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{
"id": "mp-1219610",
"created_at": "2022-09-04T14:46:57.685777Z",
"structure_string": "Rb2 Eu2 Ge2 S8\n1.0\n6.644542 0.000000 0.000000\n0.000000 6.800926 0.000000\n0.000000 2.953860 8.813404\nRb Eu Ge S\n2 2 2 8\ndirect\n0.750425 0.232116 0.563855 Rb\n0.250425 0.767884 0.436145 Rb\n0.766549 0.265971 0.052476 Eu\n0.266549 0.734029 0.947524 Eu\n0.736150 0.720163 0.172989 Ge\n0.236150 0.279837 0.827011 Ge\n0.745842 0.909037 0.325837 S\n0.245842 0.090963 0.674163 S\n0.491899 0.481307 0.217437 S\n0.991899 0.518693 0.782563 S\n0.501633 0.491334 0.797030 S\n0.001633 0.508666 0.202970 S\n0.684401 0.924754 0.936157 S\n0.184401 0.075246 0.063843 S\n",
"nsites": 14,
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},
{
"id": "mp-865995",
"created_at": "2022-09-04T14:47:02.193088Z",
"structure_string": "Yb1 Sn1 Au2\n1.0\n0.000000 3.516184 3.516184\n3.516184 0.000000 3.516184\n3.516184 3.516184 0.000000\nYb Sn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"Sn",
"Au"
],
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"volume": 86.94503283686264,
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"formula_full": "Yb1 Sn1 Au2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:50.903000Z",
"spacegroup": 225
},
{
"id": "mp-1235617",
"created_at": "2022-09-04T14:46:55.045592Z",
"structure_string": "Ba2 Li1 C2 O6\n1.0\n7.351468 -0.008890 -0.288923\n-0.006251 5.557604 -0.002680\n-1.680185 0.000289 4.207393\nBa Li C O\n2 1 2 6\ndirect\n0.237941 0.770056 0.860933 Ba\n0.747341 0.269915 0.101412 Ba\n0.131974 0.268723 0.956251 Li\n0.196947 0.268532 0.497162 C\n0.760933 0.769173 0.496591 C\n0.178224 0.061314 0.324888 O\n0.170330 0.475379 0.321485 O\n0.341403 0.272432 0.807590 O\n0.632259 0.768859 0.196182 O\n0.828858 0.565245 0.642370 O\n0.829347 0.973370 0.642359 O\n",
"nsites": 11,
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"elements": [
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"C",
"O"
],
"chemical_system": "Ba-C-Li-O",
"density": 3.941420235680383,
"density_atomic": 0.06501128999862665,
"volume": 169.20138025614278,
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"formula_full": "Ba2 Li1 C2 O6",
"formula_reduced": "Ba2Li(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -79.26856723,
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"updated_at": "2021-11-28T01:37:50.904000Z",
"spacegroup": 6
},
{
"id": "mp-1223897",
"created_at": "2022-09-04T14:47:08.102180Z",
"structure_string": "Ho8 Sb3 O8\n1.0\n1.881299 6.629710 0.000000\n-1.881299 6.629710 0.000000\n0.000000 4.410550 14.351136\nHo Sb O\n8 3 8\ndirect\n0.454819 0.454343 0.830949 Ho\n0.545657 0.545181 0.169051 Ho\n0.643403 0.643415 0.569112 Ho\n0.356585 0.356597 0.430888 Ho\n0.877731 0.877862 0.652504 Ho\n0.122138 0.122269 0.347496 Ho\n0.719757 0.720558 0.911550 Ho\n0.279442 0.280243 0.088450 Ho\n0.172276 0.170492 0.733317 Sb\n0.829508 0.827724 0.266683 Sb\n0.953006 0.046994 0.000000 Sb\n0.294589 0.298030 0.933733 O\n0.701970 0.705411 0.066267 O\n0.882011 0.883820 0.798130 O\n0.116180 0.117989 0.201870 O\n0.165026 0.164636 0.485952 O\n0.835364 0.834974 0.514048 O\n0.469813 0.469676 0.630835 O\n0.530324 0.530187 0.369165 O\n",
