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{
"id": "jvasp-9153",
"created_at": "2022-09-04T14:37:33.743532Z",
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"structure_string": "Ir4 N8\n1.0\n0.000000 4.882553 0.001526\n4.936911 0.000000 0.000000\n0.000000 -1.517086 -4.681582\nIr N\n4 8\ndirect\n0.233395 0.499796 0.720791 Ir\n0.766603 0.999796 0.779207 Ir\n0.766603 0.500204 0.279207 Ir\n0.233395 0.000204 0.220792 Ir\n0.324697 0.913684 0.659060 N\n0.675301 0.413684 0.840939 N\n0.675302 0.086316 0.340939 N\n0.324697 0.586316 0.159060 N\n0.185789 0.402676 0.299408 N\n0.814210 0.902676 0.200591 N\n0.814210 0.597324 0.700591 N\n0.185788 0.097324 0.799408 N\n",
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{
"id": "jvasp-29486",
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"updated_at": "2022-09-04T14:37:33.948741Z",
"structure_string": "Ge4 Pb8 S16\n1.0\n7.502515 0.000000 -2.621939\n0.000000 9.215873 0.000000\n0.078676 0.000000 10.572254\nGe Pb S\n4 8 16\ndirect\n0.706613 0.811840 0.994449 Ge\n0.793388 0.311840 0.505551 Ge\n0.293388 0.188160 0.005551 Ge\n0.206613 0.688159 0.494449 Ge\n0.800462 0.168568 0.840808 Pb\n0.247904 0.057392 0.648630 Pb\n0.747904 0.442607 0.148631 Pb\n0.752097 0.942607 0.351369 Pb\n0.199540 0.831432 0.159192 Pb\n0.300461 0.331432 0.340808 Pb\n0.252097 0.557392 0.851369 Pb\n0.699540 0.668567 0.659191 Pb\n0.372089 0.512695 0.624486 S\n0.568192 0.906307 0.793105 S\n0.866549 0.634185 0.946041 S\n0.133452 0.365815 0.053959 S\n0.931810 0.406307 0.706895 S\n0.872089 0.987304 0.124487 S\n0.461541 0.298632 0.899501 S\n0.431809 0.093693 0.206895 S\n0.038460 0.798632 0.600498 S\n0.538460 0.701368 0.100498 S\n0.366548 0.865815 0.446041 S\n0.127912 0.012695 0.875513 S\n0.627912 0.487304 0.375513 S\n0.961541 0.201368 0.399502 S\n0.068192 0.593692 0.293105 S\n0.633453 0.134185 0.553959 S\n",
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{
"id": "jvasp-53214",
"created_at": "2022-09-04T14:37:34.088178Z",
"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.060298222490366274,
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"volume_molar": 9.987260836689082,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
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{
"id": "jvasp-21738",
"created_at": "2022-09-04T14:37:34.438779Z",
"updated_at": "2022-09-04T14:37:34.438806Z",
"structure_string": "Na2 Pr4 Ir2 O12\n1.0\n0.000000 5.551940 -0.001057\n6.007028 0.000000 0.000000\n0.000000 -5.435165 -7.995294\nNa Pr Ir O\n2 4 2 12\ndirect\n-0.000001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.773737 0.425531 0.752232 Pr\n0.773737 0.074469 0.252232 Pr\n0.226262 0.925532 0.747768 Pr\n0.226263 0.574469 0.247768 Pr\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.153048 0.823652 0.449036 O\n0.846951 0.323652 0.050965 O\n0.620493 0.457200 0.234518 O\n0.379507 0.957200 0.265482 O\n0.379506 0.542800 0.765482 O\n0.271505 0.216759 0.937061 O\n0.728494 0.783241 0.062939 O\n0.271506 0.283241 0.437061 O\n0.153048 0.676349 0.949035 O\n0.728493 0.716759 0.562939 O\n0.620492 0.042800 0.734518 O\n0.846951 0.176348 0.550964 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ir-Na-O-Pr",
