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{
"id": "jvasp-117157",
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"updated_at": "2022-09-04T14:38:48.847526Z",
"structure_string": "Na2 V2 H4 I4 O18\n1.0\n5.120652 0.000000 0.000000\n-0.000000 8.400385 3.231343\n-0.000000 0.080014 9.081694\nNa V H I O\n2 2 4 4 18\ndirect\n0.745293 0.038879 0.181373 Na\n0.245293 0.961120 0.818626 Na\n0.723376 0.726881 0.118213 V\n0.223377 0.273118 0.881786 V\n0.038239 0.117330 0.421021 H\n0.538238 0.882669 0.578978 H\n0.221054 0.030781 0.337003 H\n0.721054 0.969218 0.662996 H\n0.806333 0.325389 0.559933 I\n0.306333 0.674610 0.440067 I\n0.887435 0.624742 0.811034 I\n0.387435 0.375257 0.188965 I\n0.444174 0.218160 0.776122 O\n0.944174 0.781839 0.223877 O\n0.038598 0.116213 0.967526 O\n0.538598 0.883786 0.032473 O\n0.981467 0.393757 0.713528 O\n0.481467 0.606242 0.286472 O\n0.941953 0.122609 0.618179 O\n0.441953 0.877390 0.381820 O\n0.652607 0.523053 0.077477 O\n0.548515 0.572380 0.591726 O\n0.091485 0.750499 0.649047 O\n0.591485 0.249500 0.350952 O\n0.152607 0.476946 0.922522 O\n0.088889 0.118331 0.315199 O\n0.959709 0.744399 0.939271 O\n0.459709 0.255600 0.060728 O\n0.048516 0.427619 0.408273 O\n0.588889 0.881668 0.684801 O\n",
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{
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"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
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"formula_full": "Mg2 Si2 H12 O12",
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{
"id": "jvasp-119692",
"created_at": "2022-09-04T14:38:50.390135Z",
"updated_at": "2022-09-04T14:38:50.390173Z",
"structure_string": "V6 O8 F4\n1.0\n4.623959 -0.027189 0.012688\n0.045246 7.518622 -0.608680\n-0.015538 -0.035980 5.489860\nV O F\n6 8 4\ndirect\n0.010249 0.675185 0.689441 V\n0.513333 0.355747 0.824556 V\n0.013340 0.977589 0.008777 V\n0.510260 0.658143 0.143909 V\n0.470910 0.012178 0.482745 V\n0.970909 0.321153 0.350585 V\n0.200845 0.905027 0.697420 O\n0.700854 0.428312 0.135912 O\n0.298490 0.569462 0.864568 O\n0.798487 0.763867 0.968779 O\n0.802683 0.092480 0.296845 O\n0.305424 0.889867 0.200413 O\n0.805429 0.443464 0.632908 O\n0.302690 0.240845 0.536474 O\n0.696425 0.766327 0.465924 F\n0.701633 0.105701 0.799554 F\n0.201597 0.227651 0.033758 F\n0.196447 0.567000 0.367436 F\n",
"nsites": 18,
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"elements": [
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{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
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"density_atomic": 0.039423301054318266,
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{
"id": "jvasp-117134",
"created_at": "2022-09-04T14:38:50.838304Z",
"updated_at": "2022-09-04T14:38:50.838330Z",
"structure_string": "La6 Mn2 O14\n1.0\n5.311074 0.000000 0.000000\n-0.000000 5.328689 1.464310\n-0.000000 0.047274 10.546288\nLa Mn O\n6 2 14\ndirect\n0.239139 0.403569 0.140203 La\n0.245434 0.063541 0.855088 La\n0.234509 0.241622 0.500280 La\n0.739139 0.596431 0.859797 La\n0.745434 0.936459 0.144912 La\n0.734509 0.758378 0.499720 La\n0.236997 0.648713 0.676073 Mn\n0.736996 0.351287 0.323927 Mn\n0.735530 0.308497 0.495145 O\n0.484953 0.418705 0.709134 O\n0.499837 0.103907 0.326536 O\n0.477283 0.900589 0.668195 O\n0.497267 0.589544 0.291831 O\n0.219654 0.024558 0.075865 O\n-0.000163 0.896092 0.673464 O\n0.235530 0.691503 0.504855 O\n0.977283 0.099410 0.331805 O\n0.739361 0.406401 0.099494 O\n0.997267 0.410456 0.708169 O\n0.984952 0.581294 0.290866 O\n0.239362 0.593598 0.900507 O\n0.719653 0.975441 0.924135 O\n",
