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{
"id": "jvasp-28533",
"created_at": "2022-09-04T14:37:30.112657Z",
"updated_at": "2022-09-04T14:37:30.112689Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360012 0.000537 -0.000087\n-1.680452 2.906258 0.139526\n0.000745 0.990814 20.107038\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.589320 0.179151 0.579822 Te\n0.525341 0.051235 0.770197 Te\n0.439740 0.879400 0.025213 Mo\n0.669587 0.338715 0.340689 Mo\n0.223963 0.448485 0.675087 W\n0.800943 0.601783 0.942237 Se\n0.745207 0.490330 0.108180 Se\n0.310870 0.621304 0.416262 S\n0.361627 0.722796 0.265156 S\n",
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"volume_molar": 13.10821011525424,
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{
"id": "jvasp-58076",
"created_at": "2022-09-04T14:37:32.304945Z",
"updated_at": "2022-09-04T14:37:32.304959Z",
"structure_string": "Sr3 Co2 Cu2 S2 O5\n1.0\n3.846203 -0.000000 -0.000000\n-0.000000 3.846203 -0.000000\n-1.923101 -1.923101 13.397702\nSr Co Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.638621 0.638621 0.277243 Sr\n0.361378 0.361378 0.722757 Sr\n0.069528 0.069528 0.139055 Co\n0.930472 0.930472 0.860945 Co\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.195635 0.195635 0.391270 S\n0.804364 0.804364 0.608729 S\n0.078524 0.578524 0.157048 O\n0.578524 0.078524 0.157048 O\n0.921475 0.421476 0.842951 O\n0.421476 0.921475 0.842951 O\n0.000000 0.000000 0.000000 O\n",
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],
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"volume": 198.19592377886607,
"volume_molar": 8.525455364675448,
"formula_full": "Sr3 Co2 Cu2 S2 O5",
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{
"id": "jvasp-29080",
"created_at": "2022-09-04T14:37:34.076048Z",
"updated_at": "2022-09-04T14:37:34.076072Z",
"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",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.725642984438063,
"density_atomic": 0.03202510321657721,
"volume": 374.70605227552926,
"volume_molar": 18.80443825355963,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
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"spacegroup": 156
},
{
"id": "jvasp-58266",
"created_at": "2022-09-04T14:37:17.326586Z",
"updated_at": "2022-09-04T14:37:17.326605Z",
"structure_string": "Na2 Er2 P2 O8 F2\n1.0\n5.495460 0.003129 1.245911\n1.160302 5.371572 1.245911\n0.002741 0.002214 6.460225\nNa Er P O F\n2 2 2 8 2\ndirect\n0.705374 0.294626 0.500000 Na\n0.294626 0.705373 0.500000 Na\n0.283181 0.283181 0.116763 Er\n0.716819 0.716818 0.883238 Er\n0.846945 0.846945 0.276127 P\n0.153054 0.153054 0.723874 P\n0.983300 0.628966 0.153289 O\n0.371034 0.016699 0.846712 O\n0.020359 0.020359 0.271913 O\n0.979641 0.979640 0.728087 O\n0.741957 0.741956 0.510425 O\n0.258043 0.258043 0.489575 O\n0.016699 0.371034 0.846712 O\n0.628965 0.983300 0.153289 O\n0.519316 0.519315 0.189275 F\n0.480684 0.480684 0.810726 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.299490072487629,
"density_atomic": 0.08392460436593185,
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"volume_molar": 7.1756558228645195,
"formula_full": "Na2 Er2 P2 O8 F2",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 12
},
{
"id": "jvasp-42786",
"created_at": "2022-09-04T14:37:30.158784Z",
"updated_at": "2022-09-04T14:37:30.158807Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n4.753656 4.279410 -0.058260\n-4.753656 4.279410 0.058260\n-1.638799 0.000000 5.012880\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.705976 0.705976 0.750000 Na\n0.257323 0.257323 0.250000 Li\n0.087663 0.087664 0.750000 Fe\n0.915484 0.915484 0.250000 Fe\n0.203632 0.610263 0.742833 Si\n0.390589 0.798864 0.240488 Si\n0.610263 0.203632 0.757167 Si\n0.798864 0.390589 0.259512 Si\n0.906848 0.630608 0.190797 O\n0.653805 0.369450 0.481530 O\n0.366619 0.105170 0.671518 O\n0.634454 0.348688 0.980990 O\n0.369450 0.653805 0.018470 O\n0.197292 0.975061 0.137918 O\n0.348687 0.634454 0.519010 O\n0.105169 0.366619 0.828482 O\n0.808968 0.033245 0.863688 O\n0.033245 0.808968 0.636312 O\n0.630608 0.906848 0.309203 O\n0.975061 0.197292 0.362082 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.6454848481968023,
"density_atomic": 0.09845654775573018,
"volume": 203.1352962894842,
"volume_molar": 6.116546737897898,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-40993",
"created_at": "2022-09-04T14:37:33.272684Z",
"updated_at": "2022-09-04T14:37:33.272709Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000000 -4.131335 0.000000\n-4.131335 0.000000 0.000000\n2.065667 2.065667 -9.389516\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.587650 0.587650 0.175299 Sr\n0.412351 0.412351 0.824701 Sr\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.750001 0.500000 Zn\n0.166671 0.166671 0.333344 As\n0.833329 0.833329 0.666656 As\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n",
"nsites": 9,
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"Mn",
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"As",
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],
"chemical_system": "As-Mn-O-Sr-Zn",
"density": 5.624647942117509,
"density_atomic": 0.05615888525301023,
