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{
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{
"id": "jvasp-56858",
"created_at": "2022-09-04T14:37:55.924751Z",
"updated_at": "2022-09-04T14:37:55.924776Z",
"structure_string": "Mn2 Fe1 C6 N6\n1.0\n2.981527 -5.164157 0.000000\n2.981527 5.164157 0.000000\n0.000000 0.000000 6.475485\nMn Fe C N\n2 1 6 6\ndirect\n0.666668 0.333333 0.500004 Mn\n0.333333 0.666668 0.499995 Mn\n0.000000 0.000000 0.000000 Fe\n0.245979 -0.000004 0.821892 C\n0.245983 0.245979 0.178107 C\n0.754022 1.000005 0.178107 C\n1.000004 0.245983 0.821892 C\n-0.000003 0.754018 0.178107 C\n0.754018 0.754022 0.821892 C\n0.615612 0.615615 0.690748 N\n0.615615 0.000003 0.309251 N\n0.999998 0.615612 0.309251 N\n0.384386 0.999998 0.690748 N\n0.384389 0.384386 0.309251 N\n0.000003 0.384389 0.690748 N\n",
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"formula_full": "Mn2 Fe1 C6 N6",
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{
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"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
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"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
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},
{
"id": "jvasp-25859",
"created_at": "2022-09-04T14:37:55.866269Z",
"updated_at": "2022-09-04T14:37:55.866292Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n6.994555 0.010564 0.054941\n3.187031 6.551788 -0.019383\n2.858649 0.883143 6.969537\nCd Hg Se O\n2 4 2 12\ndirect\n0.332567 0.135549 0.212915 Cd\n0.667434 0.864450 0.787086 Cd\n0.841591 0.642138 0.209869 Hg\n0.158410 0.357861 0.790132 Hg\n0.660938 0.360623 0.791027 Hg\n0.339063 0.639376 0.208973 Hg\n0.796835 0.132142 0.311243 Se\n0.203165 0.867857 0.688757 Se\n0.853573 0.524668 0.748835 O\n0.365091 0.791619 0.831119 O\n0.549342 0.800618 0.136938 O\n0.223634 0.083650 0.546666 O\n0.146428 0.475332 0.251166 O\n0.450658 0.199381 0.863062 O\n0.776367 0.916349 0.453334 O\n0.938379 0.924024 0.836353 O\n0.720208 0.323251 0.434520 O\n0.634910 0.208380 0.168882 O\n0.279793 0.676748 0.565480 O\n0.061621 0.075975 0.163647 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.181863569947531,
"density_atomic": 0.06281367608429932,
"volume": 318.40199852590905,
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"formula_full": "Cd2 Hg4 Se2 O12",
"formula_reduced": "CdHg2SeO6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-26510",
"created_at": "2022-09-04T14:37:58.965472Z",
"updated_at": "2022-09-04T14:37:58.965497Z",
"structure_string": "K2 Na1 Cr1 F6\n1.0\n5.073916 -0.000000 2.929426\n1.691305 4.783733 2.929426\n-0.000000 -0.000000 5.858853\nK Na Cr F\n2 1 1 6\ndirect\n0.250001 0.250000 0.250000 K\n0.750002 0.750000 0.750000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.232084 0.767916 0.767917 F\n0.232084 0.767916 0.232083 F\n0.767918 0.232083 0.767917 F\n0.232084 0.232083 0.767917 F\n0.767918 0.232083 0.232083 F\n0.767918 0.767916 0.232083 F\n",
"nsites": 10,
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"density_atomic": 0.07031972982047449,
"volume": 142.2075998518466,
"volume_molar": 8.563941834495754,
"formula_full": "K2 Na1 Cr1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-23959",
"created_at": "2022-09-04T14:37:44.721086Z",
"updated_at": "2022-09-04T14:37:44.721098Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.169622 -0.000000 0.000000\n-0.000000 7.957642 0.000000\n0.000000 0.000000 8.363844\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.256215 0.046068 Rb\n0.250000 0.743785 0.953932 Rb\n0.750000 0.756215 0.453932 Rb\n0.250000 0.243785 0.546067 Rb\n0.558756 0.468387 0.764490 H\n0.058756 0.531613 0.235509 H\n0.441244 0.031613 0.264491 H\n0.941244 0.968386 0.735509 H\n0.941244 0.468387 0.764490 H\n0.058756 0.031613 0.264491 H\n0.558756 0.968386 0.735509 H\n0.441244 0.531613 0.235509 H\n0.750000 0.506484 0.701629 O\n0.250000 0.493516 0.298371 O\n0.750000 0.006484 0.798371 O\n0.250000 0.993516 0.201629 O\n0.750000 0.601983 0.140152 F\n0.750000 0.101983 0.359848 F\n0.250000 0.898017 0.640151 F\n0.250000 0.398017 0.859848 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07206808617304543,
