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{
"id": "mp-30488",
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{
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{
"id": "mp-779716",
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"structure_string": "Cs16 Ge4 O16\n1.0\n7.241246 0.000000 0.000000\n0.000000 11.544426 0.000000\n0.000000 4.358193 10.870528\nCs Ge O\n16 4 16\ndirect\n0.589740 0.297093 0.063706 Cs\n0.116405 0.416960 0.153980 Cs\n0.910260 0.797093 0.063706 Cs\n0.337754 0.107531 0.368720 Cs\n0.383595 0.916960 0.153980 Cs\n0.827878 0.207752 0.423312 Cs\n0.162246 0.607531 0.368720 Cs\n0.327878 0.292248 0.576688 Cs\n0.672122 0.707752 0.423312 Cs\n0.837754 0.392469 0.631280 Cs\n0.172122 0.792248 0.576688 Cs\n0.616405 0.083040 0.846020 Cs\n0.662246 0.892469 0.631280 Cs\n0.089740 0.202907 0.936294 Cs\n0.883595 0.583040 0.846020 Cs\n0.410260 0.702907 0.936294 Cs\n0.874346 0.008629 0.242081 Ge\n0.625654 0.508629 0.242081 Ge\n0.374346 0.491371 0.757919 Ge\n0.125654 0.991371 0.757919 Ge\n0.771848 0.023590 0.096174 O\n0.004404 0.150007 0.217842 O\n0.728152 0.523590 0.096174 O\n0.478949 0.371794 0.300624 O\n0.495596 0.650007 0.217842 O\n0.809121 0.491645 0.352823 O\n0.021051 0.871794 0.300624 O\n0.309121 0.008355 0.647177 O\n0.690879 0.991645 0.352823 O\n0.978949 0.128206 0.699376 O\n0.190879 0.508355 0.647177 O\n0.504404 0.349993 0.782158 O\n0.521051 0.628206 0.699376 O\n0.271848 0.476410 0.903826 O\n0.995596 0.849993 0.782158 O\n0.228152 0.976410 0.903826 O\n",
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"density": 4.884474934450735,
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"formula_full": "Cs16 Ge4 O16",
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{
"id": "mp-862849",
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"structure_string": "Ac2 Ni1 Ir1\n1.0\n0.000000 3.695910 3.695910\n3.695910 0.000000 3.695910\n3.695910 3.695910 0.000000\nAc Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Ac2 Ni1 Ir1",
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{
"id": "mp-1183900",
"created_at": "2022-09-04T14:41:58.344300Z",
"structure_string": "Co1 Pb3\n1.0\n0.000000 3.695916 3.695916\n3.695916 0.000000 3.695916\n3.695916 3.695916 0.000000\nCo Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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"volume": 100.97091037880867,
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"spacegroup": 225
},
{
"id": "mp-510273",
"created_at": "2022-09-04T14:44:56.203533Z",
"structure_string": "Cs2 Sb2 O4\n1.0\n5.070295 4.147897 0.000000\n-5.070295 4.147897 0.000000\n0.000000 3.025660 4.801114\nCs Sb O\n2 2 4\ndirect\n0.647402 0.352598 0.750000 Cs\n0.352598 0.647402 0.250000 Cs\n0.921995 0.078005 0.250000 Sb\n0.078005 0.921995 0.750000 Sb\n0.785930 0.872788 0.703049 O\n0.214070 0.127212 0.296951 O\n0.127212 0.214070 0.796951 O\n0.872788 0.785930 0.203049 O\n",
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"volume": 201.9450468331469,
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"formula_full": "Cs2 Sb2 O4",
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"spacegroup": 15
},
{
"id": "mp-1215648",
"created_at": "2022-09-04T14:39:19.587356Z",
"structure_string": "Zn4 Te3 O1\n1.0\n-2.948231 -2.948231 0.000000\n0.000000 2.948231 -2.948231\n8.727484 -8.727484 -5.779253\nZn Te O\n4 3 1\ndirect\n0.988671 0.977341 0.966012 Zn\n0.746192 0.492384 0.238575 Zn\n0.504263 0.008525 0.512788 Zn\n0.263368 0.526736 0.790105 Zn\n0.054262 0.108524 0.162786 Te\n0.811895 0.623790 0.435686 Te\n0.569669 0.139339 0.709008 Te\n0.311680 0.623361 0.935041 O\n",
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"volume": 201.95338307276594,
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"formula_full": "Zn4 Te3 O1",
