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"results": [
{
"id": "mp-1003484",
"created_at": "2022-09-04T14:44:17.748235Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-0.007597 0.016832 -5.279636\n-2.516364 4.933198 -1.788573\n3.338798 4.956494 -0.034745\nMg Mn O\n1 4 8\ndirect\n0.500007 0.499979 0.250014 Mg\n0.041949 0.984248 0.507205 Mn\n0.997810 0.501524 0.996270 Mn\n0.957989 0.015839 0.992795 Mn\n0.002174 0.498448 0.503709 Mn\n0.218959 0.730917 0.384893 O\n0.204428 0.743558 0.914993 O\n0.180764 0.266603 0.857116 O\n0.215741 0.280831 0.346996 O\n0.819250 0.733409 0.642884 O\n0.784261 0.719168 0.153009 O\n0.781068 0.269054 0.115099 O\n0.795611 0.256407 0.585017 O\n",
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{
"id": "mp-540739",
"created_at": "2022-09-04T14:44:17.752938Z",
"structure_string": "Ba6 Y2 Ir4 O18\n1.0\n2.970553 -5.145148 0.000000\n2.970553 5.145148 0.000000\n0.000000 0.000000 14.872440\nBa Y Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.255647 Ba\n0.000000 0.000000 0.755647 Ba\n0.333333 0.666667 0.073534 Ba\n0.666667 0.333333 0.573534 Ba\n0.333333 0.666667 0.399695 Ba\n0.666667 0.333333 0.899695 Ba\n0.333333 0.666667 0.651476 Y\n0.666667 0.333333 0.151476 Y\n0.000000 0.000000 0.496200 Ir\n0.000000 0.000000 0.996200 Ir\n0.333333 0.666667 0.845214 Ir\n0.666667 0.333333 0.345214 Ir\n0.153944 0.846056 0.575114 O\n0.307888 0.153944 0.075114 O\n0.846056 0.692112 0.075114 O\n0.153944 0.307888 0.575114 O\n0.692112 0.846056 0.575114 O\n0.846056 0.153944 0.075114 O\n0.834118 0.165882 0.420723 O\n0.668237 0.834118 0.920723 O\n0.165882 0.331763 0.920723 O\n0.834118 0.668237 0.420723 O\n0.331763 0.165882 0.420723 O\n0.165882 0.834118 0.920723 O\n0.487965 0.512035 0.763574 O\n0.975930 0.487965 0.263574 O\n0.512035 0.024070 0.263574 O\n0.487965 0.975930 0.763574 O\n0.024070 0.512035 0.763574 O\n0.512035 0.487965 0.263574 O\n",
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"elements": [
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"volume": 454.6188073522955,
"volume_molar": 9.125928166729487,
"formula_full": "Ba6 Y2 Ir4 O18",
"formula_reduced": "Ba3YIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -222.5212273,
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"updated_at": "2021-11-28T01:36:25.326000Z",
"spacegroup": 186
},
{
"id": "mp-764034",
"created_at": "2022-09-04T14:44:17.756544Z",
"structure_string": "Na2 Fe4 O8\n1.0\n-3.026005 3.094328 4.316561\n3.026005 -3.094328 4.316561\n3.026005 3.094328 -4.316561\nNa Fe O\n2 4 8\ndirect\n0.874558 0.124558 0.750000 Na\n0.125442 0.875442 0.250000 Na\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.722147 0.252346 0.030199 O\n0.716022 0.262203 0.453819 O\n0.722147 0.691947 0.469801 O\n0.308384 0.262203 0.046181 O\n0.691616 0.737797 0.953819 O\n0.277853 0.308053 0.530199 O\n0.277853 0.747654 0.969801 O\n0.283978 0.737797 0.546181 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Na-O",
"density": 4.081254068332033,
"density_atomic": 0.08659527052359724,
"volume": 161.67164690807215,
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"formula_full": "Na2 Fe4 O8",
"formula_reduced": "Na(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.76558639,
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{
"id": "mp-1217879",
"created_at": "2022-09-04T14:44:17.759355Z",
