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{
"id": "jvasp-60022",
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"structure_string": "Mg2 Fe6 P8 O28\n1.0\n0.000000 7.233300 -0.000790\n7.264373 0.000000 0.000000\n0.000000 -3.522980 -9.084469\nMg Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.827505 0.148687 0.483545 Fe\n0.172495 0.648687 0.016455 Fe\n0.172495 0.851312 0.516455 Fe\n0.827505 0.351312 0.983545 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.142280 0.295850 0.814792 P\n0.857720 0.704149 0.185208 P\n0.142280 0.204150 0.314792 P\n0.857720 0.795850 0.685208 P\n0.567102 0.088515 0.695398 P\n0.567102 0.411485 0.195398 P\n0.432898 0.911485 0.304602 P\n0.432898 0.588514 0.804602 P\n0.346956 0.397223 0.841130 O\n0.650404 0.545631 0.849560 O\n0.349597 0.045631 0.650440 O\n0.349597 0.454369 0.150440 O\n0.650404 0.954369 0.349560 O\n0.038401 0.289925 0.646098 O\n0.038401 0.210075 0.146098 O\n0.961599 0.710074 0.353902 O\n0.025831 0.417019 0.883207 O\n0.974169 0.917018 0.616793 O\n0.653045 0.897223 0.658870 O\n0.961599 0.789925 0.853902 O\n0.653044 0.602776 0.158870 O\n0.334144 0.888648 0.134260 O\n0.375823 0.740790 0.890005 O\n0.624177 0.240791 0.609995 O\n0.624177 0.259209 0.109995 O\n0.375823 0.759209 0.390005 O\n0.665856 0.111352 0.865740 O\n0.334144 0.611351 0.634260 O\n0.974169 0.582981 0.116793 O\n0.665856 0.388648 0.365740 O\n0.201488 0.113245 0.896541 O\n0.798512 0.613245 0.603459 O\n0.798512 0.886754 0.103459 O\n0.201488 0.386754 0.396541 O\n0.346956 0.102777 0.341130 O\n0.025831 0.082981 0.383207 O\n",
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{
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"structure_string": "V6 P4 O16\n1.0\n0.000000 6.011900 0.053807\n4.805148 0.000000 0.000000\n0.000000 -0.218855 -10.484519\nV P O\n6 4 16\ndirect\n0.245618 0.489620 0.774581 V\n0.245619 0.010380 0.274581 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 -0.000000 V\n0.754381 0.989620 0.725419 V\n0.754381 0.510380 0.225419 V\n0.751210 0.075017 0.404521 P\n0.751209 0.424983 0.904521 P\n0.248789 0.924983 0.595479 P\n0.248790 0.575018 0.095479 P\n0.540647 0.268591 0.838321 O\n0.744512 0.314675 0.043339 O\n0.744511 0.185325 0.543339 O\n0.730360 0.756631 0.397588 O\n0.730360 0.743370 0.897588 O\n0.540647 0.231409 0.338321 O\n0.459352 0.731409 0.161678 O\n0.255488 0.685326 0.956661 O\n0.269640 0.256631 0.102412 O\n0.269639 0.243370 0.602412 O\n0.255488 0.814675 0.456661 O\n0.946974 0.306675 0.829295 O\n0.053025 0.693326 0.170705 O\n0.053025 0.806675 0.670705 O\n0.459352 0.768592 0.661678 O\n0.946975 0.193325 0.329295 O\n",
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{
"id": "jvasp-42768",
"created_at": "2022-09-04T14:37:30.440961Z",
"updated_at": "2022-09-04T14:37:30.440978Z",
