n0.003272 0.667490 0.334702 Li\n0.996728 0.332510 0.665298 Li\n0.003649 0.829998 0.669596 Mn\n0.000000 0.500000 0.000000 Mn\n0.996351 0.170002 0.330404 Mn\n0.498112 0.666716 0.832766 Fe\n0.501888 0.333284 0.167234 Fe\n0.500000 0.000000 0.500000 Fe\n0.758008 0.802115 0.915825 O\n0.261551 0.976030 0.731981 O\n0.760693 0.687163 0.596481 O\n0.747972 0.360960 0.925115 O\n0.229978 0.867232 0.414341 O\n0.224631 0.515334 0.771845 O\n0.775369 0.484666 0.228155 O\n0.770022 0.132768 0.585659 O\n0.252028 0.639040 0.074885 O\n0.239307 0.312837 0.403519 O\n0.738449 0.023970 0.268019 O\n0.241992 0.197885 0.084175 O\n",
"nsites": 22,
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"elements": [
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"Mn",
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.039849688368912,
"density_atomic": 0.09694298189027026,
"volume": 226.93752111836002,
"volume_molar": 6.2120440722738035,
"formula_full": "Li4 Mn3 Fe3 O12",
"formula_reduced": "Li4Mn3(FeO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -162.32619710999998,
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"updated_at": "2021-11-28T01:34:24.523000Z",
"spacegroup": 2
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{
"id": "mp-1199388",
"created_at": "2022-09-04T14:39:14.578583Z",
"structure_string": "Cu2 C8 N4 O20\n1.0\n-0.130588 0.308764 7.062723\n-8.694257 0.784069 -0.769098\n3.583810 -9.836683 -1.691261\nCu C N O\n2 8 4 20\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.382864 0.023789 0.150298 C\n0.617136 0.976211 0.849702 C\n0.270480 0.800520 0.048153 C\n0.729520 0.199480 0.951847 C\n0.470069 0.663130 0.367028 C\n0.529931 0.336870 0.632973 C\n0.254456 0.706200 0.344174 C\n0.745545 0.293800 0.655826 C\n0.950736 0.239979 0.303060 N\n0.049264 0.760021 0.696940 N\n0.783200 0.610499 0.065238 N\n0.216800 0.389501 0.934762 N\n0.534719 0.049693 0.238423 O\n0.465281 0.950307 0.761577 O\n0.941092 0.087792 0.244047 O\n0.058908 0.912208 0.755953 O\n0.273864 0.108587 0.105607 O\n0.726136 0.891413 0.894393 O\n0.380833 0.701751 0.051587 O\n0.619167 0.298249 0.948413 O\n0.907296 0.207279 0.007646 O\n0.092704 0.792721 0.992354 O\n0.601568 0.799905 0.443887 O\n0.398432 0.200095 0.556113 O\n0.254350 0.869643 0.399489 O\n0.745650 0.130357 0.600511 O\n0.109632 0.596875 0.281151 O\n0.890368 0.403125 0.718849 O\n0.503473 0.519009 0.317601 O\n0.496527 0.480991 0.682399 O\n0.878955 0.334832 0.390180 O\n0.121045 0.665168 0.609820 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cu-N-O",
"density": 1.7156442975415283,
"density_atomic": 0.05862606894772593,
"volume": 579.9467815301787,
"volume_molar": 10.272121034363837,
"formula_full": "Cu2 C8 N4 O20",
"formula_reduced": "CuC4(NO5)2",
"formula_anonymous": "AB2C4D10",
"energy": -239.05664878000005,
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"updated_at": "2021-11-28T01:34:41.435000Z",
"spacegroup": 2
},
{
"id": "mp-864917",
"created_at": "2022-09-04T14:39:14.599087Z",
"structure_string": "Dy2 Ni1 Ru1\n1.0\n0.000000 3.394282 3.394282\n3.394282 0.000000 3.394282\n3.394282 3.394282 0.000000\nDy Ni Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.29212759027018,
"density_atomic": 0.05114300385706167,
"volume": 78.2120661347836,
"volume_molar": 11.775101784852398,
"formula_full": "Dy2 Ni1 Ru1",
"formula_reduced": "Dy2NiRu",
"formula_anonymous": "ABC2",
"energy": -25.84662766,
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"updated_at": "2021-11-28T01:34:36.448000Z",
"spacegroup": 225
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{
"id": "mp-866079",
"created_at": "2022-09-04T14:39:21.206597Z",
"structure_string": "Mg1 Sc2 Ru1\n1.0\n0.000000 3.352473 3.352473\n3.352473 0.000000 3.352473\n3.352473 3.352473 0.000000\nMg Sc Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"density": 4.743956370259851,
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"volume": 75.35739241140128,