"nsites": 22,
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"elements": [
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"density": 6.502265623802251,
"density_atomic": 0.07379987308474015,
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{
"id": "jvasp-119541",
"created_at": "2022-09-04T14:38:51.282386Z",
"updated_at": "2022-09-04T14:38:51.282396Z",
"structure_string": "Na6 Fe2 O8\n1.0\n7.191212 0.163998 0.000067\n0.132631 6.013269 0.000067\n-0.000027 -0.000034 5.448350\nNa Fe O\n6 2 8\ndirect\n0.004878 0.145496 0.481386 Na\n0.244218 0.327582 0.979559 Na\n0.255781 0.672419 0.479557 Na\n0.495120 0.854504 0.981386 Na\n0.738682 0.675301 0.496449 Na\n0.761317 0.324700 0.996450 Na\n0.998571 0.820393 0.998806 Fe\n0.501430 0.179609 0.498805 Fe\n0.012697 0.092878 0.903352 O\n0.987893 0.800394 0.311779 O\n0.208846 0.701895 0.896224 O\n0.291150 0.298107 0.396224 O\n0.512106 0.199607 0.811781 O\n0.487303 0.907123 0.403353 O\n0.705043 0.305957 0.417179 O\n0.794955 0.694047 0.917181 O\n",
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"volume": 235.48281377848537,
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"formula_full": "Na6 Fe2 O8",
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"formula_anonymous": "AB3C4",
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{
"id": "jvasp-116864",
"created_at": "2022-09-04T14:38:51.669436Z",
"updated_at": "2022-09-04T14:38:51.669455Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n4.231365 0.000188 -2.030792\n-0.000226 8.337413 0.000261\n-0.229984 -0.000222 7.127630\nLi V P O\n2 2 4 14\ndirect\n0.318488 0.483520 0.788267 Li\n0.681511 0.983519 0.211731 Li\n0.271132 0.839976 0.730646 V\n0.728869 0.339977 0.269355 V\n0.434979 0.186844 0.545856 P\n0.061893 0.790772 0.008829 P\n0.938109 0.290771 0.991172 P\n0.565024 0.686843 0.454145 P\n0.685339 0.527631 0.416870 O\n0.804937 0.824593 0.491523 O\n0.566639 0.167876 0.385723 O\n0.218975 0.943456 0.971018 O\n0.244290 0.740338 0.249218 O\n0.755710 0.240337 0.750782 O\n0.314662 0.027631 0.583131 O\n0.433365 0.667876 0.614280 O\n0.195065 0.324594 0.508477 O\n0.882748 0.164096 0.128732 O\n0.117255 0.664095 0.871270 O\n0.274312 0.323689 0.021703 O\n0.781024 0.443456 0.028981 O\n0.725688 0.823689 -0.021703 O\n",
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"formula_full": "Li2 V2 P4 O14",
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"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-119163",
"created_at": "2022-09-04T14:38:51.770319Z",
"updated_at": "2022-09-04T14:38:51.770346Z",