"structure_string": "Y2 Tc4 Cl16 O18\n1.0\n0.000000 0.354560 6.761913\n12.790241 0.000000 0.000000\n0.000000 11.850889 0.472783\nY Tc Cl O\n2 4 16 18\ndirect\n0.027563 0.071371 0.945967 Y\n0.972437 0.571371 0.554033 Y\n0.566942 0.986878 0.494752 Tc\n0.433058 0.486878 0.005248 Tc\n0.237298 0.969546 0.495441 Tc\n0.762702 0.469546 0.004559 Tc\n0.627076 0.900374 0.655156 Cl\n0.636061 0.089633 0.334322 Cl\n0.372924 0.400374 0.844844 Cl\n0.363939 0.589633 0.165678 Cl\n0.414197 0.643244 0.908019 Cl\n0.320648 0.348412 0.109296 Cl\n0.679352 0.848412 0.390704 Cl\n0.585803 0.143244 0.591981 Cl\n0.092718 0.102760 0.638862 Cl\n0.211717 0.852500 0.359855 Cl\n0.907282 0.602760 0.861138 Cl\n0.788283 0.352500 0.140145 Cl\n0.841282 0.615926 0.100087 Cl\n0.840551 0.358497 0.862397 Cl\n0.159449 0.858497 0.637603 Cl\n0.158718 0.115926 0.399913 Cl\n0.084484 0.219062 0.986846 O\n0.944958 0.859293 0.978196 O\n0.915516 0.719062 0.513154 O\n0.055042 0.359293 0.521804 O\n0.011016 0.005721 0.158885 O\n0.025117 0.060369 0.763708 O\n0.974883 0.560369 0.736292 O\n0.988984 0.505721 0.341115 O\n0.366328 0.014096 0.936053 O\n0.160722 0.065018 0.150135 O\n0.633672 0.514096 0.563947 O\n0.839278 0.565018 0.349865 O\n0.767873 0.833446 0.989754 O\n0.680028 0.050118 0.969498 O\n0.319972 0.550118 0.530502 O\n0.232127 0.333446 0.510246 O\n0.508281 0.088733 0.939396 O\n0.491719 0.588733 0.560604 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Tc",
"Cl",
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],
"chemical_system": "Cl-O-Tc-Y",
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"density_atomic": 0.03910841238562528,
"volume": 1022.7978473169225,
"volume_molar": 15.398581513918739,
"formula_full": "Y2 Tc4 Cl16 O18",
"formula_reduced": "YTc2Cl8O9",
"formula_anonymous": "AB2C8D9",
"energy": -192.33704802,
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"spacegroup": 4
},
{
"id": "mp-1224544",
"created_at": "2022-09-04T14:44:17.770009Z",
"structure_string": "Hf5 Sc5 Ge6\n1.0\n3.988682 -6.889751 0.000000\n3.988682 6.889751 0.000000\n0.000000 0.000000 5.655995\nHf Sc Ge\n5 5 6\ndirect\n0.243766 0.998707 0.500000 Hf\n0.998707 0.243766 0.500000 Hf\n0.756624 0.756624 0.500000 Hf\n0.753586 0.998799 0.000000 Hf\n0.998799 0.753586 0.000000 Hf\n0.245296 0.245296 0.000000 Sc\n0.667719 0.334008 0.250564 Sc\n0.334008 0.667719 0.250564 Sc\n0.334008 0.667719 0.749436 Sc\n0.667719 0.334008 0.749436 Sc\n0.608669 0.000185 0.500000 Ge\n0.000185 0.608669 0.500000 Ge\n0.390502 0.390502 0.500000 Ge\n0.391262 0.000658 0.000000 Ge\n0.000658 0.391262 0.000000 Ge\n0.608686 0.608686 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ge-Hf-Sc",
"density": 8.295986807870538,
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"volume": 310.8650890187768,
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"formula_full": "Hf5 Sc5 Ge6",
"formula_reduced": "Hf5Sc5Ge6",
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"energy": -121.07299462,
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"updated_at": "2021-11-28T01:36:30.477000Z",
"spacegroup": 38
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{
"id": "mp-8278",
"created_at": "2022-09-04T14:44:17.773440Z",
"structure_string": "Ba1 Mg2 P2\n1.0\n2.195302 -3.802374 0.000000\n2.195302 3.802374 0.000000\n0.000000 0.000000 7.620548\nBa Mg P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.376927 Mg\n0.333333 0.666667 0.623073 Mg\n0.666667 0.333333 0.723244 P\n0.333333 0.666667 0.276756 P\n",
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{
"id": "mp-1190427",
"created_at": "2022-09-04T14:44:17.773150Z",
