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{
"id": "mp-1044463",
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"structure_string": "Ba1 Ca1 Co4 O8\n1.0\n2.709704 -4.693346 0.000000\n2.709704 4.693346 0.000000\n0.000000 0.000000 7.837580\nBa Ca Co O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.765103 Co\n0.666667 0.333333 0.765103 Co\n0.333333 0.666667 0.234897 Co\n0.666667 0.333333 0.234897 Co\n0.332877 0.332877 0.699107 O\n0.667123 0.000000 0.699107 O\n0.000000 0.667123 0.699107 O\n0.667123 0.667123 0.300893 O\n0.000000 0.332877 0.300893 O\n0.332877 0.000000 0.300893 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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{
"id": "mp-1233509",
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"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.157081 0.000000 -0.036967\n0.000000 8.540944 0.000000\n-0.040205 0.000000 5.872686\nCa Sm Tm O\n1 4 4 12\ndirect\n0.744107 0.250000 0.087361 Ca\n0.172192 0.250000 0.918978 Sm\n0.426482 0.750000 0.457594 Sm\n0.556159 0.250000 0.566905 Sm\n0.942842 0.750000 0.014342 Sm\n0.987858 0.994723 0.501025 Tm\n0.987858 0.505277 0.501025 Tm\n0.485094 0.969162 0.982928 Tm\n0.485094 0.530838 0.982928 Tm\n0.059086 0.750000 0.639129 O\n0.195650 0.584180 0.193225 O\n0.195650 0.915820 0.193225 O\n0.303064 0.451847 0.673598 O\n0.303064 0.048153 0.673598 O\n0.401458 0.250000 0.208518 O\n0.565171 0.750000 0.831094 O\n0.695251 0.921560 0.284743 O\n0.695251 0.578440 0.284743 O\n0.810222 0.057798 0.822214 O\n0.810222 0.442202 0.822214 O\n0.917808 0.250000 0.423113 O\n",
"nsites": 21,
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"formula_full": "Ca1 Sm4 Tm4 O12",
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"spacegroup": 6
},
{
"id": "mp-677716",
"created_at": "2022-09-04T14:44:14.632947Z",
"structure_string": "Rb4 Al12 Cd4 Si12 O48\n1.0\n12.297910 0.000000 0.000000\n0.045171 12.324850 0.000000\n0.082374 0.137072 12.389248\nRb Al Cd Si O\n4 12 4 12 48\ndirect\n0.531371 0.031573 0.507202 Rb\n0.028385 0.471483 0.553561 Rb\n0.476967 0.487877 0.024611 Rb\n0.711872 0.668441 0.729190 Rb\n0.625045 0.997012 0.186817 Al\n0.002178 0.360944 0.814439 Al\n0.193615 0.616405 0.010939 Al\n0.985469 0.614712 0.192242 Al\n0.806133 0.622319 0.990944 Al\n0.010040 0.625016 0.813074 Al\n0.358696 0.831642 0.002073 Al\n0.631904 0.826899 0.996416 Al\n0.996730 0.826827 0.367073 Al\n0.005555 0.835969 0.637673 Al\n0.817586 0.005541 0.631686 Al\n0.368771 0.003002 0.811130 Al\n0.189867 0.788818 0.183349 Cd\n0.814816 0.797629 0.196008 Cd\n0.183598 0.795644 0.802272 Cd\n0.850787 0.847472 0.860417 Cd\n0.369249 0.003663 0.189229 Si\n0.183410 0.999440 0.366487 Si\n0.807618 0.001937 0.375228 Si\n0.628736 0.011254 0.812387 Si\n0.375020 0.183344 0.002206 Si\n0.620865 0.186519 0.996778 Si\n0.994394 0.180123 0.369931 Si\n0.010459 0.189733 0.613575 Si\n0.183836 0.362295 0.002470 Si\n0.990717 0.357007 0.174721 Si\n0.817152 0.356606 0.988219 Si\n0.195621 0.011947 0.619055 Si\n0.293603 0.022894 0.297055 O\n0.695482 0.012165 0.308749 O\n0.310427 0.017944 0.681331 O\n0.506205 0.976349 0.783078 O\n0.777411 0.973319 0.499862 O\n0.694452 0.024365 0.699533 O\n0.368824 0.112239 0.114656 O\n0.099267 0.099905 0.353561 O\n0.636273 0.107350 0.099118 O\n0.127800 0.124860 0.619260 O\n0.881773 0.111557 0.366361 O\n0.353192 0.112885 0.896783 O\n0.908731 0.111370 0.635703 O\n0.635500 0.122574 0.882225 O\n0.496904 0.240887 0.997856 O\n0.004418 0.239611 0.487075 O\n0.290200 0.282637 0.015648 O\n0.994876 0.271461 0.276221 O\n0.700962 0.291146 0.998402 O\n0.015048 0.293939 0.689483 O\n0.103020 0.339005 0.106630 O\n0.883665 0.332481 0.101701 O\n0.121364 0.344908 0.891056 O\n0.886879 0.317004 0.886358 O\n0.238731 0.482870 0.013839 O\n0.984579 0.477647 0.224731 O\n0.783268 0.484856 0.977752 O\n0.985153 0.496321 0.770560 O\n0.106421 0.651258 0.121468 O\n0.868493 0.654449 0.114796 O\n0.128653 0.651670 0.889287 O\n0.892563 0.678712 0.884267 O\n0.301980 0.704989 0.032342 O\n0.688053 0.699169 0.969204 O\n0.979139 0.706037 0.299167 O\n0.034755 0.714090 0.703950 O\n0.994972 0.830985 0.502498 O\n0.495490 0.837863 0.994459 O\n0.309375 0.905584 0.120771 O\n0.682955 0.880069 0.120125 O\n0.125141 0.887818 0.318881 O\n0.882002 0.904289 0.318005 O\n0.121996 0.914871 0.676411 O\n0.883496 0.890651 0.696037 O\n0.305041 0.888520 0.879178 O\n0.688492 0.911101 0.886070 O\n0.489780 0.972058 0.229578 O\n0.220731 0.980572 0.491515 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.9633651138990376,