"nsites": 19,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 8.408347561976994,
"density_atomic": 0.053074384801074306,
"volume": 357.9881344119774,
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"formula_full": "Ho8 Sb3 O8",
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"formula_anonymous": "A3B8C8",
"energy": -148.90025532,
"energy_per_atom": -7.8368555431578955,
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"updated_at": "2021-11-28T01:37:50.906000Z",
"spacegroup": 5
},
{
"id": "mp-979259",
"created_at": "2022-09-04T14:47:03.482091Z",
"structure_string": "V2 Re1 Mo1\n1.0\n0.000000 3.056681 3.056681\n3.056681 0.000000 3.056681\n3.056681 3.056681 0.000000\nV Re Mo\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"Re",
"Mo"
],
"chemical_system": "Mo-Re-V",
"density": 11.164361791920616,
"density_atomic": 0.07002927711871071,
"volume": 57.11896744584935,
"volume_molar": 8.599461550619061,
"formula_full": "V2 Re1 Mo1",
"formula_reduced": "V2ReMo",
"formula_anonymous": "ABC2",
"energy": -42.56160373,
"energy_per_atom": -10.6404009325,
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"energy_uncorrected": -42.56160373,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:50.911000Z",
"spacegroup": 225
},
{
"id": "mp-625521",
"created_at": "2022-09-04T14:46:58.864653Z",
"structure_string": "H3 Br1 O1\n1.0\n2.476209 3.486419 0.000000\n-2.476209 3.486419 0.000000\n0.000000 1.714341 4.084576\nH Br O\n3 1 1\ndirect\n0.685528 0.685528 0.352441 H\n0.357325 0.692058 0.680036 H\n0.692058 0.357325 0.680036 H\n0.983913 0.983913 0.988660 Br\n0.539758 0.539758 0.536286 O\n",
"nsites": 5,
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"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 2.329276515930034,
"density_atomic": 0.0708967211084096,
"volume": 70.52512333192955,
"volume_molar": 8.494244396424799,
"formula_full": "H3 Br1 O1",
"formula_reduced": "H3BrO",
"formula_anonymous": "ABC3",
"energy": -21.91796181,
"energy_per_atom": -4.383592362,
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"updated_at": "2021-11-28T01:37:50.912000Z",
"spacegroup": 8
},
{
"id": "mp-1245199",
"created_at": "2022-09-04T14:46:54.654058Z",
"structure_string": "Zn50 S50\n1.0\n12.415737 0.140378 -0.218467\n0.147236 13.169912 0.038263\n-0.198729 0.039143 14.551491\nZn S\n50 50\ndirect\n0.077240 0.083899 0.028330 Zn\n0.645392 0.135467 0.248006 Zn\n0.378547 0.195919 0.229678 Zn\n0.865009 0.699210 0.044501 Zn\n0.266078 0.226030 0.492199 Zn\n0.750940 0.625928 0.828822 Zn\n0.915108 0.519582 0.190479 Zn\n0.231355 0.778465 0.530913 Zn\n0.912940 0.552510 0.704431 Zn\n0.189819 0.454867 0.278116 Zn\n0.438550 0.899885 0.415224 Zn\n0.164986 0.911615 0.199972 Zn\n0.347708 0.723277 0.267869 Zn\n0.809013 0.360276 0.335827 Zn\n0.013850 0.091516 0.798199 Zn\n0.377369 0.545100 