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{
"id": "jvasp-104002",
"created_at": "2022-09-04T14:36:51.255872Z",
"updated_at": "2022-09-04T14:36:51.255887Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.301360 0.113928 0.526829\n1.627895 5.544948 1.589978\n-0.090953 -0.138611 7.186864\nSn H C F\n2 8 4 4\ndirect\n0.577490 0.622511 0.459462 Sn\n0.077490 0.122512 0.959462 Sn\n0.168221 0.462753 0.115120 H\n0.536285 0.327916 0.255191 H\n0.904442 0.205187 0.377837 H\n0.798447 0.585980 0.991927 H\n0.668222 0.962754 0.615120 H\n0.404443 0.705187 0.877836 H\n0.036283 0.827916 0.755190 H\n0.298445 0.085982 0.491926 H\n0.758113 0.364730 0.278771 C\n0.942646 0.429856 0.094220 C\n0.442649 0.929855 0.594219 C\n0.258115 0.864731 0.778771 C\n0.192203 0.856288 0.217849 F\n0.132342 0.542930 0.531197 F\n0.692202 0.356288 0.717849 F\n0.632341 0.042930 0.031197 F\n",
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{
"id": "jvasp-28509",
"created_at": "2022-09-04T14:36:54.192372Z",
"updated_at": "2022-09-04T14:36:54.192391Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.406661 -0.000000 0.000000\n-1.703331 2.950256 -0.000000\n-0.000000 -0.000000 29.918692\nTe Mo W Se\n2 2 1 4\ndirect\n0.333350 0.666701 0.409970 Te\n0.333350 0.666701 0.283995 Te\n0.333315 0.666629 0.116514 Mo\n0.333315 0.666629 0.577451 Mo\n0.666683 0.333367 0.346982 W\n0.666644 0.333289 0.061526 Se\n0.666651 0.333301 0.522360 Se\n0.666651 0.333301 0.171605 Se\n0.666644 0.333289 0.632438 Se\n",
"nsites": 9,
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"elements": [
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"W",
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],
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"density_atomic": 0.029930314863221657,
"volume": 300.6984738092145,
"volume_molar": 20.120539284402923,
"formula_full": "Te2 Mo2 W1 Se4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-28455",
"created_at": "2022-09-04T14:36:47.825440Z",
"updated_at": "2022-09-04T14:36:47.825463Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.401680 0.000000 -0.000000\n-1.700840 2.945929 -0.000000\n-0.000000 -0.000000 29.644711\nTe Mo W Se\n2 1 2 4\ndirect\n0.333113 0.666228 0.410275 Te\n0.333113 0.666228 0.283690 Te\n0.666449 0.332898 0.346982 Mo\n0.333432 0.666863 0.113405 W\n0.333432 0.666863 0.580560 W\n0.666761 0.333523 0.057602 Se\n0.666770 0.333539 0.524658 Se\n0.666770 0.333539 0.169307 Se\n0.666761 0.333523 0.636362 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.783407633632016,
"density_atomic": 0.030295599877064785,
"volume": 297.07284346640154,
"volume_molar": 19.87793865920129,
"formula_full": "Te2 Mo1 W2 Se4",
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{
"id": "jvasp-101828",
"created_at": "2022-09-04T14:36:54.456826Z",
"updated_at": "2022-09-04T14:36:54.456848Z",
"structure_string": "H4 C8 S4 O2\n1.0\n5.014094 0.010076 -0.029502\n-0.019260 6.174898 -0.989178\n0.024841 0.653462 6.736094\nH C S O\n4 8 4 2\ndirect\n0.654166 0.967673 0.861175 H\n0.653458 0.944576 0.606586 H\n0.654168 0.467850 0.361034 H\n0.653460 0.444566 0.106449 H\n0.392268 0.229816 0.238153 C\n0.392266 0.729722 0.738158 C\n0.153803 0.856131 0.738759 C\n0.153806 0.356223 0.238703 C\n0.915299 0.229808 0.238168 C\n0.653798 0.844194 0.736193 C\n0.915298 0.729715 0.738173 C\n0.653802 0.344284 0.236126 C\n0.948890 0.460252 0.739253 S\n0.948892 0.960352 0.239320 S\n0.358599 0.460259 0.739153 S\n0.358602 0.960358 0.239220 S\n0.153846 0.560702 0.239839 O\n0.153844 0.060619 0.739991 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-H-O-S",
