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{
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{
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{
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{
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"structure_string": "Be8 Cr2 Mo2\n1.0\n4.332127 -0.000000 0.000000\n-2.166063 3.751732 0.000000\n-0.000000 -0.000000 7.082005\nBe Cr Mo\n8 2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.830042 0.169958 0.259719 Be\n0.830043 0.660082 0.259719 Be\n0.339918 0.169958 0.259719 Be\n0.169959 0.830041 0.740282 Be\n0.169959 0.339918 0.740282 Be\n0.660083 0.830041 0.740282 Be\n0.333334 0.666666 0.439581 Cr\n0.666667 0.333333 0.560420 Cr\n0.666667 0.333333 0.933374 Mo\n0.333334 0.666666 0.066627 Mo\n",
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{
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"structure_string": "P6 H22 N8 O18\n1.0\n7.945088 0.085809 -1.688498\n0.139327 7.708887 -2.070497\n0.023084 -0.013818 8.457747\nP H N O\n6 22 8 18\ndirect\n0.711991 0.164311 0.463008 P\n0.288009 0.835689 0.536991 P\n0.996140 0.689140 0.296956 P\n0.003860 0.310861 0.703044 P\n0.811751 0.965484 0.148319 P\n0.188249 0.034517 0.851680 P\n0.484857 0.248267 0.946062 H\n0.581867 0.240245 0.787247 H\n0.418133 0.759755 0.212752 H\n0.339245 0.505339 0.901416 H\n0.660755 0.494661 0.098584 H\n0.234722 0.703639 0.932500 H\n0.765278 0.296361 0.067500 H\n0.226581 0.570472 0.057532 H\n0.773419 0.429529 0.942468 H\n0.243626 0.361139 0.521856 H\n0.515143 0.751733 0.053938 H\n0.584397 0.661234 0.581942 H\n0.415603 0.338766 0.418058 H\n0.771024 0.558010 0.654202 H\n0.228977 0.441991 0.345797 H\n0.914672 0.817078 0.736619 H\n0.085328 0.182922 0.263380 H\n0.739206 0.839210 0.821658 H\n0.260794 0.160791 0.178342 H\n0.263113 0.073232 0.348501 H\n0.756375 0.638861 0.478144 H\n0.736888 0.926768 0.651498 H\n0.454829 0.678921 0.108188 N\n0.304076 0.611555 0.990806 N\n0.695925 0.388445 0.009193 N\n0.545172 0.321079 0.891812 N\n0.718727 0.657387 0.595454 N\n0.781845 0.819628 0.705569 N\n0.218155 0.180372 0.294431 N\n0.281273 0.342614 0.404546 N\n0.884172 0.129531 0.140580 O\n0.115829 0.870469 0.859420 O\n0.882412 0.442992 0.782176 O\n0.117588 0.557009 0.217824 O\n0.168936 0.367721 0.687484 O\n0.831064 0.632279 0.312516 O\n0.337017 0.902997 0.403988 O\n0.662983 0.097003 0.596012 O\n0.386988 0.686648 0.590222 O\n0.028221 0.157246 0.798884 O\n0.971779 0.842754 0.201115 O\n0.282431 -0.000338 0.694874 O\n0.717569 0.000338 0.305126 O\n0.088414 0.788671 0.483762 O\n0.911586 0.211330 0.516237 O\n0.694161 0.864294 -0.000173 O\n0.613013 0.313353 0.409778 O\n0.305840 0.135707 0.000172 O\n",
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{
"id": "jvasp-85687",
"created_at": "2022-09-04T14:36:12.656854Z",
"updated_at": "2022-09-04T14:36:12.656865Z",
"structure_string": "Na2 Sn1 H6 O6\n1.0\n2.974541 1.717353 4.694902\n-2.974541 1.717353 4.694902\n0.000000 -3.434704 4.694902\nNa Sn H O\n2 1 6 6\ndirect\n0.667210 0.667210 0.667210 Na\n0.332790 0.332790 0.332790 Na\n0.000000 0.000000 0.000000 Sn\n0.868736 0.386348 0.188558 H\n0.386348 0.188558 0.868736 H\n0.188558 0.868736 0.386348 H\n0.131264 0.613652 0.811442 H\n0.613651 0.811442 0.131264 H\n0.811442 0.131264 0.613652 H\n0.376013 0.083932 0.784699 O\n0.083931 0.784699 0.376013 O\n0.784699 0.376013 0.083932 O\n0.623986 0.916068 0.215301 O\n0.916068 0.215300 0.623987 O\n0.215300 0.623987 0.916068 O\n",
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{
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{