"structure_string": "La4 Sb4 O16\n1.0\n5.158752 0.000000 0.000000\n0.000000 5.439168 0.000000\n0.000000 4.512740 12.955120\nLa Sb O\n4 4 16\ndirect\n0.804340 0.657169 0.335463 La\n0.695660 0.657169 0.835463 La\n0.195660 0.342831 0.664537 La\n0.304340 0.342831 0.164537 La\n0.751654 0.917612 0.069299 Sb\n0.748346 0.917612 0.569299 Sb\n0.248346 0.082388 0.930701 Sb\n0.251654 0.082388 0.430701 Sb\n0.440052 0.752371 0.025414 O\n0.059948 0.752371 0.525414 O\n0.559948 0.247629 0.974586 O\n0.940052 0.247629 0.474586 O\n0.599214 0.987992 0.188272 O\n0.900786 0.987992 0.688272 O\n0.400786 0.012008 0.811728 O\n0.099214 0.012008 0.311728 O\n0.070003 0.139121 0.056152 O\n0.429997 0.139121 0.556152 O\n0.929997 0.860879 0.943848 O\n0.570003 0.860879 0.443848 O\n0.885223 0.588637 0.167944 O\n0.614777 0.588637 0.667944 O\n0.114777 0.411363 0.832056 O\n0.385223 0.411363 0.332056 O\n",
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{
"id": "mp-1020620",
"created_at": "2022-09-04T14:44:17.776750Z",
"structure_string": "Rb5 Li6 B11 O22\n1.0\n3.607056 5.894853 0.000000\n-3.607056 5.894853 0.000000\n0.000000 4.084614 13.295918\nRb Li B O\n5 6 11 22\ndirect\n0.049206 0.303890 0.212947 Rb\n0.696110 0.950794 0.787053 Rb\n0.468372 0.125767 0.411684 Rb\n0.874233 0.531628 0.588316 Rb\n0.020640 0.979360 0.000000 Rb\n0.574739 0.585815 0.404469 Li\n0.414185 0.425261 0.595531 Li\n0.569512 0.884116 0.232007 Li\n0.115884 0.430488 0.767993 Li\n0.912099 0.502323 0.954159 Li\n0.497677 0.087901 0.045841 Li\n0.551242 0.354188 0.164161 B\n0.645812 0.448758 0.835839 B\n0.157481 0.831042 0.409378 B\n0.168958 0.842519 0.590622 B\n0.315124 0.711205 0.234876 B\n0.288795 0.684876 0.765124 B\n0.954034 0.733022 0.316040 B\n0.266978 0.045966 0.683960 B\n0.870454 0.129546 0.500000 B\n0.601601 0.689861 0.074697 B\n0.310139 0.398399 0.925303 B\n0.563958 0.158097 0.159138 O\n0.841903 0.436042 0.840862 O\n0.424963 0.811709 0.141770 O\n0.188291 0.575037 0.858230 O\n0.777547 0.697618 0.316461 O\n0.302382 0.222453 0.683539 O\n0.666816 0.460201 0.085690 O\n0.539799 0.333184 0.914310 O\n0.433600 0.465718 0.245554 O\n0.534282 0.566400 0.754446 O\n0.682979 0.317021 0.500000 O\n0.012230 0.727070 0.406525 O\n0.272930 0.987770 0.593475 O\n0.017963 0.071655 0.410687 O\n0.928345 0.982037 0.589313 O\n0.086536 0.774181 0.225494 O\n0.225819 0.913464 0.774506 O\n0.330726 0.795753 0.318855 O\n0.204247 0.669274 0.681145 O\n0.268944 0.731056 0.500000 O\n0.709535 0.789009 0.001852 O\n0.210991 0.290465 0.998148 O\n",
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"density": 2.760280593656304,
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"volume": 565.423934219926,
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"formula_full": "Rb5 Li6 B11 O22",
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{
"id": "mp-1026415",
"created_at": "2022-09-04T14:44:17.781733Z",
"structure_string": "Mg14 Ti1 B1\n1.0\n6.303653 0.150970 0.000000\n-3.021083 5.232669 0.000000\n0.000000 0.000000 9.997308\nMg Ti B\n14 1 1\ndirect\n0.167740 0.333870 0.625000 Mg\n0.160874 0.830437 0.625000 Mg\n0.631663 0.303522 0.125000 Mg\n0.660954 0.334747 0.625000 Mg\n0.631663 0.828140 0.125000 Mg\n0.660954 0.826207 0.625000 Mg\n0.330083 0.164513 0.359462 Mg\n0.330083 0.164513 0.890538 Mg\n0.330083 0.665571 0.359462 Mg\n0.330083 0.665571 0.890538 Mg\n0.838950 0.169475 0.374688 Mg\n0.838950 0.169475 0.875312 Mg\n0.863919 0.681960 0.342778 Mg\n0.863919 0.681960 0.907222 Mg\n0.136007 0.318003 0.125000 Ti\n0.224075 0.862037 0.125000 B\n",
"nsites": 16,
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"formula_full": "Mg14 Ti1 B1",
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{