"density": 7.385029772673294,
"density_atomic": 0.07499545313857638,
"volume": 266.6828342652195,
"volume_molar": 8.030007831104516,
"formula_full": "Na2 Pr4 Ir2 O12",
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},
{
"id": "jvasp-22217",
"created_at": "2022-09-04T14:37:34.851724Z",
"updated_at": "2022-09-04T14:37:34.851745Z",
"structure_string": "Sr4 Y2 Ir2 O12\n1.0\n0.000000 5.806967 0.000693\n5.846632 0.000000 0.000000\n0.000000 -5.752477 -8.230087\nSr Y Ir O\n4 2 2 12\ndirect\n0.741716 0.965285 0.749203 Sr\n0.258285 0.465285 0.750798 Sr\n0.258285 0.034715 0.250797 Sr\n0.741716 0.534714 0.249203 Sr\n0.000000 0.500000 0.000000 Y\n-0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.265480 0.701069 0.537078 O\n0.734521 0.201069 0.962923 O\n0.659515 0.727243 0.961618 O\n0.340485 0.227243 0.538383 O\n0.340485 0.272757 0.038383 O\n0.193289 0.015990 0.764420 O\n0.806712 0.984009 0.235580 O\n0.193289 0.484009 0.264420 O\n0.265480 0.798930 0.037077 O\n0.806712 0.515990 0.735581 O\n0.659515 0.772756 0.461618 O\n0.734521 0.298930 0.462923 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ir-O-Sr-Y",
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"density_atomic": 0.07158246994967027,
"volume": 279.398014822093,
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"formula_full": "Sr4 Y2 Ir2 O12",
"formula_reduced": "Sr2YIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-29891",
"created_at": "2022-09-04T14:37:35.095744Z",
"updated_at": "2022-09-04T14:37:35.095762Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.851728 -0.164297 0.000000\n-0.234196 5.954803 0.000000\n0.000000 0.000000 11.850946\nMn H S O\n4 8 4 16\ndirect\n0.631665 0.795715 0.721239 Mn\n0.368335 0.204284 0.278762 Mn\n0.131665 0.295716 0.778762 Mn\n0.868335 0.704283 0.221239 Mn\n0.972453 0.743183 0.516892 H\n0.527546 0.756816 0.016892 H\n0.609680 0.414838 0.893352 H\n0.472453 0.243183 0.983109 H\n0.890320 0.085160 0.393351 H\n0.390320 0.585161 0.106649 H\n0.109679 0.914839 0.606649 H\n0.027547 0.256816 0.483109 H\n0.568516 0.288522 0.599071 S\n0.931484 0.211477 0.099071 S\n0.431484 0.711477 0.400929 S\n0.068515 0.788522 0.900929 S\n0.449057 0.305597 0.906670 O\n0.050943 0.194403 0.406670 O\n0.550943 0.694402 0.093330 O\n0.949057 0.805596 0.593330 O\n0.874167 0.289152 0.627675 O\n0.125832 0.710847 0.372325 O\n0.374167 0.789152 0.872325 O\n0.075078 0.426761 0.156872 O\n0.575077 0.926761 0.343128 O\n0.924922 0.573238 0.843129 O\n0.951164 0.973804 0.823753 O\n0.548835 0.526194 0.323753 O\n0.048836 0.026195 0.176247 O\n0.451164 0.473805 0.676247 O\n0.625833 0.210847 0.127675 O\n0.424922 0.073238 0.656872 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.09358621921423667,
"volume": 341.93068454604315,
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"formula_full": "Mn4 H8 S4 O16",
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},
{
"id": "jvasp-29398",
"created_at": "2022-09-04T14:38:00.890551Z",
"updated_at": "2022-09-04T14:38:00.890575Z",
