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{
"id": "jvasp-28583",
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"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311079 0.000000 0.000000\n-1.655539 2.867502 -0.000003\n0.000000 -0.000035 37.445460\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333357 0.666715 0.708535 Te\n0.333361 0.666722 0.606412 Te\n0.333311 0.666623 0.093936 Mo\n0.666690 0.333378 0.281803 Mo\n0.666691 0.333380 0.657574 Mo\n0.333311 0.666622 0.469633 W\n0.666641 0.333279 0.049236 Se\n0.666646 0.333290 0.138771 Se\n0.333356 0.666713 0.322645 S\n0.666643 0.333285 0.428617 S\n0.666645 0.333288 0.510637 S\n0.333354 0.666709 0.240949 S\n",
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{
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"structure_string": "Ca2 Fe1 P2 H8 O12\n1.0\n5.901683 0.033183 -0.010990\n1.583158 6.240589 0.035912\n1.403988 2.030254 6.404784\nCa Fe P H O\n2 1 2 8 12\ndirect\n0.703658 0.664517 0.791178 Ca\n0.296343 0.335482 0.208821 Ca\n0.000000 0.000000 0.000000 Fe\n0.774176 0.562140 0.284564 P\n0.225825 0.437859 0.715435 P\n0.770104 0.171259 0.291829 H\n0.821640 0.143992 0.623559 H\n0.624904 0.167772 0.809993 H\n0.322468 0.061277 0.672994 H\n0.178360 0.856008 0.376440 H\n0.229896 0.828740 0.708170 H\n0.677533 0.938723 0.327005 H\n0.375096 0.832227 0.190006 H\n0.759854 0.053530 0.768651 O\n0.309328 0.905864 0.775354 O\n0.240147 0.946469 0.231348 O\n0.680953 0.681315 0.452509 O\n0.979941 0.668471 0.127537 O\n0.113181 0.690710 0.622422 O\n0.425940 0.407732 0.845966 O\n0.574060 0.592267 0.154033 O\n0.886820 0.309289 0.377577 O\n0.020059 0.331528 0.872462 O\n0.319048 0.318684 0.547490 O\n0.690672 0.094135 0.224645 O\n",
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{
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"updated_at": "2022-09-04T14:35:45.972539Z",
"structure_string": "K8 Te2 P8 H20 O40\n1.0\n4.782786 5.686005 -0.763279\n-4.782786 5.686005 0.763279\n0.087978 -0.000000 16.919907\nK Te P H O\n8 2 8 20 40\ndirect\n0.076500 0.076500 0.250000 K\n0.923501 0.923501 0.750000 K\n0.204906 0.547647 0.930816 K\n0.547647 0.204906 0.569184 K\n0.795095 0.452354 0.069184 K\n0.452354 0.795095 0.430816 K\n0.290060 0.290059 0.750000 K\n0.709941 0.709941 0.250000 K\n0.000000 -0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.645054 0.233624 0.263902 P\n0.233624 0.645054 0.236098 P\n0.354947 0.766377 0.736098 P\n0.766377 0.354947 0.763902 P\n0.348401 0.365211 0.133326 P\n0.365211 0.348401 0.366674 P\n0.651600 0.634790 0.866674 P\n0.634790 0.651600 0.633326 P\n0.790233 0.569773 0.475449 H\n0.569773 0.790232 0.024551 H\n0.209768 0.430227 0.524552 H\n0.430228 0.209768 0.975449 H\n0.896175 0.450581 0.419113 H\n0.450581 0.896175 0.080887 H\n0.103826 0.549420 0.580887 H\n0.549420 0.103826 0.919113 H\n0.001885 0.735037 0.424080 H\n0.735037 0.001885 0.075920 H\n0.187959 0.130011 0.097302 H\n0.264964 0.998115 0.924080 H\n0.734083 0.024087 0.401862 H\n0.024087 0.734083 0.098138 H\n0.265918 0.975914 0.598138 H\n0.975914 0.265918 0.901862 H\n0.869989 0.812042 0.597302 H\n0.812042 0.869989 0.902698 H\n0.130012 0.187959 0.402698 H\n0.998116 0.264964 0.575920 H\n0.842803 0.676048 0.869666 O\n0.323953 