"structure_string": "Mn8 O8 F8\n1.0\n0.000000 5.552792 0.009139\n4.600919 0.000000 0.000000\n0.000000 -5.469944 -10.154077\nMn O F\n8 8 8\ndirect\n0.474894 0.044347 0.623761 Mn\n0.525107 0.955654 0.376239 Mn\n0.975753 0.965502 0.126993 Mn\n0.024248 0.034499 0.873007 Mn\n0.525107 0.544347 0.876240 Mn\n0.024247 0.465501 0.373007 Mn\n0.474893 0.455654 0.123761 Mn\n0.975753 0.534499 0.626994 Mn\n0.162725 0.212576 0.044609 O\n0.179277 0.167879 0.292908 O\n0.179278 0.332121 0.792908 O\n0.162726 0.287424 0.544609 O\n0.837275 0.712576 0.455391 O\n0.820723 0.667879 0.207092 O\n0.820723 0.832122 0.707092 O\n0.837276 0.787424 0.955391 O\n0.356682 0.743647 0.465886 F\n0.323207 0.695133 0.210088 F\n0.323208 0.804867 0.710088 F\n0.356682 0.756353 0.965886 F\n0.643318 0.243647 0.034114 F\n0.676793 0.195133 0.289912 F\n0.676793 0.304867 0.789913 F\n0.643319 0.256353 0.534115 F\n",
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{
"id": "jvasp-56449",
"created_at": "2022-09-04T14:37:30.632533Z",
"updated_at": "2022-09-04T14:37:30.632553Z",
"structure_string": "Pr4 Se8\n1.0\n0.000000 8.462317 -0.008404\n4.220241 0.000000 0.000000\n0.000000 -0.021762 -8.589262\nPr Se\n4 8\ndirect\n0.626390 0.275536 0.274938 Pr\n0.373611 0.724464 0.725061 Pr\n0.873611 0.775536 0.725061 Pr\n0.126390 0.224464 0.274938 Pr\n0.881200 0.312544 0.998334 Se\n0.874883 0.755554 0.367692 Se\n0.381200 0.187456 0.998334 Se\n0.618800 0.812544 0.001665 Se\n0.625118 0.255554 0.632307 Se\n0.118800 0.687456 0.001666 Se\n0.374883 0.744446 0.367693 Se\n0.125118 0.244446 0.632307 Se\n",
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{
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"created_at": "2022-09-04T14:37:30.684504Z",
"updated_at": "2022-09-04T14:37:30.684521Z",
"structure_string": "Li2 Sm4 Ir2 O12\n1.0\n0.000000 5.360174 -0.001275\n5.809115 0.000000 0.000000\n0.000000 -5.263893 -7.647929\nLi Sm Ir O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.772216 0.078454 0.251608 Sm\n0.227784 0.578454 0.248392 Sm\n0.772216 0.421547 0.751608 Sm\n0.227785 0.921547 0.748392 Sm\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.856790 0.186499 0.550813 O\n0.143210 0.686500 0.949188 O\n0.143210 0.813502 0.449188 O\n0.856790 0.313501 0.050813 O\n0.355568 0.531555 0.751244 O\n0.730861 0.793213 0.054330 O\n0.269139 0.206788 0.945671 O\n0.730862 0.706788 0.554330 O\n0.644433 0.468446 0.248756 O\n0.269139 0.293213 0.445671 O\n0.644433 0.031555 0.748757 O\n0.355568 0.968446 0.251244 O\n",
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"formula_full": "Li2 Sm4 Ir2 O12",
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{
"id": "jvasp-21734",
"created_at": "2022-09-04T14:37:30.804240Z",
"updated_at": "2022-09-04T14:37:30.804260Z",