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"formula_full": "Mg1 Sc2 Ru1",
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"spacegroup": 225
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{
"id": "mp-1175222",
"created_at": "2022-09-04T14:39:14.588407Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.844120 0.000000 0.000000\n2.912354 5.213002 0.000000\n1.473320 2.178033 7.168579\nLi Mn Co O\n7 4 1 12\ndirect\n0.165749 0.329283 0.671279 Li\n0.339896 0.167112 0.331269 Li\n0.828859 0.683539 0.323339 Li\n0.994075 0.501063 0.004028 Li\n0.506802 0.982403 0.007859 Li\n0.664031 0.835922 0.664284 Li\n0.501030 0.502038 0.001484 Li\n0.998852 0.001149 0.000942 Mn\n0.667701 0.327808 0.668964 Mn\n0.171658 0.824243 0.669886 Mn\n0.334361 0.668499 0.330090 Mn\n0.825357 0.180926 0.324022 Co\n0.306592 0.920675 0.831123 O\n0.474101 0.761012 0.502217 O\n0.997374 0.208602 0.512302 O\n0.135517 0.102553 0.156119 O\n0.655888 0.579907 0.183732 O\n0.838567 0.371320 0.838868 O\n0.021308 0.750657 0.503126 O\n0.157712 0.628503 0.160710 O\n0.689977 0.081982 0.167036 O\n0.863005 0.898378 0.840590 O\n0.333737 0.451055 0.807784 O\n0.527852 0.241370 0.498946 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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{
"id": "mp-23517",
"created_at": "2022-09-04T14:39:14.596538Z",
"structure_string": "Rb4 Pb4 I12\n1.0\n4.863470 0.000000 0.000000\n0.000000 10.625933 0.000000\n0.000000 0.000000 17.784373\nRb Pb I\n4 4 12\ndirect\n0.750000 0.915200 0.675055 Rb\n0.250000 0.084800 0.324945 Rb\n0.750000 0.415200 0.824945 Rb\n0.250000 0.584800 0.175055 Rb\n0.750000 0.666186 0.440692 Pb\n0.250000 0.833814 0.940692 Pb\n0.750000 0.166186 0.059308 Pb\n0.250000 0.333814 0.559308 Pb\n0.250000 0.475729 0.387291 I\n0.250000 0.975729 0.112709 I\n0.750000 0.024271 0.887291 I\n0.750000 0.304927 0.213923 I\n0.750000 0.804927 0.286077 I\n0.250000 0.195073 0.713923 I\n0.250000 0.839777 0.507727 I\n0.250000 0.695073 0.786077 I\n0.750000 0.660223 0.007727 I\n0.750000 0.160223 0.492273 I\n0.250000 0.339777 0.992273 I\n0.750000 0.524271 0.612709 I\n",
"nsites": 20,
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"formula_full": "Rb4 Pb4 I12",
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{
"id": "mp-770128",
"created_at": "2022-09-04T14:39:14.598331Z",
"structure_string": "Cs12 Ti4 O14\n1.0\n10.115186 0.000000 0.000000\n0.000000 7.327924 0.000000\n0.000000 7.038682 10.176020\nCs Ti O\n12 4 14\ndirect\n0.210380 0.593699 0.780395 Cs\n0.349780 0.954986 0.424619 Cs\n0.474790 0.203936 0.050459 Cs\n0.974790 0.796064 0.449541 Cs\n0.710380 0.406301 0.719605 Cs\n0.849780 0.045014 0.075381 Cs\n0.150220 0.954986 0.924619 Cs\n0.289620 0.593699 0.280395 Cs\n0.025210 0.203936 0.550459 Cs\n0.525210 0.796064 0.949541 Cs\n0.650220 0.045014 0.575381 Cs\n0.789620 0.406301 0.219605 Cs\n0.135022 0.321383 0.127558 Ti\n0.635022 0.678617 0.372442 Ti\n0.364978 0.321383 0.627558 Ti\n0.864978 0.678617 0.872442 Ti\n0.000000 0.500000 0.000000 O\n0.910550 0.745834 0.711105 O\n0.714937 0.511052 0.926371 O\n0.661888 0.932459 0.364954 O\n0.161888 0.067541 0.135046 O\n0.214937 0.488948 0.573629 O\n0.410550 0.254166 0.788895 O\n0.500000 0.500000 0.500000 O\n0.589450 0.745834 0.211105 O\n0.785063 0.511052 0.426371 O\n0.838112 0.932459 0.864954 O\n0.338112 0.067541 0.635046 O\n0.285063 0.488948 0.073629 O\n0.089450 0.254166 0.288895 O\n",
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"density": 4.425706347647199,
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"volume": 754.2803283136051,
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"formula_full": "Cs12 Ti4 O14",
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{
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"created_at": "2022-09-04T14:39:14.601104Z",