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{
"id": "jvasp-29500",
"created_at": "2022-09-04T14:37:58.368884Z",
"updated_at": "2022-09-04T14:37:58.368906Z",
"structure_string": "Zn8 Se4 Cl8 O12\n1.0\n7.652469 0.089822 0.000000\n-1.243772 7.530512 0.000000\n0.000000 0.000000 10.343143\nZn Se Cl O\n8 4 8 12\ndirect\n0.886338 0.234909 0.987908 Zn\n0.879101 0.923337 0.723909 Zn\n0.613662 0.765090 0.487908 Zn\n0.620900 0.076662 0.223909 Zn\n0.113662 0.765090 0.012092 Zn\n0.120900 0.076662 0.276091 Zn\n0.379101 0.923337 0.776091 Zn\n0.386338 0.234909 0.512092 Zn\n0.312705 0.190587 0.032371 Se\n0.812705 0.190587 0.467629 Se\n0.187295 0.809412 0.532371 Se\n0.687295 0.809412 0.967629 Se\n0.271445 0.590070 0.904656 Cl\n0.035928 0.765821 0.221408 Cl\n0.228555 0.409929 0.404656 Cl\n0.535928 0.765821 0.278592 Cl\n0.728555 0.409929 0.095344 Cl\n0.771445 0.590070 0.595344 Cl\n0.964072 0.234179 0.778592 Cl\n0.464072 0.234179 0.721408 Cl\n0.282214 0.984999 0.953159 O\n0.874326 0.122754 0.315894 O\n0.900106 0.804390 0.910593 O\n0.717786 0.015000 0.046841 O\n0.400106 0.804390 0.589407 O\n0.217786 0.015000 0.453159 O\n0.782214 0.984999 0.546841 O\n0.125674 0.877246 0.684106 O\n0.599894 0.195610 0.410593 O\n0.625674 0.877246 0.815893 O\n0.099894 0.195610 0.089407 O\n0.374326 0.122754 0.184106 O\n",
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],
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"formula_full": "Zn8 Se4 Cl8 O12",
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},
{
"id": "jvasp-29013",
"created_at": "2022-09-04T14:37:57.687337Z",
"updated_at": "2022-09-04T14:37:57.687369Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.225053 0.000000 -0.000000\n-1.612526 2.793017 0.000066\n-0.000000 0.000802 33.372584\nMo W Se S\n1 3 2 6\ndirect\n0.666615 0.333234 0.280602 Mo\n0.333063 0.666129 0.094016 W\n0.333442 0.666885 0.467171 W\n0.666874 0.333751 0.661130 W\n0.333527 0.667054 0.712658 Se\n0.333561 0.667124 0.609544 Se\n0.333265 0.666534 0.327222 S\n0.666410 0.332821 0.047173 S\n0.666795 0.333592 0.420299 S\n0.666381 0.332765 0.140893 S\n0.666751 0.333504 0.514059 S\n0.333304 0.666612 0.233978 S\n",
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],
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"density_atomic": 0.03991912158989556,
"volume": 300.6078170577149,
"volume_molar": 15.0858548989824,
"formula_full": "Mo1 W3 Se2 S6",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-11683",
"created_at": "2022-09-04T14:37:58.991246Z",
"updated_at": "2022-09-04T14:37:58.991271Z",
"structure_string": "K1 Sc1 Mo2 O8\n1.0\n2.909763 -5.039856 -0.000000\n2.909763 5.039856 0.000000\n0.000000 0.000000 7.108926\nK Sc Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.333332 0.666667 0.740203 Mo\n0.666667 0.333332 0.259797 Mo\n0.330195 0.165097 0.179054 O\n0.834902 0.669804 0.179054 O\n0.834902 0.165097 0.179054 O\n0.165097 0.330195 0.820947 O\n0.333332 0.666667 0.496328 O\n0.666667 0.333332 0.503673 O\n0.165097 0.834902 0.820947 O\n0.669804 0.834902 0.820947 O\n",
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{
"id": "jvasp-33425",
"created_at": "2022-09-04T14:38:03.505337Z",
"updated_at": "2022-09-04T14:38:03.505354Z",