0.465719 Zn\n0.818841 0.299451 0.837179 Zn\n0.436477 0.323020 0.643286 Zn\n0.779860 0.275063 0.108079 Zn\n0.782529 0.066387 0.992585 Zn\n0.096277 0.885236 0.429132 Zn\n0.842005 0.775057 0.285222 Zn\n0.446221 0.739378 0.990880 Zn\n0.536597 0.267728 0.898344 Zn\n0.714329 0.973989 0.806441 Zn\n0.723515 0.139061 0.434541 Zn\n0.930065 0.025004 0.246681 Zn\n0.830979 0.518734 0.479232 Zn\n0.182247 0.645011 0.687850 Zn\n0.804144 0.065156 0.693278 Zn\n0.157192 0.198511 0.285043 Zn\n0.663353 0.878967 0.524088 Zn\n0.683320 0.637408 0.469928 Zn\n0.220165 0.314865 0.017902 Zn\n0.069448 0.514097 0.494322 Zn\n0.194449 0.664849 0.053804 Zn\n0.578218 0.351006 0.426337 Zn\n0.981045 0.459960 0.977301 Zn\n0.151866 0.966274 0.578097 Zn\n0.472849 0.064952 0.508409 Zn\n0.208171 0.524773 0.834992 Zn\n0.182910 0.754781 0.833518 Zn\n0.257814 0.468065 0.675311 Zn\n0.013951 0.801765 0.750694 Zn\n0.414715 0.978688 0.135548 Zn\n0.739683 0.797250 0.954568 Zn\n0.317036 0.164159 0.729804 Zn\n0.472603 0.675145 0.669595 Zn\n0.432354 0.510201 0.233712 Zn\n0.613719 0.994115 0.361360 Zn\n0.344514 0.894797 0.007611 S\n0.497561 0.206851 0.756659 S\n0.854730 0.474509 0.848098 S\n0.564230 0.612227 0.808185 S\n0.566984 0.541643 0.128442 S\n0.673835 0.315453 0.232862 S\n0.567458 0.754589 0.874049 S\n0.021806 0.109636 0.473507 S\n0.932675 0.368502 0.106094 S\n0.543471 0.495112 0.992108 S\n0.310397 0.125438 0.354401 S\n0.427795 0.505926 0.618827 S\n0.205117 0.094548 0.837129 S\n0.713285 0.238585 0.953598 S\n0.014068 0.852288 0.286749 S\n0.239361 0.138961 0.973288 S\n0.024222 0.606500 0.065594 S\n0.497633 0.128122 0.133069 S\n0.127494 0.391071 0.900359 S\n0.748188 0.306351 0.475888 S\n0.225202 0.448417 0.430695 S\n0.233163 0.302954 0.644118 S\n0.303515 0.064803 0.592181 S\n0.070236 0.247085 0.420371 S\n0.244132 0.320280 0.179472 S\n0.900111 0.212626 0.723996 S\n0.426051 0.389990 0.962314 S\n0.696565 0.826522 0.369932 S\n0.297239 0.647695 0.925852 S\n0.265945 0.587732 0.196867 S\n0.316081 0.773545 0.681889 S\n0.791243 0.654092 0.186196 S\n0.364370 0.726842 0.429290 S\n0.889461 0.056155 0.400793 S\n0.952868 0.469419 0.342220 S\n0.462566 0.248810 0.500969 S\n0.190946 0.849106 0.048487 S\n0.507357 0.694441 0.141552 S\n0.081083 0.677719 0.554626 S\n0.667706 0.045327 0.563832 S\n0.792060 0.085581 0.152991 S\n0.852412 0.715971 0.727535 S\n0.089841 0.077049 0.184542 S\n0.341778 0.897552 0.259383 S\n0.947016 0.443261 0.591377 S\n0.008571 0.962654 0.679058 S\n0.650001 0.952968 0.950654 S\n0.951063 0.022356 0.935551 S\n0.521712 0.507678 0.371682 S\n0.611262 0.733877 0.584588 S\n",
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],
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"volume": 2378.4814179564814,
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"formula_full": "Zn50 S50",
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{
"id": "mp-1198940",
"created_at": "2022-09-04T14:46:58.648134Z",
