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{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
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{
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
"id": "jvasp-119618",
"created_at": "2022-09-04T14:38:49.635180Z",
"updated_at": "2022-09-04T14:38:49.635215Z",
"structure_string": "Y6 Al2 Co2 S14\n1.0\n9.483681 -0.000000 0.000000\n-4.741839 8.213109 0.000000\n-0.000000 -0.000000 6.152691\nY Al Co S\n6 2 2 14\ndirect\n0.783283 0.158202 0.225140 Y\n0.374919 0.216717 0.225140 Y\n0.841798 0.625081 0.225140 Y\n0.216717 0.841798 0.725140 Y\n0.625081 0.783283 0.725140 Y\n0.158202 0.374919 0.725140 Y\n0.666667 0.333333 0.652193 Al\n0.333333 0.666667 0.152193 Al\n0.000000 0.000000 0.063896 Co\n0.000000 0.000000 0.563896 Co\n0.435967 0.522364 -0.000127 S\n0.477636 0.913603 -0.000127 S\n0.086397 0.564033 -0.000127 S\n0.564033 0.477636 0.499873 S\n0.522364 0.086397 0.499873 S\n0.913603 0.435967 0.499873 S\n0.225966 0.127287 0.819124 S\n0.774034 0.872713 0.319124 S\n0.127287 0.901320 0.319124 S\n0.901320 0.774034 0.819124 S\n0.666667 0.333333 0.014609 S\n0.872713 0.098680 0.819124 S\n0.098680 0.225966 0.319124 S\n0.333333 0.666667 0.514609 S\n",
"nsites": 24,
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{
"id": "jvasp-112110",
"created_at": "2022-09-04T14:38:44.831264Z",
"updated_at": "2022-09-04T14:38:44.831291Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.343760 0.111790 0.344744\n1.245361 3.834748 0.853023\n-0.054789 0.462450 6.016452\nZn H C O\n1 2 3 4\ndirect\n0.484773 0.094919 0.392752 Zn\n0.198986 0.692961 0.921745 H\n0.764482 0.893899 0.855463 H\n0.032692 0.506562 0.672677 C\n0.976553 0.648540 0.884368 C\n0.909244 0.373882 0.091193 C\n-0.184009 0.622858 0.512667 O\n0.305334 0.261007 0.666613 O\n0.133525 0.098782 0.202823 O\n0.609336 0.434251 0.138908 O\n",
"nsites": 10,
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],
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"density_atomic": 0.10211165594220153,
"volume": 97.93201283172138,
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"formula_anonymous": "AB2C3D4",
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{
"id": "jvasp-112175",
"created_at": "2022-09-04T14:38:44.530145Z",
"updated_at": "2022-09-04T14:38:44.530162Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.710755 -0.114924 -0.273016\n-1.233857 4.399242 -0.117171\n0.204102 -0.099605 10.027644\nCd H C O\n1 8 6 4\ndirect\n0.006226 0.786290 0.787368 Cd\n0.242237 0.576539 0.433686 H\n0.709347 0.619117 0.483665 H\n0.163125 0.040396 0.334154 H\n0.377905 0.492234 0.189339 H\n0.303333 0.953341 0.091092 H\n0.770525 0.996096 0.141019 H\n0.634676 0.080271 0.385407 H\n0.849450 0.532130 0.240592 H\n0.707397 0.257737 0.978752 C\n0.578436 0.128091 0.110856 C\n0.569043 0.362562 0.222430 C\n0.305048 0.314878 0.595975 C\n0.434190 0.444452 0.463882 C\n0.443549 0.209953 0.352313 C\n0.899059 0.537739 0.978002 O\n0.387166 0.498881 0.701687 O\n0.113225 0.034922 0.596739 O\n0.625296 0.073791 0.873025 O\n",
"nsites": 19,
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{
"id": "jvasp-112107",
"created_at": "2022-09-04T14:38:44.564694Z",
"updated_at": "2022-09-04T14:38:44.564722Z",
"structure_string": "Ti1 H14 C8 O4\n1.0\n4.890404 -0.010637 0.419030\n0.836991 6.284288 -0.026966\n-0.111589 -0.209306 7.873858\nTi H C O\n1 14 8 4\ndirect\n0.256981 0.725943 0.208938 Ti\n0.967458 0.278209 0.821344 H\n0.283155 0.321262 0.296717 H\n0.453682 0.259476 0.890495 H\n0.378729 0.490932 0.777602 H\n-0.084038 0.010716 0.031692 H\n0.626634 0.303522 0.511754 H\n0.879132 0.514829 0.716535 H\n0.241792 0.927817 0.912577 H\n0.599521 0.895650 0.709235 H\n0.915290 -0.007150 0.642215 H\n0.221092 0.114839 0.092587 H\n0.921705 0.420856 0.315253 H\n0.144067 0.501681 0.471115 H\n0.326887 0.199387 0.586602 H\n0.807023 0.415961 0.819040 C\n0.529925 0.348117 0.783389 C\n0.538220 0.216503 0.616521 C\n0.699539 -0.009363 0.614484 C\n0.816264 0.541926 0.984929 C\n0.128485 0.458715 0.335988 C\n0.139316 0.975151 0.039307 C\n0.693379 0.888464 0.438904 C\n0.907779 0.866694 0.339141 O\n0.047550 0.580810 0.023784 O\n0.590334 0.604944 0.079130 O\n0.460026 0.838651 0.396167 O\n",