"volume": 160.25959132651377,
"volume_molar": 10.723397967870454,
"formula_full": "Sr2 Mn1 Zn2 As2 O2",
"formula_reduced": "Sr2MnZn2(AsO)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
},
{
"id": "jvasp-101852",
"created_at": "2022-09-04T14:37:11.822240Z",
"updated_at": "2022-09-04T14:37:11.822257Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.524255 -0.027013 0.764320\n0.826411 5.199302 1.236181\n-0.059212 -0.446434 7.149518\nH C S N O\n2 4 2 2 4\ndirect\n0.677218 0.623196 0.097895 H\n0.677916 0.121480 0.598831 H\n0.336135 0.892665 0.220322 C\n0.336319 0.390906 0.720865 C\n0.839559 0.300955 0.791048 C\n0.839595 0.802177 0.290123 C\n0.256033 0.183254 0.262278 S\n0.256284 0.682047 0.761456 S\n0.623108 0.754662 0.193428 N\n0.623408 0.252790 0.694474 N\n0.793053 0.375288 0.945058 O\n0.793392 0.875226 0.444580 O\n0.125882 0.750699 0.191786 O\n0.126149 0.248339 0.693271 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08197220511126836,
"volume": 170.78959851081865,
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"formula_full": "H2 C4 S2 N2 O4",
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"formula_anonymous": "ABCD2E2",
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"spacegroup": 1
},
{
"id": "jvasp-28537",
"created_at": "2022-09-04T14:37:33.168665Z",
"updated_at": "2022-09-04T14:37:33.168674Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.354611 0.000000 0.000000\n-1.677305 2.904995 -0.001812\n0.000000 -0.019128 26.435489\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.666963 0.333924 0.523646 Te\n0.667289 0.334579 0.668011 Te\n0.332073 0.664145 0.103242 Mo\n0.333789 0.667577 0.595914 W\n0.667519 0.335037 0.341817 W\n0.664574 0.329146 0.040338 Se\n0.666216 0.332431 0.166197 Se\n0.334311 0.668622 0.399418 S\n0.333865 0.667729 0.284258 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.064625815824116,
"density_atomic": 0.03493556739934264,
"volume": 257.61711258679446,
"volume_molar": 17.23785015758271,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 156
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{
"id": "jvasp-35125",
"created_at": "2022-09-04T14:37:30.093711Z",
"updated_at": "2022-09-04T14:37:30.093737Z",
"structure_string": "Ba1 Sr2 Mg1 Si2 O8\n1.0\n2.763842 -4.787115 -0.000000\n2.763842 4.787115 0.000000\n0.000000 0.000000 7.065503\nBa Sr Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.839138 Sr\n0.666667 0.333332 0.160862 Sr\n0.000000 0.000000 0.000000 Mg\n0.333332 0.666667 0.271413 Si\n0.666667 0.333332 0.728587 Si\n0.333332 0.666667 0.500489 O\n0.666667 0.333332 0.499511 O\n0.174659 0.825341 0.176962 O\n0.174659 0.349319 0.176962 O\n0.650680 0.825340 0.176962 O\n0.825341 0.174659 0.823037 O\n0.825340 0.650680 0.823037 O\n0.349319 0.174659 0.823037 O\n",
"nsites": 14,
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],
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"formula_full": "Ba1 Sr2 Mg1 Si2 O8",
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{
"id": "jvasp-35122",
"created_at": "2022-09-04T14:37:29.435282Z",
"updated_at": "2022-09-04T14:37:29.435303Z",
"structure_string": "Ba1 Li2 Mg1 P2 O8\n1.0\n5.061324 0.000973 -0.001163\n-2.529926 -4.383609 0.000050\n-0.001561 0.000760 -7.106752\nBa Li Mg P O\n1 2 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Ba\n0.333327 0.666662 0.760822 Li\n0.666672 0.333339 0.239177 Li\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666666 0.248892 P\n0.666666 0.333334 0.751108 P\n0.333330 0.666660 0.466991 O\n0.666669 0.333341 0.533008 O\n0.640050 0.940787 0.179105 O\n0.059228 0.699267 0.179107 O\n0.300733 0.359955 0.179102 O\n0.359948 0.059213 0.820895 O\n0.940771 0.300734 0.820892 O\n0.699266 0.640046 0.820897 O\n",
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"density_atomic": 0.08879920663994079,
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{
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"created_at": "2022-09-04T14:37:29.703913Z",
"updated_at": "2022-09-04T14:37:29.703938Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.403289224290886,
"density_atomic": 0.10525913130225527,
"volume": 266.01017558844393,
"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
"formula_reduced": "Li4Mn3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-29079",
"created_at": "2022-09-04T14:37:33.529510Z",
"updated_at": "2022-09-04T14:37:33.529537Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.401285 -0.000000 -0.000000\n-1.700643 2.945597 -0.000001\n-0.000000 -0.000003 36.556751\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333336 0.666670 0.339235 Te\n0.666702 0.333401 0.036479 Te\n0.666700 0.333396 0.139141 Te\n0.333350 0.666699 0.236512 Te\n0.333367 0.666732 0.087754 Mo\n0.666676 0.333350 0.287868 Mo\n0.333270 0.666539 0.477234 W\n0.666691 0.333381 0.650025 W\n0.666595 0.333186 0.431925 Se\n0.666614 0.333224 0.522537 Se\n0.333360 0.666719 0.691279 S\n0.333357 0.666712 0.608761 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.857752650973922,
"density_atomic": 0.03276402908363137,
"volume": 366.2553213272264,
"volume_molar": 18.38034249276323,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.4596358,
"spacegroup": 156
}
]
}