"structure_string": "Nd6 Co8 Sn26\n1.0\n9.654140 0.000000 0.000000\n0.000000 9.654140 0.000000\n0.000000 0.000000 9.654140\nNd Co Sn\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.801622 0.342472 0.500000 Sn\n0.657528 0.500000 0.801622 Sn\n0.500000 0.198378 0.657528 Sn\n0.198378 0.657528 0.500000 Sn\n0.342472 0.500000 0.198378 Sn\n0.500000 0.801622 0.342472 Sn\n0.801622 0.657528 0.500000 Sn\n0.657528 0.500000 0.198378 Sn\n0.198378 0.342472 0.500000 Sn\n0.342472 0.500000 0.801622 Sn\n0.500000 0.801622 0.657528 Sn\n0.500000 0.198378 0.342472 Sn\n0.301622 0.000000 0.842472 Sn\n0.157528 0.301622 0.000000 Sn\n0.000000 0.157528 0.698378 Sn\n0.698378 0.000000 0.157528 Sn\n0.842472 0.698378 0.000000 Sn\n0.000000 0.842472 0.301622 Sn\n0.301622 0.000000 0.157528 Sn\n0.157528 0.698378 0.000000 Sn\n0.698378 0.000000 0.842472 Sn\n0.842472 0.301622 0.000000 Sn\n0.000000 0.157528 0.301622 Sn\n0.000000 0.842472 0.698378 Sn\n",
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"formula_full": "Nd6 Co8 Sn26",
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{
"id": "mp-1110927",
"created_at": "2022-09-04T14:47:01.378467Z",
"structure_string": "K3 Ce1 Br6\n1.0\n0.000000 6.026106 6.026106\n6.026106 0.000000 6.026106\n6.026106 6.026106 0.000000\nK Ce Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.759849 0.240151 0.240151 Br\n0.240151 0.240151 0.759849 Br\n0.240151 0.759849 0.759849 Br\n0.240151 0.759849 0.240151 Br\n0.759849 0.240151 0.759849 Br\n0.759849 0.759849 0.240151 Br\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.022720 0.000000 0.000000\n1.260130 9.686247 0.000000\n0.281255 0.435899 9.976471\nLi Mn Co O\n9 2 5 16\ndirect\n0.867129 0.256791 0.811380 Li\n0.131829 0.746388 0.686076 Li\n0.378992 0.251888 0.563408 Li\n0.628263 0.751638 0.441241 Li\n0.874075 0.248399 0.308415 Li\n0.118788 0.747889 0.186569 Li\n0.360415 0.254847 0.065439 Li\n0.637763 0.741738 0.937107 Li\n0.250711 0.499612 0.875003 Li\n0.998691 0.000069 0.999649 Mn\n0.250613 0.500009 0.375016 Mn\n0.494173 0.999509 0.748635 Co\n0.765957 0.499360 0.635611 Co\n0.000423 0.001362 0.500307 Co\n0.506178 0.999158 0.251646 Co\n0.734380 0.501052 0.114306 Co\n0.398955 0.118312 0.901174 O\n0.695240 0.614961 0.763738 O\n0.946468 0.114610 0.653033 O\n0.168232 0.614832 0.528309 O\n0.456475 0.116086 0.403245 O\n0.664771 0.610893 0.272646 O\n0.960924 0.113135 0.155887 O\n0.155041 0.613935 0.038334 O\n0.349919 0.385858 0.711179 O\n0.542446 0.886123 0.595695 O\n0.836600 0.389235 0.477501 O\n0.055356 0.884354 0.348053 O\n0.331803 0.385236 0.222137 O\n0.595054 0.883763 0.097777 O\n0.803702 0.384586 0.986856 O\n0.040636 0.884371 0.844628 O\n",
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],
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"volume_molar": 5.4970707613995735,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
"id": "mp-771907",
"created_at": "2022-09-04T14:46:56.012417Z",