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"structure_string": "Pb4 S2 O8 F4\n1.0\n2.248614 7.276067 0.000000\n-2.248614 7.276067 0.000000\n0.000000 2.702811 8.322102\nPb S O F\n4 2 8 4\ndirect\n0.649704 0.658825 0.923999 Pb\n0.350296 0.341175 0.076001 Pb\n0.341175 0.350296 0.576001 Pb\n0.658825 0.649704 0.423999 Pb\n0.048692 0.951308 0.750000 S\n0.951308 0.048692 0.250000 S\n0.223877 0.954675 0.206318 O\n0.753307 0.243883 0.390038 O\n0.756117 0.246693 0.109962 O\n0.045325 0.776123 0.293682 O\n0.776123 0.045325 0.793682 O\n0.954675 0.223877 0.706318 O\n0.243883 0.753307 0.890038 O\n0.246693 0.756117 0.609962 O\n0.775900 0.729978 0.123313 F\n0.270022 0.224100 0.376687 F\n0.224100 0.270022 0.876687 F\n0.729978 0.775900 0.623313 F\n",
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"elements": [
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],
"chemical_system": "F-O-Pb-S",
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"formula_full": "Pb4 S2 O8 F4",
"formula_reduced": "Pb2S(O2F)2",
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"updated_at": "2021-11-28T01:36:36.068000Z",
"spacegroup": 15
},
{
"id": "mp-1016343",
"created_at": "2022-09-04T14:44:17.795002Z",
"structure_string": "Ba2 Sr2 Mg12\n1.0\n5.514253 0.000000 0.000000\n0.000000 7.232528 0.000000\n0.000000 0.000000 12.364497\nBa Sr Mg\n2 2 12\ndirect\n0.500000 0.500000 0.155293 Ba\n0.500000 0.000000 0.655293 Ba\n0.000000 0.500000 0.345994 Sr\n0.000000 0.000000 0.845994 Sr\n0.000000 0.231636 0.085268 Mg\n0.000000 0.768364 0.085268 Mg\n0.000000 0.500000 0.835986 Mg\n0.500000 0.257918 0.915369 Mg\n0.500000 0.742082 0.915369 Mg\n0.500000 0.500000 0.661454 Mg\n0.000000 0.731636 0.585268 Mg\n0.000000 0.268364 0.585268 Mg\n0.000000 0.000000 0.335986 Mg\n0.500000 0.757918 0.415369 Mg\n0.500000 0.242082 0.415369 Mg\n0.500000 0.000000 0.161454 Mg\n",
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],
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"density": 2.497115405795814,
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"formula_full": "Ba2 Sr2 Mg12",
"formula_reduced": "BaSrMg6",
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"spacegroup": 38
},
{
"id": "mp-686037",
"created_at": "2022-09-04T14:44:17.801242Z",
"structure_string": "U7 Cd3 O20\n1.0\n9.505160 3.297399 0.000000\n-9.505160 3.297399 0.000000\n0.000000 2.174929 6.172734\nU Cd O\n7 3 20\ndirect\n0.899716 0.100284 0.000000 U\n0.399187 0.600813 0.500000 U\n0.100284 0.899716 0.000000 U\n0.000000 0.000000 0.500000 U\n0.699492 0.300508 0.000000 U\n0.600813 0.399187 0.500000 U\n0.300508 0.699492 0.000000 U\n0.500000 0.500000 0.000000 Cd\n0.202414 0.797586 0.500000 Cd\n0.797586 0.202414 0.500000 Cd\n0.263994 0.468430 0.873640 O\n0.888685 0.888685 0.870225 O\n0.776904 0.969424 0.368552 O\n0.030576 0.223096 0.631448 O\n0.468430 0.263994 0.873640 O\n0.369174 0.369174 0.390106 O\n0.630826 0.630826 0.609894 O\n0.068806 0.670187 0.895210 O\n0.531570 0.736006 0.126360 O\n0.969424 0.776904 0.368552 O\n0.223096 0.030576 0.631448 O\n0.670187 0.068806 0.895210 O\n0.111315 0.111315 0.129775 O\n0.580692 0.191584 0.356724 O\n0.808416 0.419308 0.643276 O\n0.419308 0.808416 0.643276 O\n0.736006 0.531570 0.126360 O\n0.191584 0.580692 0.356724 O\n0.329813 0.931194 0.104790 O\n0.931194 0.329813 0.104790 O\n",
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"elements": [
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"chemical_system": "Cd-O-U",
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"formula_full": "U7 Cd3 O20",
"formula_reduced": "U7Cd3O20",
"formula_anonymous": "A3B7C20",
"energy": -278.10082694,
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"updated_at": "2021-11-28T01:36:34.436000Z",
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}
]
}