"structure_string": "Fe8 W4 O24\n1.0\n4.624868 0.000000 0.000000\n0.000000 5.073735 0.000000\n0.000000 0.000000 16.965563\nFe W O\n8 4 24\ndirect\n0.000000 0.250000 0.552800 Fe\n0.500000 0.750000 0.947200 Fe\n0.000000 0.750000 0.447200 Fe\n0.500000 0.250000 0.052800 Fe\n0.500000 0.250000 0.722319 Fe\n0.000000 0.750000 0.777681 Fe\n0.000000 0.250000 0.222319 Fe\n0.500000 0.750000 0.277681 Fe\n0.000000 0.250000 0.884343 W\n0.500000 0.750000 0.615657 W\n0.000000 0.750000 0.115657 W\n0.500000 0.250000 0.384343 W\n0.724892 0.416047 0.297256 O\n0.224892 0.583953 0.202744 O\n0.775108 0.916047 0.202744 O\n0.275108 0.083953 0.297256 O\n0.275108 0.583953 0.702744 O\n0.775108 0.416047 0.797256 O\n0.224892 0.083953 0.797256 O\n0.724892 0.916047 0.702744 O\n0.726547 0.930026 0.374105 O\n0.226547 0.069974 0.125895 O\n0.773453 0.430026 0.125895 O\n0.273453 0.569974 0.374105 O\n0.763759 0.906601 0.540902 O\n0.263759 0.093399 0.959098 O\n0.736241 0.406601 0.959098 O\n0.236241 0.593399 0.540902 O\n0.236241 0.093399 0.459098 O\n0.736241 0.906601 0.040902 O\n0.273453 0.069974 0.625895 O\n0.763759 0.406601 0.459098 O\n0.726547 0.430026 0.625895 O\n0.226547 0.569974 0.874105 O\n0.773453 0.930026 0.874105 O\n0.263759 0.593399 0.040902 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-O-W",
"density": 6.532429651468397,
"density_atomic": 0.09042886965369819,
"volume": 398.1029524958542,
"volume_molar": 6.659533380282299,
"formula_full": "Fe8 W4 O24",
"formula_reduced": "Fe2WO6",
"formula_anonymous": "AB2C6",
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"formation_energy": null,
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"energy_uncorrected": -254.17566438,
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"updated_at": "2021-11-28T01:34:29.388000Z",
"spacegroup": 60
},
{
"id": "mp-1248468",
"created_at": "2022-09-04T14:39:11.465129Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n11.504440 0.000000 0.000000\n0.000000 7.685079 0.000000\n0.000000 0.000000 7.872505\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.913184 0.768233 0.283973 Na\n0.586816 0.731767 0.783973 Na\n0.413184 0.231767 0.716027 Na\n0.086816 0.268233 0.216027 Na\n0.104750 0.066007 0.594022 Ca\n0.395250 0.433993 0.094022 Ca\n0.604750 0.933993 0.405978 Ca\n0.895250 0.566007 0.905978 Ca\n0.991728 0.992197 0.990598 Al\n0.491728 0.007803 0.009402 Al\n0.508272 0.507803 0.490598 Al\n0.008272 0.492197 0.509402 Al\n0.642071 0.651660 0.136929 Si\n0.635544 0.358157 0.853445 Si\n0.864456 0.141843 0.353445 Si\n0.857929 0.848340 0.636929 Si\n0.142071 0.348340 0.863071 Si\n0.135544 0.641843 0.146555 Si\n0.357929 0.151660 0.363071 Si\n0.364456 0.858157 0.646555 Si\n0.082642 0.481589 0.008603 O\n0.082849 0.153931 0.900125 O\n0.060947 0.808583 0.078753 O\n0.074171 0.582233 0.327492 O\n0.090178 0.398305 0.675722 O\n0.220044 0.158174 0.381050 O\n0.227099 0.859067 0.647216 O\n0.272901 0.640933 0.147216 O\n0.279956 0.341826 0.881050 O\n0.425829 0.917767 0.827492 O\n0.439053 0.691417 0.578753 O\n0.417151 0.346069 0.400125 O\n0.409822 0.101695 0.175722 O\n0.417358 0.018411 0.508602 O\n0.582642 0.518411 0.991398 O\n0.582849 0.846069 0.099875 O\n0.590178 0.601695 0.324278 O\n0.574171 0.417767 0.672508 O\n0.560947 0.191417 0.921247 O\n0.727099 0.140933 0.352784 O\n0.720044 0.841826 0.618950 O\n0.772901 0.359067 0.852784 O\n0.779956 0.658174 0.118950 O\n0.909822 0.898305 0.824278 O\n0.917151 0.653931 0.599875 O\n0.939053 0.308583 0.421247 O\n0.925829 0.082233 0.172508 O\n0.917358 0.981589 0.491397 O\n",
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"elements": [
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"Ca",
"Al",
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"O"
],
"chemical_system": "Al-Ca-Na-O-Si",
"density": 2.4641415661245594,
"density_atomic": 0.06896273431149416,
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"formula_full": "Na4 Ca4 Al4 Si8 O28",
"formula_reduced": "NaCaAlSi2O7",
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"updated_at": "2021-11-28T01:34:29.100000Z",
"spacegroup": 19
}
]
}