"density": 2.0413176005151397,
"density_atomic": 0.08498313929642612,
"volume": 211.80672012144618,
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"formula_full": "H4 C8 S4 O2",
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{
"id": "jvasp-8576",
"created_at": "2022-09-04T14:37:03.723803Z",
"updated_at": "2022-09-04T14:37:03.723827Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n5.863889 0.107106 -2.788500\n-3.551876 5.358915 -0.915758\n0.070990 -0.107106 6.492757\nK Os Cl O\n2 1 4 2\ndirect\n0.499999 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.510390 0.755195 0.755196 Cl\n0.489609 0.244804 0.244804 Cl\n-0.000001 0.244803 0.755196 Cl\n-0.000001 0.755195 0.244803 Cl\n-0.000001 0.790654 0.790655 O\n-0.000000 0.209344 0.209344 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.043706962551961534,
"volume": 205.916848815569,
"volume_molar": 13.778447204699955,
"formula_full": "K2 Os1 Cl4 O2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-99938",
"created_at": "2022-09-04T14:36:59.584658Z",
"updated_at": "2022-09-04T14:36:59.584682Z",
"structure_string": "Rb2 W1 O2 F4\n1.0\n6.059200 0.086237 0.151132\n3.116672 5.196893 0.151132\n-0.021171 -0.012189 4.792258\nRb W O F\n2 1 2 4\ndirect\n0.323580 0.323580 0.303836 Rb\n0.676420 0.676420 0.696163 Rb\n0.000000 0.000000 0.000000 W\n0.148367 0.148367 0.795754 O\n0.851633 0.851633 0.204246 O\n0.693109 0.169506 0.765993 F\n0.169506 0.693109 0.765993 F\n0.306891 0.830494 0.234007 F\n0.830494 0.306891 0.234007 F\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "F-O-Rb-W",
"density": 5.135382335915032,
"density_atomic": 0.06014546164541379,
"volume": 149.63722538301056,
"volume_molar": 10.012627046581494,
"formula_full": "Rb2 W1 O2 F4",
"formula_reduced": "Rb2W(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.0483131255555551,
"spacegroup": 12
},
{
"id": "jvasp-28511",
"created_at": "2022-09-04T14:36:59.744399Z",
"updated_at": "2022-09-04T14:36:59.744418Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.404714 -0.000004 -0.000433\n-1.702360 2.948630 0.003847\n-0.003434 0.033172 26.903967\nTe Mo W Se\n2 2 1 4\ndirect\n0.667301 0.335054 0.529559 Te\n0.666432 0.332651 0.668823 Te\n0.332964 0.665740 0.099782 Mo\n0.333546 0.667199 0.599261 Mo\n0.666806 0.333685 0.341909 W\n0.332838 0.665482 0.403450 Se\n0.667042 0.334148 0.038608 Se\n0.665560 0.330682 0.161046 Se\n0.334112 0.668562 0.280404 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.820666562720157,
"density_atomic": 0.03332162959235256,
"volume": 270.0948335991807,
"volume_molar": 18.072767849811594,
"formula_full": "Te2 Mo2 W1 Se4",
"formula_reduced": "Te2Mo2WSe4",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.542031199999999,
"spacegroup": 156
},
{
"id": "jvasp-12573",
"created_at": "2022-09-04T14:37:00.636424Z",
"updated_at": "2022-09-04T14:37:00.636438Z",
