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{
"id": "jvasp-12594",
"created_at": "2022-09-04T14:37:34.538092Z",
"updated_at": "2022-09-04T14:37:34.538102Z",
"structure_string": "Nd2 H4 Cl2 O4\n1.0\n0.000000 6.222024 0.039370\n3.894635 0.000000 0.000000\n0.000000 -2.648651 -6.304850\nNd H Cl O\n2 4 2 4\ndirect\n0.688442 0.250000 0.865492 Nd\n0.311558 0.750001 0.134508 Nd\n0.296490 0.750001 0.691236 H\n0.703510 0.250000 0.308764 H\n0.886166 0.750001 0.222307 H\n0.113834 0.250000 0.777693 H\n0.754424 0.750001 0.557150 Cl\n0.245575 0.250000 0.442850 Cl\n0.100716 0.250000 0.915746 O\n0.899283 0.750001 0.084254 O\n0.575883 0.250000 0.167631 O\n0.424116 0.750001 0.832369 O\n",
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{
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"structure_string": "Nd2 Br2 O4\n1.0\n0.000000 5.064766 -0.020522\n4.414502 0.000000 0.000000\n0.000000 -1.888350 -6.434299\nNd Br O\n2 2 4\ndirect\n0.193783 0.250000 0.342524 Nd\n0.806218 0.750000 0.657476 Nd\n0.223959 0.250000 0.901062 Br\n0.776042 0.750000 0.098937 Br\n0.753832 0.250000 0.455188 O\n0.246169 0.750000 0.544811 O\n0.612557 0.250000 0.626330 O\n0.387444 0.750000 0.373669 O\n",
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{
"id": "jvasp-45941",
"created_at": "2022-09-04T14:38:00.833508Z",
"updated_at": "2022-09-04T14:38:00.833537Z",
"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
"nsites": 24,
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"volume": 297.18412552684447,
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"formula_full": "Na4 Ga2 P2 C2 O14",
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"spacegroup": 11
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{
"id": "jvasp-35611",
"created_at": "2022-09-04T14:37:36.709571Z",
"updated_at": "2022-09-04T14:37:36.709596Z",
"structure_string": "Ce2 Si4 Ru2\n1.0\n0.000000 4.446417 0.009065\n4.123788 0.000000 0.000000\n0.000000 -1.830776 -8.062588\nCe Si Ru\n2 4 2\ndirect\n0.407348 0.750000 0.800265 Ce\n0.592651 0.250000 0.199735 Ce\n0.042730 0.750000 0.088981 Si\n0.957269 0.250000 0.911018 Si\n0.668257 0.750000 0.494191 Si\n0.331743 0.250000 0.505808 Si\n0.113684 0.750000 0.385547 Ru\n0.886316 0.250000 0.614453 Ru\n",
"nsites": 8,
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"volume": 147.76782886114484,
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"formula_full": "Ce2 Si4 Ru2",
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},
{
"id": "jvasp-45133",
"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08493339103109096,
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"formula_full": "Li4 Fe2 As2 C2 O14",
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},
{
"id": "jvasp-56266",
"created_at": "2022-09-04T14:37:35.990047Z",
"updated_at": "2022-09-04T14:37:35.990056Z",