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"formula_anonymous": "AB3C4",
"energy": -25.21200538,
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{
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{
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"structure_string": "Mn1 Zn1 Ga4 Se8\n1.0\n5.650787 0.000000 0.000000\n0.000000 5.650787 0.000000\n0.000000 0.000000 11.068266\nMn Zn Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.750661 Ga\n0.000000 0.500000 0.249339 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.241201 0.734704 0.867051 Se\n0.743739 0.233099 0.365977 Se\n0.758799 0.265296 0.867051 Se\n0.256261 0.766901 0.365977 Se\n0.265296 0.241201 0.132949 Se\n0.766901 0.743739 0.634023 Se\n0.734704 0.758799 0.132949 Se\n0.233099 0.256261 0.634023 Se\n",
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{
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"structure_string": "Tl4 In4 Hg4 S12\n1.0\n2.007618 7.122761 0.000000\n-2.007618 7.122761 0.000000\n0.000000 5.344850 21.185081\nTl In Hg S\n4 4 4 12\ndirect\n0.100326 0.888968 0.921577 Tl\n0.111032 0.899674 0.578423 Tl\n0.899674 0.111032 0.078423 Tl\n0.888968 0.100326 0.421577 Tl\n0.815992 0.698002 0.824405 In\n0.301998 0.184008 0.675595 In\n0.184008 0.301998 0.175595 In\n0.698002 0.815992 0.324405 In\n0.567512 0.432488 0.750000 Hg\n0.432488 0.567512 0.250000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.437826 0.315296 0.847264 S\n0.684704 0.562174 0.652736 S\n0.562174 0.684704 0.152736 S\n0.315296 0.437826 0.347264 S\n0.207207 0.092720 0.796734 S\n0.907280 0.792793 0.703266 S\n0.792793 0.907280 0.203266 S\n0.092720 0.207207 0.296734 S\n0.745401 0.576841 0.943065 S\n0.423159 0.254599 0.556935 S\n0.254599 0.423159 0.056935 S\n0.576841 0.745401 0.443065 S\n",
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"elements": [
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{
"id": "mp-1209501",
"created_at": "2022-09-04T14:48:16.578505Z",
"structure_string": "Rb2 Pr2 Cl8 O8\n1.0\n7.164254 0.000000 0.000000\n0.000000 8.021486 0.000000\n0.000000 0.000000 8.786015\nRb Pr Cl O\n2 2 8 8\ndirect\n0.000000 0.104584 0.000000 Rb\n0.500000 0.895416 0.500000 Rb\n0.000000 0.426629 0.500000 Pr\n0.500000 0.573371 0.000000 Pr\n0.182269 0.610345 0.227217 Cl\n0.817731 0.610345 0.772783 Cl\n0.317731 0.389655 0.727217 Cl\n0.682269 0.389655 0.272783 Cl\n0.154691 0.172523 0.338811 Cl\n0.845309 0.172523 0.661189 Cl\n0.345309 0.827477 0.838811 Cl\n0.654691 0.827477 0.161189 Cl\n0.442431 0.170985 0.052993 O\n0.557569 0.170985 0.947007 O\n0.057569 0.829015 0.552993 O\n0.942431 0.829015 0.447007 O\n0.263435 0.582091 0.403267 O\n0.736565 0.582091 0.596733 O\n0.236565 0.417909 0.903267 O\n0.763435 0.417909 0.096733 O\n",
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{
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"structure_string": "K4 Mn6 S8\n1.0\n6.027012 0.000000 0.000000\n0.000000 7.312837 0.000000\n0.000000 4.234237 10.310464\nK Mn S\n4 6 8\ndirect\n0.494496 0.500000 0.750000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.505504 0.500000 0.250000 K\n0.249962 0.001284 0.529134 Mn\n0.249962 0.998716 0.970866 Mn\n0.750038 0.998716 0.470866 Mn\n0.750038 0.001284 0.029134 Mn\n0.249400 0.000000 0.250000 Mn\n0.750600 0.000000 0.750000 Mn\n0.534634 0.791877 0.936881 S\n0.032557 0.792166 0.166964 S\n0.032557 0.207834 0.333036 S\n0.534634 0.208123 0.563119 S\n0.967443 0.792166 0.666964 S\n0.967443 0.207834 0.833036 S\n0.465366 0.791877 0.436881 S\n0.465366 0.208123 0.063119 S\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.47136399,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 30.0010339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.984000Z",
"spacegroup": 13
}
]
}