"structure_string": "Na2 Ca2 Ga2 Si4 O14\n1.0\n7.745355 -0.000000 0.000000\n0.000000 5.069019 0.130716\n0.000000 -0.014432 7.775180\nNa Ca Ga Si O\n2 2 2 4 14\ndirect\n0.661972 0.494153 0.930045 Na\n0.161972 0.505847 0.069956 Na\n0.343322 0.491175 0.595134 Ca\n0.843322 0.508826 0.404866 Ca\n0.499653 0.000942 0.253704 Ga\n-0.000347 0.999058 0.746297 Ga\n0.859646 0.047949 0.112351 Si\n0.359646 0.952051 0.887650 Si\n0.141740 0.057914 0.393677 Si\n0.641739 0.942087 0.606324 Si\n0.828099 0.796731 0.647759 O\n0.328099 0.203269 0.352241 O\n0.184750 0.795870 0.819323 O\n0.684750 0.204131 0.180677 O\n0.902198 0.182362 0.922728 O\n0.402198 0.817639 0.077273 O\n0.352195 0.266230 0.870360 O\n0.573839 0.779145 0.434446 O\n0.642037 0.255867 0.583761 O\n0.142038 0.744133 0.416239 O\n0.510544 0.823178 0.758972 O\n0.852195 0.733771 0.129641 O\n0.073839 0.220855 0.565554 O\n0.010545 0.176823 0.241028 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Na2 Ca2 Ga2 Si4 O14",
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{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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],
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"volume": 467.2948833705215,
"volume_molar": 10.050412728875228,
"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
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{
"id": "jvasp-119201",
"created_at": "2022-09-04T14:38:52.223533Z",
"updated_at": "2022-09-04T14:38:52.223552Z",
"structure_string": "Co4 P2 S6\n1.0\n5.469588 0.000000 0.000000\n0.000000 5.462325 0.018896\n0.000000 -0.013508 5.482661\nCo P S\n4 2 6\ndirect\n0.501227 0.495902 0.752092 Co\n0.001226 0.504097 0.247909 Co\n0.497696 0.998884 0.245709 Co\n0.997696 0.001115 0.754292 Co\n0.115806 0.887098 0.132496 P\n0.615806 0.112901 0.867504 P\n0.883225 0.619908 0.633080 S\n0.383224 0.380090 0.366921 S\n0.885096 0.114024 0.364109 S\n0.385096 0.885975 0.635892 S\n0.116953 0.380983 0.867130 S\n0.616953 0.619016 0.132871 S\n",
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],
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"formula_full": "Co4 P2 S6",
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},
{
"id": "jvasp-111931",
"created_at": "2022-09-04T14:38:52.464187Z",
"updated_at": "2022-09-04T14:38:52.464214Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li2 Mn2 C2 S2 O14",
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},
{
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"created_at": "2022-09-04T14:38:53.123337Z",
"updated_at": "2022-09-04T14:38:53.123375Z",
"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.711531 -0.000000 0.000000\n0.000000 5.060937 0.036702\n0.000000 0.047295 7.734089\nCa Al Si O\n4 4 2 14\ndirect\n0.346740 0.520894 0.927763 Ca\n0.846739 0.479106 0.072237 Ca\n0.666197 0.503547 0.602350 Ca\n0.166197 0.496453 0.397650 Ca\n0.500323 0.002088 0.256138 Al\n0.000323 0.997912 0.743861 Al\n0.141611 0.962739 0.105803 Al\n0.641611 0.037261 0.894197 Al\n0.854939 0.947431 0.393094 Si\n0.354939 0.052568 0.606905 Si\n0.641853 0.696518 0.888125 O\n0.141853 0.303481 0.111874 O\n0.165071 0.191282 0.643657 O\n0.665071 0.808718 0.356343 O\n0.832777 0.199130 0.821298 O\n0.332777 0.800869 0.178702 O\n0.982946 0.819324 0.245694 O\n0.592827 0.194227 0.090649 O\n0.917935 0.797314 0.574938 O\n0.417935 0.202686 0.425062 O\n0.856780 0.265921 0.396544 O\n0.482946 0.180676 0.754306 O\n0.092827 0.805773 0.909351 O\n0.356780 0.734079 0.603456 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.0170721489481123,
"density_atomic": 0.0795151342497283,
"volume": 301.82933383001875,
"volume_molar": 7.573578057589178,
"formula_full": "Ca4 Al4 Si2 O14",
"formula_reduced": "Ca2Al2SiO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.0127591283333337,
"spacegroup": 4
}
]
}