"density_atomic": 0.04260220596942351,
"volume": 1877.837031664925,
"volume_molar": 14.135748661283444,
"formula_full": "Rb4 Al12 Cd4 Si12 O48",
"formula_reduced": "RbAl3Cd(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -597.20683749,
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"updated_at": "2021-11-28T01:36:26.580000Z",
"spacegroup": 1
},
{
"id": "mp-1233087",
"created_at": "2022-09-04T14:44:14.666043Z",
"structure_string": "Sr2 Ca1 Zn2 Sn2 P4 O16\n1.0\n6.105255 -0.535484 -1.670257\n-1.978970 7.378019 -2.254814\n-1.129985 0.109688 9.552014\nSr Ca Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.255223 0.630904 0.950405 Sr\n0.744777 0.369096 0.049595 Sr\n0.000000 0.000000 0.000000 Ca\n0.157817 0.248403 0.579323 Zn\n0.842183 0.751597 0.420677 Zn\n0.524613 0.820077 0.515361 Sn\n0.475387 0.179923 0.484639 Sn\n0.321437 0.415228 0.206089 P\n0.678563 0.584772 0.793911 P\n0.737752 0.032920 0.262453 P\n0.262248 0.967080 0.737547 P\n0.881823 0.667804 0.973333 O\n0.562995 0.526315 0.206641 O\n0.653208 0.753937 0.746199 O\n0.091452 0.078331 0.692844 O\n0.437005 0.473685 0.793359 O\n0.189301 0.797134 0.576468 O\n0.810699 0.202866 0.423532 O\n0.212532 0.890324 0.859362 O\n0.346792 0.246063 0.253801 O\n0.787468 0.109676 0.140638 O\n0.118177 0.332195 0.026667 O\n0.237519 0.544667 0.305014 O\n0.762481 0.455333 0.694986 O\n0.468272 0.911262 0.198775 O\n0.908548 0.921669 0.307156 O\n0.531728 0.088738 0.801225 O\n",
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"elements": [
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],
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"volume": 406.7283202870473,
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"formula_full": "Sr2 Ca1 Zn2 Sn2 P4 O16",
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{
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"created_at": "2022-09-04T14:44:14.828846Z",
"structure_string": "Sc2 Ga4 Ni2\n1.0\n2.025963 -4.792120 0.000000\n2.025963 4.792120 0.000000\n0.000000 0.000000 6.470562\nSc Ga Ni\n2 4 2\ndirect\n0.924561 0.075439 0.250000 Sc\n0.075439 0.924561 0.750000 Sc\n0.637142 0.362858 0.450613 Ga\n0.362858 0.637142 0.549387 Ga\n0.362858 0.637142 0.950613 Ga\n0.637142 0.362858 0.049387 Ga\n0.205812 0.794188 0.250000 Ni\n0.794188 0.205812 0.750000 Ni\n",
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{
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"structure_string": "Li4 Cr2 Si6 O16\n1.0\n-1.977510 6.338295 -0.000182\n0.000077 -0.000212 8.133045\n6.999812 -0.396791 0.000075\nLi Cr Si O\n4 2 6 16\ndirect\n0.803724 0.333152 0.241543 Li\n0.196417 0.833127 0.758487 Li\n0.607316 0.812205 0.571410 Li\n0.392623 0.312215 0.428484 Li\n0.983788 0.493376 0.640120 Cr\n0.016136 0.993452 0.360048 Cr\n0.405980 0.537822 0.058980 Si\n0.594059 0.037843 0.941021 Si\n0.228697 0.174131 0.044458 Si\n0.771300 0.674157 0.955513 Si\n0.192997 0.654850 0.342521 Si\n0.806960 0.154856 0.657444 Si\n0.998210 0.722390 0.134352 O\n0.001788 0.222320 0.865630 O\n0.341232 0.041430 0.932280 O\n0.658799 0.541418 0.067714 O\n0.376734 0.341683 0.097230 O\n0.623235 0.841692 0.902742 O\n0.763162 0.109074 0.146551 O\n0.236931 0.609110 0.853523 O\n0.406206 0.631791 0.269193 O\n0.593772 0.131852 0.730781 O\n0.224440 0.116140 0.260150 O\n0.775536 0.616162 0.739847 O\n0.134898 0.477595 0.419973 O\n0.865081 0.977598 0.580036 O\n0.243332 0.809437 0.499742 O\n0.756646 0.309425 0.500229 O\n",
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"formula_full": "Li4 Cr2 Si6 O16",
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{
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"formula_full": "U6 Bi8 Rh6",
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{
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