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{
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"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.046040 0.091029 -0.080478\n2.230798 4.527069 0.080478\n-0.558583 0.880171 9.356721\nLi Mn Cu O\n3 5 2 12\ndirect\n0.315241 0.860628 0.987361 Li\n0.860629 0.315240 0.512639 Li\n0.917380 0.917380 0.750000 Li\n0.077194 0.077193 0.250000 Mn\n0.419423 0.419423 0.250000 Mn\n0.579379 0.579378 0.750000 Mn\n0.506977 0.997274 0.507156 Mn\n0.997275 0.506977 0.992844 Mn\n0.260881 0.260881 0.750000 Cu\n0.754692 0.754692 0.250000 Cu\n0.654821 0.809430 0.882378 O\n0.741397 0.425930 0.144063 O\n0.753012 0.081312 0.365433 O\n0.425930 0.741397 0.355937 O\n0.567327 0.275955 0.637606 O\n0.164388 0.309322 0.377603 O\n0.275956 0.567327 0.862394 O\n0.309323 0.164387 0.122397 O\n0.081312 0.753012 0.134566 O\n0.942134 0.259892 0.861569 O\n0.259893 0.942133 0.638430 O\n0.809430 0.654820 0.617621 O\n",
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{
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"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O",
"density": 2.1265907070107506,
"density_atomic": 0.10420627278836056,
"volume": 287.8905386140141,
"volume_molar": 5.779057823352694,
"formula_full": "Mg2 H8 N4 O16",
"formula_reduced": "MgH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.1668702366666666,
"spacegroup": 14
},
{
"id": "jvasp-44649",
"created_at": "2022-09-04T14:38:10.138295Z",
"updated_at": "2022-09-04T14:38:10.138320Z",
"structure_string": "Li1 Zn1 Fe4 O8\n1.0\n-0.000000 3.979385 3.979385\n3.979385 -0.000000 3.979385\n4.154571 4.154571 -0.175185\nLi Zn Fe O\n1 1 4 8\ndirect\n0.000572 0.000572 0.998284 Li\n0.629459 0.629459 0.111623 Zn\n0.247984 0.247984 0.256047 Fe\n0.621290 0.127229 0.630192 Fe\n0.127229 0.621290 0.630192 Fe\n0.621290 0.621290 0.630192 Fe\n0.852966 0.374257 0.398521 O\n0.374257 0.374257 0.398521 O\n0.374257 0.852966 0.398521 O\n0.377407 0.377407 0.867780 O\n0.879133 0.405749 0.835987 O\n0.859277 0.859277 0.422169 O\n0.405749 0.879133 0.835987 O\n0.879133 0.879133 0.835987 O\n",
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"elements": [
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],
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"density": 5.237018102204578,
"density_atomic": 0.10420263949149136,
"volume": 134.3536024453888,
"volume_molar": 5.779259325280082,
"formula_full": "Li1 Zn1 Fe4 O8",
"formula_reduced": "LiZn(FeO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 160
},
{
"id": "jvasp-51706",
"created_at": "2022-09-04T14:38:29.775438Z",
"updated_at": "2022-09-04T14:38:29.775460Z",
"structure_string": "Tb1 H3 C3 O6\n1.0\n5.222342 3.015120 1.320518\n-5.222342 3.015120 1.320518\n0.000000 -6.030241 1.320518\nTb H C O\n1 3 3 6\ndirect\n0.000140 0.000140 0.000140 Tb\n0.842969 0.358782 0.358782 H\n0.358782 0.358782 0.842970 H\n0.358782 0.842969 0.358782 H\n0.145311 0.606569 0.606569 C\n0.606569 0.606569 0.145311 C\n0.606569 0.145311 0.606569 C\n0.279673 0.885459 0.885459 O\n0.885459 0.885459 0.279673 O\n0.885459 0.279673 0.885459 O\n0.337550 0.589875 0.589875 O\n0.589875 0.589875 0.337550 O\n0.589875 0.337550 0.589875 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Tb",
"density": 3.9128924061298895,
"density_atomic": 0.10420242297168436,
"volume": 124.75717578594674,
"volume_molar": 5.7792713338695,
"formula_full": "Tb1 H3 C3 O6",
"formula_reduced": "TbH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy_above_hull": 3.8242968769230767,
"spacegroup": 160
}
]
}