"structure_string": "Ba4 P14 Cl2\n1.0\n0.000000 6.388988 0.003754\n6.843810 0.000000 0.000000\n0.000000 -1.084783 -11.765948\nBa P Cl\n4 14 2\ndirect\n0.230796 0.250000 0.046427 Ba\n0.432614 0.250000 0.652508 Ba\n0.769205 0.750000 0.953573 Ba\n0.567387 0.750000 0.347493 Ba\n0.988936 0.750000 0.549350 P\n0.116688 0.502500 0.806779 P\n0.327426 0.750000 0.592361 P\n0.852881 0.574416 0.686778 P\n0.883313 0.497500 0.193222 P\n0.675837 0.250000 0.220997 P\n0.883313 0.002500 0.193222 P\n0.147120 0.074416 0.313222 P\n0.147120 0.425584 0.313222 P\n0.672575 0.250000 0.407639 P\n0.324164 0.750000 0.779004 P\n0.116688 0.997500 0.806779 P\n0.011064 0.250000 0.450650 P\n0.852881 0.925584 0.686778 P\n0.363509 0.750000 0.088768 Cl\n0.636491 0.250000 0.911233 Cl\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Cl-P",
"density": 3.401677288989236,
"density_atomic": 0.0388773435140143,
"volume": 514.4384413196983,
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"formula_full": "Ba4 P14 Cl2",
"formula_reduced": "Ba2P7Cl",
"formula_anonymous": "AB2C7",
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"spacegroup": 11
},
{
"id": "jvasp-19396",
"created_at": "2022-09-04T14:37:36.119649Z",
"updated_at": "2022-09-04T14:37:36.119676Z",
"structure_string": "Ca4 Sb2 Mo2 O12\n1.0\n0.000000 5.559729 -0.035266\n8.036466 0.000000 0.000000\n0.000000 0.026688 -5.819631\nCa Sb Mo O\n4 2 2 12\ndirect\n0.482009 0.250000 0.565390 Ca\n0.517991 0.750000 0.434611 Ca\n0.011405 0.250000 0.057845 Ca\n0.988596 0.750000 0.942155 Ca\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.329967 0.438922 0.288769 O\n0.599893 0.250000 0.962587 O\n0.670033 0.938922 0.711232 O\n0.116466 0.750000 0.545839 O\n0.206474 0.059747 0.820194 O\n0.793527 0.940254 0.179807 O\n0.206474 0.440254 0.820194 O\n0.329967 0.061078 0.288769 O\n0.883535 0.250000 0.454161 O\n0.670033 0.561079 0.711232 O\n0.793527 0.559747 0.179807 O\n0.400108 0.750000 0.037414 O\n",
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"density_atomic": 0.07691808185463704,
"volume": 260.0168844277321,
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"formula_full": "Ca4 Sb2 Mo2 O12",
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},
{
"id": "jvasp-25794",
"created_at": "2022-09-04T14:37:39.128261Z",
"updated_at": "2022-09-04T14:37:39.128280Z",
"structure_string": "Re4 S2 Cl24\n1.0\n0.000000 8.274335 -0.020070\n10.729669 0.000000 0.000000\n0.000000 -0.735802 -8.410948\nRe S Cl\n4 2 24\ndirect\n0.145954 0.250000 0.386612 Re\n0.645393 0.750000 0.395746 Re\n0.854046 0.750000 0.613389 Re\n0.354607 0.250000 0.604254 Re\n0.821252 0.250000 0.066226 S\n0.178748 0.750000 0.933774 S\n0.409372 0.750000 0.869753 Cl\n0.948215 0.404989 0.337431 Cl\n0.336895 0.075801 0.405403 Cl\n0.806167 0.750000 0.885184 Cl\n0.181773 0.898949 0.085233 Cl\n0.051784 0.595011 0.662569 Cl\n0.378058 0.406108 0.790580 Cl\n0.939110 0.750000 0.343475 Cl\n0.663105 0.575801 0.594597 Cl\n0.060890 0.250000 0.656525 Cl\n0.663105 0.924199 0.594597 Cl\n0.818227 0.398949 0.914767 Cl\n0.590628 0.250000 0.130247 Cl\n0.621941 0.593892 0.209420 Cl\n0.818227 0.101051 0.914767 Cl\n0.336895 0.424199 0.405403 Cl\n0.375805 0.750000 0.438039 Cl\n0.948215 0.095011 0.337431 Cl\n0.378058 0.093892 0.790580 Cl\n0.624195 0.250000 0.561961 Cl\n0.181773 0.601051 0.085233 Cl\n0.621941 0.906108 0.209420 Cl\n0.193833 0.250000 0.114816 Cl\n0.051784 0.904989 0.662569 Cl\n",
"nsites": 30,
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],