"structure_string": "V2 F8\n1.0\n4.998836 0.000000 0.000000\n0.000000 4.713495 -2.573674\n0.000000 0.042498 5.307527\nV F\n2 8\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.814420 0.353071 0.100968 F\n0.314420 0.146929 0.899033 F\n0.621471 0.362741 0.649494 F\n0.121470 0.137258 0.350507 F\n0.378530 0.637258 0.350507 F\n0.878531 0.862741 0.649494 F\n0.685581 0.853070 0.100968 F\n0.185580 0.646929 0.899033 F\n",
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"elements": [
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"volume": 125.60264276862267,
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"formula_full": "V2 F8",
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{
"id": "jvasp-57168",
"created_at": "2022-09-04T14:37:35.420098Z",
"updated_at": "2022-09-04T14:37:35.420120Z",
"structure_string": "Na12 Fe4 S12\n1.0\n0.000000 7.060901 0.029874\n6.832835 0.000000 0.000000\n0.000000 -6.816556 -12.476663\nNa Fe S\n12 4 12\ndirect\n0.043622 0.520028 0.384407 Na\n0.043622 0.979971 0.884406 Na\n0.956377 0.479971 0.615594 Na\n0.493751 0.491869 0.219727 Na\n0.125837 0.017651 0.408224 Na\n0.956378 0.020029 0.115594 Na\n0.506249 0.991869 0.280273 Na\n0.874163 0.517651 0.091777 Na\n0.493751 0.008131 0.719727 Na\n0.125837 0.482349 0.908223 Na\n0.506248 0.508130 0.780273 Na\n0.874163 0.982348 0.591777 Na\n0.499326 0.875621 0.075800 Fe\n0.500674 0.124378 0.924200 Fe\n0.500674 0.375621 0.424200 Fe\n0.499325 0.624378 0.575800 Fe\n0.202473 0.756674 0.073660 S\n0.202793 0.217782 0.775298 S\n0.508267 0.791981 0.925045 S\n0.797206 0.717782 0.724702 S\n0.508267 0.708018 0.425045 S\n0.491733 0.208019 0.074955 S\n0.797526 0.243326 0.926341 S\n0.797206 0.782217 0.224702 S\n0.491732 0.291981 0.574955 S\n0.202793 0.282217 0.275298 S\n0.797527 0.256674 0.426341 S\n0.202473 0.743325 0.573659 S\n",
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},
{
"id": "jvasp-33037",
"created_at": "2022-09-04T14:37:35.531348Z",
"updated_at": "2022-09-04T14:37:35.531374Z",
"structure_string": "Hg4 N12\n1.0\n3.590543 -0.021567 0.000000\n-1.405964 5.882333 0.000000\n0.000000 0.000000 12.669232\nHg N\n4 12\ndirect\n0.893519 0.796829 0.539089 Hg\n0.393519 0.296829 0.960911 Hg\n0.106481 0.203170 0.460911 Hg\n0.606481 0.703170 0.039089 Hg\n0.696410 0.448718 0.601720 N\n0.206061 0.592065 0.310420 N\n0.803589 0.051281 0.101720 N\n0.617201 0.141789 0.272809 N\n0.882798 0.358210 0.772809 N\n0.117202 0.641789 0.227191 N\n0.293940 0.907934 0.810420 N\n0.706060 0.092065 0.189579 N\n0.303590 0.551281 0.398280 N\n0.382799 0.858210 0.727191 N\n0.793939 0.407934 0.689579 N\n0.196411 0.948718 0.898280 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.0308966898227006,
"density_atomic": 0.059880291525672515,
"volume": 267.1997679426846,
"volume_molar": 10.05696633493864,
"formula_full": "Hg4 N12",
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{
"id": "jvasp-11398",
"created_at": "2022-09-04T14:37:35.942746Z",
"updated_at": "2022-09-04T14:37:35.942772Z",
