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{
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{
"id": "jvasp-112035",
"created_at": "2022-09-04T14:38:41.176693Z",
"updated_at": "2022-09-04T14:38:41.176717Z",
"structure_string": "C6 S4 O4\n1.0\n4.414116 -0.089355 -0.200820\n-0.344800 5.024310 -0.371853\n-0.302712 -0.047335 10.424219\nC S O\n6 4 4\ndirect\n0.669943 0.150463 0.204693 C\n0.669945 0.650464 0.704693 C\n0.159960 0.612603 0.804055 C\n0.159961 0.112605 0.304055 C\n0.369931 0.264249 0.223772 C\n0.369934 0.764247 0.723773 C\n0.250384 0.380097 0.892045 S\n0.250383 0.880100 0.392046 S\n0.722035 0.971397 0.074114 S\n0.722037 0.471397 0.574114 S\n0.303338 0.468002 0.175405 O\n0.303340 0.968000 0.675406 O\n0.872379 0.216352 0.308622 O\n0.872379 0.716348 0.808623 O\n",
"nsites": 14,
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{
"id": "jvasp-20917",
"created_at": "2022-09-04T14:38:35.612263Z",
"updated_at": "2022-09-04T14:38:35.612284Z",
"structure_string": "Li4 Ce4 Ge6\n1.0\n4.289425 0.000000 -1.019552\n0.000000 6.839396 -0.000000\n0.000802 0.000000 9.536317\nLi Ce Ge\n4 4 6\ndirect\n0.691477 0.063172 0.382953 Li\n0.308523 0.936828 0.617047 Li\n0.308523 0.563173 0.617047 Li\n0.691477 0.436828 0.382953 Li\n0.156310 0.750000 0.312619 Ce\n0.843691 0.250000 0.687381 Ce\n0.949718 0.750000 0.899436 Ce\n0.050282 0.250000 0.100564 Ce\n0.220528 0.250000 0.441056 Ge\n0.779472 0.750000 0.558945 Ge\n0.564087 0.561906 0.128172 Ge\n0.435914 0.438094 0.871828 Ge\n0.435914 0.061906 0.871828 Ge\n0.564087 0.938095 0.128172 Ge\n",
"nsites": 14,
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],
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"density_atomic": 0.05004052374234441,
"volume": 279.77325081738036,
"volume_molar": 12.034527837893213,
"formula_full": "Li4 Ce4 Ge6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 63
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{
"id": "jvasp-112874",
"created_at": "2022-09-04T14:38:41.715666Z",
"updated_at": "2022-09-04T14:38:41.715714Z",
"structure_string": "Bi4 Pt6 Se4\n1.0\n7.075047 -0.000000 -2.501407\n-3.537524 6.127171 -2.501407\n-0.000000 -0.000000 7.504221\nBi Pt Se\n4 6 4\ndirect\n0.034920 0.500000 -0.000000 Bi\n0.000000 0.034919 0.500000 Bi\n0.500000 0.000000 0.034919 Bi\n0.465081 0.465081 0.465080 Bi\n0.546182 0.750000 0.296181 Pt\n0.250000 0.203819 0.953819 Pt\n0.296181 0.546181 0.750000 Pt\n0.953819 0.250000 0.203819 Pt\n0.750000 0.296181 0.546181 Pt\n0.203819 0.953819 0.250000 Pt\n0.567559 0.500000 -0.000000 Se\n0.000000 0.567558 0.500000 Se\n0.500000 0.000000 0.567558 Se\n0.932442 0.932442 0.932441 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"chemical_system": "Bi-Pt-Se",
"density": 11.854030507678118,
"density_atomic": 0.04303611802256305,
"volume": 325.30815146152486,
"volume_molar": 13.99322484626216,
"formula_full": "Bi4 Pt6 Se4",
"formula_reduced": "Bi2Pt3Se2",
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"spacegroup": 199
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{
"id": "jvasp-116926",
"created_at": "2022-09-04T14:38:47.575827Z",
"updated_at": "2022-09-04T14:38:47.575857Z",
"structure_string": "Na6 N6 O9\n1.0\n6.060567 -0.010889 1.799734\n4.557541 3.994923 1.799734\n-0.324936 -0.121920 11.734741\nNa N O\n6 6 9\ndirect\n0.934151 0.723742 0.597427 Na\n0.657925 0.298603 0.781682 Na\n0.269098 0.047585 0.927433 Na\n0.952416 0.730901 0.072567 Na\n0.701397 0.342074 0.218317 Na\n0.276257 0.065849 0.402572 Na\n0.740204 0.259796 0.500000 N\n0.034762 0.634566 0.339301 N\n0.419269 0.961168 0.185069 N\n0.737447 0.262553 -0.000000 N\n0.365434 0.965237 0.660699 N\n0.038831 0.580731 0.814930 N\n0.523497 0.358441 0.588369 O\n0.280115 0.888095 0.758361 O\n0.123405 0.225652 0.601207 O\n0.440944 0.559056 -0.000000 O\n0.801901 0.808063 0.884504 O\n0.111905 0.719884 0.241638 O\n0.774349 0.876594 0.398793 O\n0.191936 0.198099 0.115495 O\n0.641559 0.476503 0.411630 O\n",
"nsites": 21,
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"elements": [
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"N",
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],
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"density_atomic": 0.0730764156383476,
"volume": 287.37041652300246,
"volume_molar": 8.240881421720717,
"formula_full": "Na6 N6 O9",
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"spacegroup": 5
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{
"id": "jvasp-50619",
"created_at": "2022-09-04T14:37:03.454838Z",