"structure_string": "Cu2 H8 Cl4 O4\n1.0\n3.777320 0.000000 0.000000\n-0.000000 7.341678 0.000000\n0.000000 0.000000 7.978850\nCu H Cl O\n2 8 4 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.136984 0.085689 0.314076 H\n0.863016 0.914312 0.685924 H\n0.136984 0.414311 0.185924 H\n0.863016 0.585689 0.814076 H\n0.863016 0.914312 0.314076 H\n0.136984 0.414311 0.814076 H\n0.136984 0.085689 0.685924 H\n0.863016 0.585689 0.185924 H\n0.619941 0.747421 0.500000 Cl\n0.380059 0.247421 0.000000 Cl\n0.380059 0.252580 0.500000 Cl\n0.619941 0.752580 0.000000 Cl\n0.000000 0.500000 0.743001 O\n0.000000 0.000000 0.756999 O\n0.000000 0.500000 0.256999 O\n0.000000 0.000000 0.243001 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.5588194303585623,
"density_atomic": 0.08134916389647567,
"volume": 221.2684081536064,
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"formula_full": "Cu2 H8 Cl4 O4",
"formula_reduced": "CuH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.09786972133811776,
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"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
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},
{
"id": "jvasp-85723",
"created_at": "2022-09-04T14:35:49.000096Z",
"updated_at": "2022-09-04T14:35:49.000123Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
"nsites": 19,
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"formula_full": "K2 Mg1 Mo2 H4 O10",
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{
"id": "jvasp-111841",
"created_at": "2022-09-04T14:38:42.321777Z",
"updated_at": "2022-09-04T14:38:42.321800Z",
"structure_string": "Li1 Mn2 P2 H4 O10\n1.0\n4.945232 0.065733 -1.222388\n-1.215496 5.022636 -1.330381\n0.025502 -0.096369 7.532633\nLi Mn P H O\n1 2 2 4 10\ndirect\n0.090104 0.394722 0.920474 Li\n0.989392 0.489936 0.494484 Mn\n0.512276 0.008002 0.002665 Mn\n0.427171 0.588936 0.256399 P\n0.568392 0.424180 0.746629 P\n0.884932 0.936215 0.293593 H\n0.075295 0.124821 0.207118 H\n0.116639 0.023417 0.686326 H\n0.925071 0.855662 0.786537 H\n0.669552 0.729823 0.844941 O\n0.243966 0.346706 0.688911 O\n0.319617 0.286212 0.133877 O\n0.747705 0.662384 0.333977 O\n0.328700 0.738831 0.110788 O\n0.690820 0.280438 0.891007 O\n0.296738 0.650502 0.422202 O\n0.103188 0.878622 0.747141 O\n0.678372 0.339379 0.571255 O\n0.907053 0.103712 0.254526 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.1015633930057236,
"volume": 187.0752781854113,
"volume_molar": 5.929440304993181,
"formula_full": "Li1 Mn2 P2 H4 O10",
"formula_reduced": "LiMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 1
},
{
"id": "jvasp-111666",
"created_at": "2022-09-04T14:38:41.358845Z",
"updated_at": "2022-09-04T14:38:41.358875Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n5.849353 -0.016197 -0.676875\n-2.407680 5.567999 -2.294757\n0.008976 0.022888 7.683891\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.341472 0.711609 0.239495 K\n0.658528 0.288391 0.760506 K\n0.000000 0.000000 0.000000 Mg\n0.325141 0.661574 0.759155 Mo\n0.674859 0.338426 0.240845 Mo\n0.926090 0.863693 0.297022 H\n0.073910 0.136307 0.702978 H\n0.127378 0.131503 0.390950 H\n0.872622 0.868497 0.609050 H\n0.903958 0.298680 0.111869 O\n0.096042 0.701320 0.888131 O\n0.380844 0.230450 0.071552 O\n0.619156 0.769550 0.928448 O\n0.350963 0.812167 0.608902 O\n0.237979 0.347506 0.622232 O\n0.649037 0.187833 0.391098 O\n0.052477 0.983731 0.267314 O\n0.762021 0.652494 0.377768 O\n0.947523 0.016269 0.732686 O\n",
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}
]
}