0.157198 0.369666 O\n0.157198 0.323953 0.130334 O\n0.442353 0.365224 0.059618 O\n0.557648 0.634777 0.940382 O\n0.365224 0.442353 0.440382 O\n0.676048 0.842803 0.630334 O\n0.634777 0.557648 0.559618 O\n0.956903 0.279153 0.802348 O\n0.653750 0.233938 0.724067 O\n0.043098 0.720848 0.197652 O\n0.720848 0.043098 0.302348 O\n0.233939 0.653750 0.775933 O\n0.766062 0.346251 0.224067 O\n0.346251 0.766062 0.275933 O\n0.421457 0.157699 0.923911 O\n0.157699 0.421457 0.576089 O\n0.279153 0.956903 0.697652 O\n0.443578 0.643502 0.669993 O\n0.207378 0.003216 0.079698 O\n0.556423 0.356498 0.330007 O\n0.578544 0.842302 0.076089 O\n0.003216 0.207378 0.420302 O\n0.792623 0.996785 0.920302 O\n0.996785 0.792623 0.579698 O\n0.994249 0.257868 0.962164 O\n0.257868 0.994249 0.537836 O\n0.005752 0.742133 0.037836 O\n0.742133 0.005752 0.462164 O\n0.165840 0.921728 0.922253 O\n0.921728 0.165840 0.577748 O\n0.834161 0.078273 0.077748 O\n0.078273 0.834161 0.422253 O\n0.466818 0.215874 0.203948 O\n0.215874 0.466818 0.296052 O\n0.533183 0.784127 0.796052 O\n0.784127 0.533183 0.703948 O\n0.356499 0.556423 0.169993 O\n0.643502 0.443578 0.830008 O\n0.842302 0.578544 0.423911 O\n",
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{
"id": "jvasp-98782",
"created_at": "2022-09-04T14:35:51.563034Z",
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"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n5.983886 -0.000000 -0.000000\n-2.991943 5.182197 0.000000\n-0.000000 0.000000 15.015355\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333334 0.666667 0.366378 Ba\n0.333334 0.666667 0.790653 Ba\n0.666668 0.333333 0.633622 Ba\n0.666668 0.333333 0.928517 Ba\n0.333334 0.666667 0.071483 Ba\n0.666668 0.333333 0.209347 Ba\n0.000000 0.000000 0.813913 Nb\n0.000000 0.000000 0.186087 Nb\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333333 0.419673 Cl\n0.333334 0.666667 0.580328 Cl\n0.689207 0.844603 0.917129 O\n0.844604 0.155397 0.082872 O\n0.310795 0.155397 0.082872 O\n0.163971 0.836030 0.242406 O\n0.844604 0.689206 0.082872 O\n0.155397 0.310794 0.917129 O\n0.836030 0.672059 0.757594 O\n0.163971 0.327942 0.242406 O\n0.327942 0.163971 0.757594 O\n0.672060 0.836030 0.242406 O\n0.836030 0.163971 0.757594 O\n0.155398 0.844603 0.917129 O\n",
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{
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"created_at": "2022-09-04T14:37:34.076048Z",
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404655 0.000000 0.000000\n-1.702328 2.948515 -0.000020\n0.000000 -0.000183 37.326241\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333361 0.666722 0.328861 Te\n0.666654 0.333305 0.424520 Te\n0.666690 0.333377 0.525093 Te\n0.333328 0.666658 0.227884 Te\n0.333297 0.666595 0.094913 Mo\n0.333339 0.666676 0.474792 Mo\n0.666679 0.333357 0.278348 W\n0.666684 0.333367 0.654818 W\n0.666533 0.333065 0.050833 Se\n0.666730 0.333461 0.139091 Se\n0.333241 0.666482 0.695194 S\n0.333464 0.666928 0.614400 S\n",
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"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