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{
"id": "jvasp-120469",
"created_at": "2022-09-04T14:38:52.771882Z",
"updated_at": "2022-09-04T14:38:52.771909Z",
"structure_string": "Sc4 Be2 B4 Ir10\n1.0\n9.320418 0.000000 0.000000\n0.000000 9.320418 0.000000\n-0.000000 0.000000 2.977485\nSc Be B Ir\n4 2 4 10\ndirect\n0.676421 0.176420 -0.000000 Sc\n0.323580 0.823580 -0.000000 Sc\n0.176420 0.323580 -0.000000 Sc\n0.823580 0.676421 -0.000000 Sc\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 -0.000000 Be\n0.628576 0.871424 -0.000000 B\n0.371424 0.128576 -0.000000 B\n0.128576 0.628576 -0.000000 B\n0.871424 0.371424 -0.000000 B\n0.500000 0.000000 0.500001 Ir\n0.208265 0.067269 0.500001 Ir\n0.791735 0.932731 0.500001 Ir\n0.067269 0.791735 0.500001 Ir\n0.708266 0.432731 0.500001 Ir\n0.932731 0.208265 0.500001 Ir\n0.291735 0.567269 0.500001 Ir\n0.567269 0.708266 0.500001 Ir\n0.432731 0.291735 0.500001 Ir\n-0.000000 0.500000 0.500001 Ir\n",
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{
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"structure_string": "Hf1 Nb2 V1 C4\n1.0\n3.125264 -0.001451 9.956011\n1.524716 2.728097 9.956011\n-0.002474 -0.001451 10.435009\nHf Nb V C\n1 2 1 4\ndirect\n0.003133 0.003134 0.003133 Hf\n0.496872 0.496872 0.496871 Nb\n0.248821 0.248821 0.248820 Nb\n0.751578 0.751579 0.751576 V\n0.873097 0.873098 0.873095 C\n0.624904 0.624905 0.624903 C\n0.380147 0.380147 0.380146 C\n0.121450 0.121450 0.121449 C\n",
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},
{
"id": "jvasp-112258",
"created_at": "2022-09-04T14:38:44.262398Z",
"updated_at": "2022-09-04T14:38:44.262427Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.970363 -0.086849 -0.260236\n-0.228347 3.966960 -0.291569\n-0.036503 0.009012 6.323259\nCd H C O\n1 2 3 4\ndirect\n0.565769 0.732436 0.509270 Cd\n0.411071 0.276166 0.008917 H\n0.107502 0.578700 0.008835 H\n0.966481 0.134195 0.803437 C\n0.018075 0.186221 0.211069 C\n0.140009 0.308051 0.005819 C\n0.782981 0.950712 0.207562 O\n0.163307 0.332308 0.384014 O\n0.697828 0.244077 0.720503 O\n0.076669 0.865592 0.720893 O\n",
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},
{
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"created_at": "2022-09-04T14:38:51.967196Z",
"updated_at": "2022-09-04T14:38:51.967222Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n5.115323 -0.009574 2.837950\n1.591834 9.595472 -2.837157\n-0.136029 0.094869 6.274790\nLi V Te O\n4 6 2 16\ndirect\n0.316294 0.561227 0.367401 Li\n0.816295 0.061231 0.367401 Li\n0.186417 0.937863 0.627156 Li\n0.686435 0.437860 0.627155 Li\n-0.002967 0.509252 0.005950 V\n0.734637 0.246862 0.005947 V\n0.497013 0.009255 0.005954 V\n0.759413 0.746862 0.005948 V\n0.234624 0.746867 0.005964 V\n0.259408 0.246867 0.005960 V\n0.736672 0.754437 0.526626 Te\n0.236704 0.254437 0.526626 Te\n0.652282 0.624820 0.222187 O\n0.878307 0.373903 0.775492 O\n0.378277 0.873909 0.775518 O\n0.346207 0.373908 0.775516 O\n0.846203 0.873903 0.775488 O\n0.152282 0.124832 0.222224 O\n0.625526 0.124821 0.222192 O\n0.609007 0.130330 0.781974 O\n0.388900 0.361444 0.222206 O\n0.888888 0.861445 0.222206 O\n0.907081 0.364307 0.185834 O\n0.407081 0.864307 0.185837 O\n0.612239 0.639948 0.775521 O\n0.109017 0.630331 0.781977 O\n0.125489 0.624831 0.222225 O\n0.112244 0.139948 0.775519 O\n",
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{
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"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
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{
"id": "jvasp-120516",
"created_at": "2022-09-04T14:38:52.485399Z",
"updated_at": "2022-09-04T14:38:52.485423Z",
"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"P"
],
"chemical_system": "Ca-Na-P-Si",
"density": 2.1550221592574723,
"density_atomic": 0.04404759077513632,
"volume": 499.4597800435979,
"volume_molar": 13.671895906278117,
"formula_full": "Na8 Ca4 Si2 P8",
"formula_reduced": "Na4Ca2SiP4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 1.175086130909091,
"spacegroup": 9
}
]
}