"structure_string": "Li2 Nd4 Ir2 O12\n1.0\n0.000000 5.429360 -0.000891\n5.811862 0.000000 0.000000\n0.000000 -5.351881 -7.740132\nLi Nd Ir O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.769236 0.072379 0.251385 Nd\n0.230764 0.572379 0.248615 Nd\n0.769236 0.427620 0.751384 Nd\n0.230764 0.927620 0.748615 Nd\n0.500000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.847627 0.189970 0.547247 O\n0.152373 0.689970 0.952752 O\n0.152373 0.810030 0.452752 O\n0.847627 0.310030 0.047247 O\n0.346011 0.525855 0.752020 O\n0.732498 0.790169 0.050098 O\n0.267501 0.209831 0.949901 O\n0.732498 0.709831 0.550098 O\n0.653989 0.474145 0.247979 O\n0.267501 0.290169 0.449901 O\n0.653988 0.025855 0.747979 O\n0.346011 0.974144 0.252020 O\n",
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},
{
"id": "jvasp-22925",
"created_at": "2022-09-04T14:37:31.135722Z",
"updated_at": "2022-09-04T14:37:31.135746Z",
"structure_string": "Sr12 Ge8 As16\n1.0\n0.000000 7.542836 -0.010314\n18.654421 0.000000 0.000000\n0.000000 -2.856509 -7.100391\nSr Ge As\n12 8 16\ndirect\n0.012316 0.315441 0.217667 Sr\n0.487684 0.815441 0.782332 Sr\n0.987684 0.684559 0.782332 Sr\n0.512316 0.184559 0.217667 Sr\n0.997241 0.439804 0.739138 Sr\n0.502759 0.939804 0.260861 Sr\n0.002759 0.560196 0.260861 Sr\n0.497241 0.060196 0.739139 Sr\n0.511678 0.437866 0.255727 Sr\n0.988322 0.937866 0.744272 Sr\n0.488322 0.562134 0.744272 Sr\n0.011678 0.062134 0.255728 Sr\n0.584482 0.259991 0.685105 Ge\n0.915519 0.759991 0.314894 Ge\n0.084481 0.240009 0.685106 Ge\n0.415519 0.740009 0.314894 Ge\n0.971394 0.127650 0.788390 Ge\n0.028606 0.872350 0.211609 Ge\n0.471394 0.372350 0.788391 Ge\n0.528606 0.627650 0.211609 Ge\n0.224662 0.697203 0.505060 As\n0.275338 0.197203 0.494940 As\n0.243130 0.932892 0.498869 As\n0.256870 0.432892 0.501130 As\n0.743130 0.567108 0.498869 As\n0.756870 0.067108 0.501130 As\n0.749204 0.440177 0.993682 As\n0.250796 0.559823 0.006317 As\n0.249204 0.059823 0.993682 As\n0.279536 0.314252 0.962910 As\n0.220464 0.814252 0.037090 As\n0.720464 0.685748 0.037090 As\n0.779537 0.185748 0.962909 As\n0.724662 0.802797 0.505059 As\n0.750797 0.940177 0.006317 As\n0.775338 0.302797 0.494940 As\n",
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{
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"structure_string": "Mg4 Al4 P4 O20\n1.0\n0.000000 5.475246 0.002025\n10.410175 0.000000 0.000000\n0.000000 -1.061671 -7.084746\nMg Al P O\n4 4 4 20\ndirect\n0.884885 0.858221 0.984623 Mg\n0.615116 0.358221 0.015377 Mg\n0.115115 0.141779 0.015377 Mg\n0.384885 0.641779 0.984623 Mg\n0.441461 0.825668 0.639806 Al\n0.058540 0.325668 0.360194 Al\n0.558540 0.174332 0.360194 Al\n0.941461 0.674332 0.639806 Al\n0.934246 0.598544 0.218497 P\n0.565755 0.098544 0.781503 P\n0.434246 0.901455 0.218497 P\n0.065755 0.401456 0.781503 P\n0.609896 0.014393 0.285144 O\n0.118016 0.323384 0.609200 O\n0.381985 0.823384 0.390800 O\n0.245482 0.717793 0.731330 O\n0.254519 0.217793 0.268670 O\n0.754519 0.282207 0.268669 O\n0.745482 0.782207 0.731330 O\n0.890105 0.514393 0.714855 O\n0.109896 0.485606 0.285144 O\n0.810662 0.045552 0.889964 O\n0.561274 0.814971 0.085590 O\n0.938727 0.314971 0.914410 O\n0.438727 0.185029 0.914410 O\n0.061274 0.685028 0.085590 O\n0.618016 0.176616 0.609200 O\n0.689339 0.545551 0.110036 O\n0.189338 0.954448 0.110036 O\n0.310662 0.454448 0.889964 O\n0.390104 0.985606 0.714856 O\n0.881985 0.676615 0.390800 O\n",