"updated_at": "2022-09-04T14:37:03.454849Z",
"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 2.9884883382746983,
"density_atomic": 0.05680722653618302,
"volume": 246.44751827626695,
"volume_molar": 10.60101175008823,
"formula_full": "Li4 Fe4 S6",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-8705",
"created_at": "2022-09-04T14:37:04.864419Z",
"updated_at": "2022-09-04T14:37:04.864449Z",
"structure_string": "Mg2 H2 O3\n1.0\n1.538489 -2.664741 0.000000\n1.538489 2.664741 -0.000000\n0.000000 -0.000000 7.384250\nMg H O\n2 2 3\ndirect\n0.333334 0.666667 0.165365 Mg\n0.666667 0.333334 0.834635 Mg\n0.333334 0.666667 0.559763 H\n0.666667 0.333334 0.440237 H\n0.333334 0.666667 0.691292 O\n0.666667 0.333334 0.308708 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.7048692430975176,
"density_atomic": 0.11561448611201192,
"volume": 60.54604604840021,
"volume_molar": 5.20881159664154,
"formula_full": "Mg2 H2 O3",
"formula_reduced": "Mg2H2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.431244085714286,
"spacegroup": 164
},
{
"id": "jvasp-48571",
"created_at": "2022-09-04T14:37:03.802292Z",
"updated_at": "2022-09-04T14:37:03.802310Z",
"structure_string": "V4 O6 F4\n1.0\n4.714419 0.346381 -0.085430\n-0.295152 5.318037 0.115856\n-2.196674 -1.851403 5.936113\nV O F\n4 6 4\ndirect\n0.901334 0.298598 0.803628 V\n0.593818 0.232682 0.195581 V\n0.406183 0.767319 0.804419 V\n0.098667 0.701403 0.196372 V\n0.864403 0.369867 0.097293 O\n0.720150 0.866705 0.086583 O\n0.449811 0.519552 0.281179 O\n0.550191 0.480449 0.718821 O\n0.279851 0.133296 0.913417 O\n0.135598 0.630134 0.902707 O\n0.901189 0.241716 0.497728 F\n0.670594 0.967398 0.704498 F\n0.329408 0.032603 0.295502 F\n0.098813 0.758285 0.502272 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.178876719560674,
"density_atomic": 0.09376322976995742,
"volume": 149.31226275319418,
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"formula_full": "V4 O6 F4",
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},
{
"id": "jvasp-11793",
"created_at": "2022-09-04T14:37:04.205931Z",
"updated_at": "2022-09-04T14:37:04.205962Z",
"structure_string": "K4 Mn4 O6\n1.0\n0.000000 6.013595 -0.001336\n6.418357 0.000000 0.000000\n0.000000 -2.733185 -5.856814\nK Mn O\n4 4 6\ndirect\n0.816592 0.361418 0.072760 K\n0.816592 0.138582 0.572760 K\n0.183408 0.638582 0.927240 K\n0.183408 0.861418 0.427240 K\n0.331222 0.119552 0.071595 Mn\n0.331222 0.380448 0.571594 Mn\n0.668778 0.880448 0.928405 Mn\n0.668778 0.619553 0.428406 Mn\n0.000000 0.500000 0.500000 O\n0.588406 0.627488 0.713994 O\n0.411595 0.127488 0.786006 O\n0.411594 0.372512 0.286006 O\n0.000000 0.000000 0.000000 O\n0.588405 0.872512 0.213994 O\n",
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],
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"density": 3.46782384865378,
"density_atomic": 0.06192464622930203,
"volume": 226.08122698285777,
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"formula_full": "K4 Mn4 O6",
"formula_reduced": "K2Mn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-50278",
"created_at": "2022-09-04T14:37:05.099085Z",
"updated_at": "2022-09-04T14:37:05.099103Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.974246 0.011575\n6.843437 0.000000 0.000000\n0.000000 -1.861569 -5.486768\nNa Be O\n4 4 6\ndirect\n0.251418 0.367178 0.888765 Na\n0.748583 0.867179 0.611235 Na\n0.251418 0.132822 0.388764 Na\n0.748583 0.632822 0.111235 Na\n0.298672 0.521580 0.490993 Be\n0.298672 0.978420 0.990994 Be\n0.701328 0.021580 0.009006 Be\n0.701328 0.478420 0.509006 Be\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.419402 0.054864 0.787409 O\n0.580599 0.554865 0.712591 O\n0.419402 0.445136 0.287409 O\n0.580599 0.945136 0.212590 O\n",
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"density_atomic": 0.0750158301843405,
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{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
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"formula_full": "Ti3 Te2 Se2",
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{
"id": "jvasp-19105",
"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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],
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"density": 7.406804281715406,
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"volume": 455.90501026939074,
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"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
}
]
}