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"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311064 0.000000 -0.000000\n-1.655533 2.867469 0.000035\n-0.000001 0.000515 34.579978\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666686 0.333371 0.036496 Te\n0.666637 0.333276 0.147335 Te\n0.333330 0.666660 0.091834 Mo\n0.333327 0.666653 0.469360 Mo\n0.666662 0.333326 0.286501 Mo\n0.666676 0.333353 0.655168 W\n0.666659 0.333317 0.420834 Se\n0.666658 0.333315 0.517916 Se\n0.333328 0.666656 0.330698 S\n0.333343 0.666684 0.699558 S\n0.333347 0.666692 0.242320 S\n0.333345 0.666690 0.610725 S\n",
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"updated_at": "2022-09-04T14:37:36.143430Z",
"structure_string": "Cu3 Ni1 H6 Cl2 O6\n1.0\n5.706781 -0.024785 1.995657\n1.408348 5.530328 1.995657\n-0.032030 -0.024785 6.045575\nCu Ni H Cl O\n3 1 6 2 6\ndirect\n0.500000 0.500001 0.000000 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.500001 0.500000 Cu\n0.500000 0.500001 0.500000 Ni\n0.228735 0.820027 0.228735 H\n0.820026 0.228736 0.228735 H\n0.771265 0.179975 0.771264 H\n0.771265 0.771266 0.179974 H\n0.179974 0.771266 0.771264 H\n0.228735 0.228736 0.820026 H\n0.821266 0.821268 0.821266 Cl\n0.178733 0.178734 0.178733 Cl\n0.727581 0.727583 0.360464 O\n0.272419 0.272420 0.639536 O\n0.272419 0.639537 0.272419 O\n0.360464 0.727583 0.727581 O\n0.727581 0.360465 0.727581 O\n0.639536 0.272420 0.272419 O\n",
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"structure_string": "K2 Ba1 Co1 N6 O12\n1.0\n6.421903 -0.000000 3.707688\n2.140635 6.054629 3.707688\n-0.000000 -0.000000 7.415375\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Co\n0.185259 0.814740 0.185261 N\n0.814739 0.185260 0.814741 N\n0.814739 0.185260 0.185261 N\n0.814739 0.814740 0.185261 N\n0.185259 0.814740 0.814741 N\n0.185260 0.185260 0.814741 N\n0.350902 0.143132 0.649099 O\n0.143131 0.856868 0.649099 O\n0.350901 0.649098 0.856869 O\n0.649097 0.856868 0.350903 O\n0.856867 0.649098 0.143133 O\n0.856867 0.350902 0.649099 O\n0.350901 0.856868 0.143133 O\n0.649097 0.350902 0.143132 O\n0.856868 0.143132 0.350903 O\n0.143132 0.350902 0.856869 O\n0.649098 0.143132 0.856869 O\n0.143131 0.649098 0.350903 O\n",
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"formula_full": "K2 Ba1 Co1 N6 O12",
"formula_reduced": "K2BaCo(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy_above_hull": 3.483002925909091,
"spacegroup": 202
},
{
"id": "jvasp-28929",
"created_at": "2022-09-04T14:37:42.339477Z",
"updated_at": "2022-09-04T14:37:42.339510Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.348445 0.000000 -0.000000\n-1.674222 2.899832 0.000001\n-0.000000 0.000005 37.949740\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333354 0.666709 0.707785 Te\n0.333355 0.666712 0.607257 Te\n0.666663 0.333328 0.281785 Mo\n0.333313 0.666625 0.093966 W\n0.333310 0.666620 0.469609 W\n0.666689 0.333380 0.657574 W\n0.666647 0.333296 0.049926 Se\n0.666639 0.333279 0.425429 Se\n0.666648 0.333298 0.138097 Se\n0.666647 0.333295 0.513741 Se\n0.333362 0.666725 0.321848 S\n0.333361 0.666724 0.241732 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.7799712524769635,
"density_atomic": 0.032565401230158594,
"volume": 368.4892415477713,
"volume_molar": 18.492450676219324,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.125877075,
"spacegroup": 156
}
]
}