"structure_string": "As8 Ir4\n1.0\n0.000000 6.159130 -0.002903\n6.163605 0.000000 0.000000\n0.000000 -2.447890 -5.760492\nAs Ir\n8 4\ndirect\n0.846066 0.126879 0.126173 As\n0.153934 0.626879 0.373826 As\n0.153934 0.873120 0.873826 As\n0.846066 0.373121 0.626173 As\n0.661566 0.629525 0.816363 As\n0.338433 0.129525 0.683635 As\n0.338433 0.370475 0.183636 As\n0.661566 0.870474 0.316364 As\n0.727908 0.500177 0.208843 Ir\n0.272092 0.000177 0.291156 Ir\n0.272092 0.499822 0.791156 Ir\n0.727908 0.999822 0.708843 Ir\n",
"nsites": 12,
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"elements": [
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"volume": 218.72615759520727,
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"formula_full": "As8 Ir4",
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{
"id": "jvasp-58331",
"created_at": "2022-09-04T14:37:36.066571Z",
"updated_at": "2022-09-04T14:37:36.066600Z",
"structure_string": "Na4 Li2 Al2 F12\n1.0\n0.000000 5.269209 -0.002274\n5.383327 0.000000 0.000000\n0.000000 -5.251449 -7.486539\nNa Li Al F\n4 2 2 12\ndirect\n0.760500 0.954614 0.750188 Na\n0.239500 0.045386 0.249811 Na\n0.760500 0.545386 0.250188 Na\n0.239500 0.454614 0.749812 Na\n-0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.266505 0.778114 0.456602 F\n0.819578 0.694181 0.540010 F\n0.180422 0.305820 0.459989 F\n0.819578 0.805820 0.040010 F\n0.733495 0.221887 0.543397 F\n0.343667 0.477977 0.263063 F\n0.656333 0.522023 0.736937 F\n0.656333 0.977978 0.236937 F\n0.733495 0.278114 0.043397 F\n0.343667 0.022023 0.763063 F\n0.180422 0.194180 0.959989 F\n0.266505 0.721887 0.956602 F\n",
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"formula_full": "Na4 Li2 Al2 F12",
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{
"id": "jvasp-29223",
"created_at": "2022-09-04T14:37:36.456755Z",
"updated_at": "2022-09-04T14:37:36.456778Z",
"structure_string": "I8 O20\n1.0\n5.078090 0.000000 0.000000\n0.000000 7.716862 -2.421584\n0.000000 -0.025025 11.039905\nI O\n8 20\ndirect\n0.121170 0.213657 0.125800 I\n0.878830 0.786342 0.874200 I\n0.378830 0.713657 0.125801 I\n0.667871 0.156291 0.374054 I\n0.167871 0.343708 0.625947 I\n0.332129 0.843708 0.625947 I\n0.832129 0.656291 0.374054 I\n0.621170 0.286342 0.874200 I\n0.660290 0.841543 0.494607 O\n0.160290 0.658456 0.505394 O\n0.339710 0.158456 0.505394 O\n0.839710 0.341543 0.494607 O\n0.466517 0.940035 0.193391 O\n0.966517 0.559964 0.806609 O\n0.525363 0.621730 0.253287 O\n0.660757 0.650690 0.015412 O\n0.160757 0.849309 0.984588 O\n0.339243 0.349309 0.984588 O\n0.839243 0.150690 0.015412 O\n0.490591 0.302125 0.308909 O\n0.990591 0.197874 0.691092 O\n0.509409 0.697874 0.691092 O\n0.009409 0.802125 0.308909 O\n0.974637 0.121730 0.253287 O\n0.474637 0.378269 0.746714 O\n0.025363 0.878269 0.746714 O\n0.033483 0.440035 0.193391 O\n0.533483 0.059964 0.806609 O\n",
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"nelements": 2,
"elements": [
"I",
"O"
],
"chemical_system": "I-O",
"density": 5.12868138412086,
"density_atomic": 0.06476801716988201,
"volume": 432.31213835924524,
"volume_molar": 9.298016248057039,
"formula_full": "I8 O20",
"formula_reduced": "I2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.814011435714286,
"spacegroup": 14
}
]
}