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{
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"created_at": "2022-09-04T14:37:30.892977Z",
"updated_at": "2022-09-04T14:37:30.892998Z",
"structure_string": "Ca4 Be8 P8 O32\n1.0\n0.000000 7.845017 0.002359\n8.839444 0.000000 0.000000\n0.000000 -0.068576 -8.319258\nCa Be P O\n4 8 8 32\ndirect\n0.243722 0.586278 0.884149 Ca\n0.756277 0.086278 0.615851 Ca\n0.756278 0.413722 0.115851 Ca\n0.243722 0.913722 0.384149 Ca\n0.570364 0.804584 0.053934 Be\n0.069937 0.922831 0.765016 Be\n0.930063 0.422831 0.734984 Be\n0.930063 0.077169 0.234984 Be\n0.069937 0.577168 0.265016 Be\n0.429636 0.304585 0.446066 Be\n0.429636 0.195415 0.946066 Be\n0.570364 0.695415 0.553934 Be\n0.439005 0.581127 0.260658 P\n0.560995 0.081127 0.239342 P\n0.439004 0.918872 0.760659 P\n0.560995 0.418872 0.739342 P\n0.061380 0.301950 0.443057 P\n0.061379 0.198050 0.943057 P\n0.938620 0.698050 0.556943 P\n0.938621 0.801949 0.056943 P\n0.997248 0.410573 0.308326 O\n0.997248 0.089427 0.808326 O\n0.002752 0.589427 0.691674 O\n0.563654 0.631833 0.126954 O\n0.436346 0.131833 0.373046 O\n0.436346 0.368167 0.873046 O\n0.942463 0.636000 0.120288 O\n0.057537 0.136000 0.379712 O\n0.057537 0.364000 0.879713 O\n0.942463 0.864000 0.620288 O\n0.434347 0.692576 0.402634 O\n0.565653 0.192576 0.097366 O\n0.002752 0.910573 0.191674 O\n0.563654 0.868166 0.626955 O\n0.495207 0.575523 0.687936 O\n0.239503 0.154490 0.001180 O\n0.504793 0.424477 0.312065 O\n0.495207 0.924477 0.187935 O\n0.069041 0.690414 0.418427 O\n0.930959 0.190414 0.081573 O\n0.930959 0.309586 0.581574 O\n0.069040 0.809585 0.918427 O\n0.760497 0.845510 -0.001181 O\n0.239503 0.345510 0.501181 O\n0.565653 0.307424 0.597366 O\n0.760497 0.654490 0.498820 O\n0.741239 0.422604 0.818681 O\n0.741239 0.077396 0.318681 O\n0.258761 0.577396 0.181319 O\n0.258761 0.922604 0.681319 O\n0.504793 0.075523 0.812065 O\n0.434347 0.807424 0.902634 O\n",
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{
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"created_at": "2022-09-04T14:37:30.914747Z",
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"structure_string": "Nb4 Co4 Te8\n1.0\n6.362994 0.000000 0.000000\n0.000000 6.969254 -3.589162\n0.000000 0.096384 8.267144\nNb Co Te\n4 4 8\ndirect\n0.516165 0.805436 0.513700 Nb\n0.483835 0.194563 0.486299 Nb\n0.016165 0.694563 0.486299 Nb\n0.983834 0.305436 0.513700 Nb\n0.145601 0.058748 0.611727 Co\n0.645601 0.441251 0.388273 Co\n0.354399 0.558748 0.611727 Co\n0.854399 0.941251 0.388273 Co\n0.744540 0.636127 0.727500 Te\n0.251016 0.408361 0.817345 Te\n0.751016 0.091638 0.182654 Te\n0.244540 0.863872 0.272499 Te\n0.248983 0.908361 0.817345 Te\n0.748983 0.591638 0.182654 Te\n0.755459 0.136127 0.727500 Te\n0.255459 0.363872 0.272499 Te\n",