"structure_string": "P4 H24 N12 O4\n1.0\n8.240381 0.000000 -0.696598\n0.000000 8.621192 0.000000\n-0.029144 0.000000 5.376747\nP H N O\n4 24 12 4\ndirect\n0.250374 0.470820 0.670122 P\n0.749626 0.970820 0.829879 P\n0.749626 0.529180 0.329879 P\n0.250374 0.029180 0.170121 P\n0.230470 0.946864 0.580049 H\n0.769531 0.446864 0.919951 H\n0.769530 0.053136 0.419951 H\n0.230470 0.553136 0.080049 H\n0.251540 0.793412 0.383490 H\n0.748460 0.293412 0.116510 H\n0.251540 0.706588 0.883490 H\n0.519799 0.102490 0.177873 H\n0.480201 0.602490 0.322127 H\n0.480201 0.897510 0.822128 H\n0.519799 0.397510 0.677873 H\n0.748460 0.206588 0.616511 H\n0.585556 0.714363 0.127902 H\n0.414444 0.214363 0.372098 H\n0.095577 0.259892 0.548879 H\n0.904424 0.759891 0.951122 H\n0.904423 0.740108 0.451122 H\n0.985010 0.394501 0.686772 H\n0.095577 0.240108 0.048878 H\n0.014990 0.605498 0.313228 H\n0.985010 0.105499 0.186772 H\n0.414444 0.285637 0.872098 H\n0.585557 0.785637 0.627902 H\n0.014990 0.894501 0.813228 H\n0.221398 0.908407 0.398136 N\n0.408531 0.148503 0.211123 N\n0.778602 0.408407 0.101864 N\n0.778603 0.091593 0.601864 N\n0.221398 0.591592 0.898136 N\n0.591469 0.648503 0.288877 N\n0.901597 0.846662 0.818804 N\n0.408531 0.351497 0.711123 N\n0.098403 0.153338 0.181196 N\n0.901597 0.653337 0.318804 N\n0.098403 0.346662 0.681196 N\n0.591469 0.851497 0.788877 N\n0.735377 0.437092 0.567271 O\n0.264623 0.562908 0.432729 O\n0.735377 0.062908 0.067271 O\n0.264623 0.937092 0.932729 O\n",
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"formula_full": "P4 H24 N12 O4",
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},
{
"id": "jvasp-39890",
"created_at": "2022-09-04T14:37:42.939141Z",
"updated_at": "2022-09-04T14:37:42.939160Z",
"structure_string": "P1 H1 Pb2 F10\n1.0\n4.592490 -0.028236 0.018580\n0.653119 4.723911 -0.006934\n2.067019 0.269541 8.589942\nP H Pb F\n1 1 2 10\ndirect\n0.000000 0.500000 0.000000 P\n0.500000 0.499999 0.500000 H\n0.330225 0.029051 0.310250 Pb\n0.669775 0.970947 0.689750 Pb\n0.678804 0.705768 0.037951 F\n0.837192 0.237965 0.097783 F\n0.074618 0.595781 0.160306 F\n0.390784 0.523436 0.394436 F\n0.788894 0.982224 0.414015 F\n0.211106 0.017775 0.585985 F\n0.609217 0.476562 0.605564 F\n0.925382 0.404218 0.839695 F\n0.162809 0.762034 0.902218 F\n0.321196 0.294231 0.962049 F\n",
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"volume": 186.34386447165835,
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"formula_full": "P1 H1 Pb2 F10",
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{
"id": "jvasp-55818",
"created_at": "2022-09-04T14:38:03.508842Z",
"updated_at": "2022-09-04T14:38:03.508864Z",
"structure_string": "Mg4 V2 Bi2 O12\n1.0\n5.497880 0.000000 0.000000\n0.000000 6.697528 -3.027661\n-0.000000 -0.008761 7.350070\nMg V Bi O\n4 2 2 12\ndirect\n0.249999 0.279704 0.104100 Mg\n0.750000 0.720295 0.895899 Mg\n0.249999 0.895899 0.720295 Mg\n0.750000 0.104100 0.279705 Mg\n0.249999 0.802567 0.197433 V\n0.750000 0.197434 0.802567 V\n0.750000 0.594191 0.405810 Bi\n0.249999 0.405810 0.594192 Bi\n0.500000 0.670765 0.670765 O\n0.000000 0.329235 0.329235 O\n0.750000 0.099548 0.547970 O\n0.509423 0.884594 0.115408 O\n0.009424 0.115408 0.884593 O\n0.490576 0.115408 0.884593 O\n0.990577 0.884594 0.115408 O\n0.750000 0.452030 0.900453 O\n0.249999 0.547969 0.099546 O\n0.249999 0.900453 0.452030 O\n0.500000 0.329235 0.329235 O\n0.000000 0.670765 0.670765 O\n",
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},
{
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"created_at": "2022-09-04T14:37:55.625856Z",
"updated_at": "2022-09-04T14:37:55.625873Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n3.257860 0.000004 0.000059\n-1.628926 2.821394 0.000115\n0.000590 0.000879 33.846620\nMo W Se S\n3 1 4 4\ndirect\n0.333527 0.666988 0.094790 Mo\n0.333303 0.666584 0.466845 Mo\n0.666764 0.333538 0.277418 Mo\n0.666399 0.332884 0.663861 W\n0.333017 0.666156 0.714289 Se\n0.666682 0.333307 0.416681 Se\n0.666597 0.333203 0.517021 Se\n0.333110 0.666275 0.613365 Se\n0.333405 0.666850 0.323104 S\n0.666912 0.333725 0.049157 S\n0.666812 0.333587 0.140462 S\n0.333455 0.666889 0.231756 S\n",
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"chemical_system": "Mo-S-Se-W",
"density": 4.887862707017082,
"density_atomic": 0.03857176192109341,
"volume": 311.10842238808027,
"volume_molar": 15.612822593687957,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 3.906206763888889,
"spacegroup": 156
}
]
}