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{
"id": "jvasp-56458",
"created_at": "2022-09-04T14:37:39.321331Z",
"updated_at": "2022-09-04T14:37:39.321347Z",
"structure_string": "Ba4 Ga2 Ge2 N2\n1.0\n0.000000 7.286317 0.004337\n4.224644 0.000000 0.000000\n0.000000 -3.032424 -8.872536\nBa Ga Ge N\n4 2 2 2\ndirect\n0.809661 0.749999 0.617906 Ba\n0.794539 0.749999 0.037725 Ba\n0.190340 0.250000 0.382094 Ba\n0.205462 0.250000 0.962276 Ba\n0.538146 0.250000 0.753935 Ga\n0.461855 0.749999 0.246065 Ga\n0.663818 0.250000 0.298639 Ge\n0.336182 0.749999 0.701362 Ge\n0.815195 0.250000 0.828312 N\n0.184806 0.749999 0.171688 N\n",
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},
{
"id": "jvasp-90629",
"created_at": "2022-09-04T14:37:40.639224Z",
"updated_at": "2022-09-04T14:37:40.639253Z",
"structure_string": "Np2 Se6\n1.0\n0.000000 -4.036732 0.000000\n-5.618296 0.000000 0.725365\n0.007217 0.000000 -9.435745\nNp Se\n2 6\ndirect\n0.750000 0.718403 0.851276 Np\n0.250000 0.281597 0.148725 Np\n0.750000 0.536648 0.327148 Se\n0.250000 0.463352 0.672853 Se\n0.750000 0.233753 0.929724 Se\n0.250000 0.766247 0.070277 Se\n0.750000 0.119489 0.337727 Se\n0.250000 0.880511 0.662274 Se\n",
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"formula_full": "Np2 Se6",
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},
{
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"created_at": "2022-09-04T14:37:40.659764Z",
"updated_at": "2022-09-04T14:37:40.659778Z",
"structure_string": "Nb6 Se18\n1.0\n0.000000 10.164244 0.167821\n3.520962 0.000000 0.000000\n0.000000 -5.027455 -15.026110\nNb Se\n6 18\ndirect\n0.705645 0.250000 0.538678 Nb\n0.294355 0.749999 0.461322 Nb\n0.318939 0.250000 0.207170 Nb\n0.681061 0.749999 0.792830 Nb\n0.346010 0.250000 0.882539 Nb\n0.653990 0.749999 0.117461 Nb\n0.818526 0.250000 0.723824 Se\n0.181474 0.749999 0.276176 Se\n0.832448 0.250000 0.911681 Se\n0.167552 0.749999 0.088319 Se\n0.803861 0.250000 0.237376 Se\n0.196139 0.749999 0.762624 Se\n0.831752 0.250000 0.084678 Se\n0.168248 0.749999 0.915322 Se\n0.915347 0.749999 0.575541 Se\n0.556077 0.749999 0.932575 Se\n0.528091 0.749999 0.248454 Se\n0.084653 0.250000 0.424459 Se\n0.555979 0.749999 0.594096 Se\n0.444021 0.250000 0.405904 Se\n0.752864 0.749999 0.423869 Se\n0.247136 0.250000 0.576131 Se\n0.443923 0.250000 0.067425 Se\n0.471909 0.250000 0.751546 Se\n",
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},
{
"id": "jvasp-54687",
"created_at": "2022-09-04T14:37:41.591022Z",
"updated_at": "2022-09-04T14:37:41.591052Z",
"structure_string": "Lu2 H2 O4\n1.0\n0.000000 4.234214 0.034160\n3.522604 0.000000 0.000000\n0.000000 -1.882952 -5.493638\nLu H O\n2 2 4\ndirect\n0.666880 0.709584 0.811290 Lu\n0.333120 0.209585 0.188711 Lu\n0.011667 0.695776 0.417742 H\n0.988333 0.195777 0.582258 H\n0.232075 0.710299 0.945294 O\n0.767924 0.210300 0.054706 O\n0.249385 0.711521 0.437742 O\n0.750615 0.211521 0.562259 O\n",
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"volume": 81.71355363416994,
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"formula_full": "Lu2 H2 O4",
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}
]
}