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"volume_molar": 13.881424299287943,
"formula_full": "Nb4 Co4 Te8",
"formula_reduced": "NbCoTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.559233958333333,
"spacegroup": 14
},
{
"id": "jvasp-54828",
"created_at": "2022-09-04T14:37:31.217496Z",
"updated_at": "2022-09-04T14:37:31.217513Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n0.000000 5.794493 -0.005911\n6.931587 0.000000 0.000000\n0.000000 -0.001405 -5.907588\nLi Ca Ga N\n4 4 4 8\ndirect\n0.632941 0.105177 0.588925 Li\n0.367058 0.894823 0.411075 Li\n0.632942 0.394823 0.088925 Li\n0.367057 0.605177 0.911075 Li\n0.021610 0.626998 0.243159 Ca\n0.978389 0.373003 0.756841 Ca\n0.021609 0.873003 0.743159 Ca\n0.978390 0.126998 0.256841 Ca\n0.623940 0.859534 0.080070 Ga\n0.623939 0.640466 0.580070 Ga\n0.376059 0.140466 0.919930 Ga\n0.376059 0.359534 0.419930 Ga\n0.259954 0.135627 0.595658 N\n0.740044 0.635627 0.904342 N\n0.722842 0.111994 0.928265 N\n0.740045 0.864374 0.404342 N\n0.722842 0.388006 0.428265 N\n0.277157 0.888006 0.071735 N\n0.277157 0.611994 0.571735 N\n0.259954 0.364374 0.095658 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ga",
"N"
],
"chemical_system": "Ca-Ga-Li-N",
"density": 4.052149281660943,
"density_atomic": 0.08428912967367055,
"volume": 237.27852069929978,
"volume_molar": 7.144623254878784,
"formula_full": "Li4 Ca4 Ga4 N8",
"formula_reduced": "LiCaGaN2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.982451849,
"spacegroup": 14
},
{
"id": "jvasp-21735",
"created_at": "2022-09-04T14:37:31.392093Z",
"updated_at": "2022-09-04T14:37:31.392120Z",
"structure_string": "Li2 Pr4 Ir2 O12\n1.0\n0.000000 5.475844 0.001827\n5.790105 0.000000 0.000000\n0.000000 -5.406891 -7.801317\nLi Pr Ir O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.767020 0.067101 0.251343 Pr\n0.232980 0.567101 0.248657 Pr\n0.767020 0.432898 0.751343 Pr\n0.232980 0.932898 0.748657 Pr\n0.499999 0.500000 -0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.841469 0.193111 0.545177 O\n0.158531 0.693110 0.954823 O\n0.158531 0.806889 0.454823 O\n0.841468 0.306889 0.045177 O\n0.340906 0.522347 0.752712 O\n0.734716 0.788238 0.047550 O\n0.265283 0.211762 0.952450 O\n0.734716 0.711761 0.547550 O\n0.659094 0.477652 0.247288 O\n0.265283 0.288238 0.452450 O\n0.659094 0.022347 0.747288 O\n0.340905 0.977652 0.252712 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-Li-O-Pr",
"density": 7.748668943859537,
"density_atomic": 0.08087699423156641,
"volume": 247.28911095207306,
"volume_molar": 7.446049172843208,
"formula_full": "Li2 Pr4 Ir2 O12",
"formula_reduced": "LiPr2IrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.5247791800000003,
"spacegroup": 14
}
]
}