"structure_string": "Li4 Mn5 Sn3 O16\n1.0\n3.065284 5.268397 0.000000\n-3.065284 5.268397 0.000000\n0.000000 0.110320 9.865246\nLi Mn Sn O\n4 5 3 16\ndirect\n0.322487 0.322487 0.883849 Li\n0.018290 0.018290 0.993234 Li\n0.014720 0.014720 0.500906 Li\n0.660377 0.660377 0.394388 Li\n0.330352 0.330352 0.496598 Mn\n0.167300 0.167300 0.217537 Mn\n0.659075 0.659075 0.990090 Mn\n0.337308 0.825679 0.715196 Mn\n0.825679 0.337308 0.715196 Mn\n0.165748 0.661039 0.214639 Sn\n0.661039 0.165748 0.214639 Sn\n0.829404 0.829404 0.714213 Sn\n0.166461 0.688371 0.601784 O\n0.480933 0.480933 0.339502 O\n0.325282 0.325282 0.100500 O\n0.006131 0.006131 0.318489 O\n0.007421 0.007421 0.810651 O\n0.688371 0.166461 0.601784 O\n0.029780 0.469147 0.334421 O\n0.469147 0.029780 0.334421 O\n0.846333 0.846333 0.093152 O\n0.164082 0.164082 0.611182 O\n0.504255 0.957149 0.832637 O\n0.957149 0.504255 0.832637 O\n0.656113 0.656113 0.606437 O\n0.318776 0.854198 0.105677 O\n0.511057 0.511057 0.828088 O\n0.854198 0.318776 0.105677 O\n",
"nsites": 28,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.766297189066882,
"density_atomic": 0.08787612628343212,
"volume": 318.6303400503787,
"volume_molar": 6.852988422107307,
"formula_full": "Li4 Mn5 Sn3 O16",
"formula_reduced": "Li4Mn5Sn3O16",
"formula_anonymous": "A3B4C5D16",
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"spacegroup": 8
},
{
"id": "mp-557263",
"created_at": "2022-09-04T14:47:02.995326Z",
"structure_string": "H24 C4 N8 O12\n1.0\n6.586091 0.000000 0.000000\n0.000000 6.589957 0.000000\n0.000000 0.000000 10.715768\nH C N O\n24 4 8 12\ndirect\n0.250000 0.477004 0.953585 H\n0.250000 0.026052 0.937419 H\n0.113847 0.189899 0.555968 H\n0.386153 0.310101 0.055968 H\n0.113847 0.310101 0.055968 H\n0.879100 0.814559 0.157000 H\n0.750000 0.522996 0.046415 H\n0.379100 0.185441 0.843000 H\n0.379100 0.314559 0.343000 H\n0.750000 0.973948 0.062581 H\n0.120900 0.185441 0.843000 H\n0.613847 0.689899 0.944032 H\n0.120900 0.314559 0.343000 H\n0.250000 0.473948 0.437419 H\n0.250000 0.022996 0.453585 H\n0.750000 0.526052 0.562581 H\n0.620900 0.685441 0.657000 H\n0.750000 0.977004 0.546415 H\n0.613847 0.810101 0.444032 H\n0.620900 0.814559 0.157000 H\n0.879100 0.685441 0.657000 H\n0.886153 0.689899 0.944032 H\n0.386153 0.189899 0.555968 H\n0.886153 0.810101 0.444032 H\n0.250000 0.172393 0.498369 C\n0.750000 0.672393 0.001631 C\n0.750000 0.827607 0.501631 C\n0.250000 0.327607 0.998369 C\n0.250000 0.330615 0.399431 N\n0.250000 0.169385 0.899431 N\n0.250000 0.734304 0.700882 N\n0.750000 0.830615 0.100569 N\n0.250000 0.765696 0.200882 N\n0.750000 0.669385 0.600569 N\n0.750000 0.265696 0.299118 N\n0.750000 0.234304 0.799118 N\n0.916660 0.225676 0.244225 O\n0.083340 0.774324 0.755775 O\n0.750000 0.157825 0.907146 O\n0.916660 0.274324 0.744225 O\n0.416660 0.725676 0.255775 O\n0.583340 0.274324 0.744225 O\n0.750000 0.342175 0.407146 O\n0.250000 0.842175 0.092854 O\n0.083340 0.725676 0.255775 O\n0.416660 0.774324 0.755775 O\n0.583340 0.225676 0.244225 O\n0.250000 0.657825 0.592854 O\n",
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],
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"formula_full": "H24 C4 N8 O12",
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}
]
}