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{
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"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
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{
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"created_at": "2022-09-04T14:37:47.126834Z",
"updated_at": "2022-09-04T14:37:47.126864Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347535 0.000000 0.000000\n-1.673767 2.899051 -0.000020\n0.000000 -0.000370 35.949131\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333336 0.666674 0.335849 Te\n0.333306 0.666615 0.229505 Te\n0.333368 0.666738 0.089095 Mo\n0.333305 0.666613 0.476945 W\n0.666656 0.333316 0.282666 W\n0.666664 0.333332 0.654184 W\n0.666692 0.333385 0.042787 Se\n0.666624 0.333250 0.430347 Se\n0.666717 0.333436 0.135481 Se\n0.666644 0.333290 0.523550 Se\n0.333341 0.666686 0.696588 S\n0.333330 0.666661 0.611751 S\n",
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{
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"created_at": "2022-09-04T14:37:54.523034Z",
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"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n4.851417 -0.000000 2.800967\n1.617139 4.573960 2.800967\n-0.000000 -0.000000 5.601934\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.750001 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ru\n0.754267 0.245734 0.245734 O\n0.245734 0.754266 0.754266 O\n0.754267 0.245734 0.754266 O\n0.245734 0.754266 0.245734 O\n0.245734 0.245734 0.754266 O\n0.754267 0.754266 0.245734 O\n",
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"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.6490397168382263,
"density_atomic": 0.08832894965042598,
"volume": 271.71159733001826,
"volume_molar": 6.817856188524209,
"formula_full": "Li4 Ti2 P2 C2 O14",
"formula_reduced": "Li2TiPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.971569861111111,
"spacegroup": 11
},
{
"id": "jvasp-28684",
"created_at": "2022-09-04T14:37:53.040662Z",
"updated_at": "2022-09-04T14:37:53.040680Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.419196 0.000001 -0.000001\n-1.709596 2.960730 0.000027\n-0.000007 0.000364 39.717489\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333314 0.666628 0.327562 Te\n0.666662 0.333321 0.423248 Te\n0.666643 0.333285 0.517896 Te\n0.333327 0.666656 0.233366 Te\n0.333403 0.666808 0.093987 Mo\n0.666616 0.333233 0.280565 Mo\n0.666697 0.333396 0.657864 Mo\n0.333359 0.666717 0.470573 W\n0.333369 0.666741 0.698932 Se\n0.333386 0.666774 0.616634 Se\n0.666615 0.333229 0.056455 S\n0.666601 0.333201 0.131666 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.972910033956341,
"density_atomic": 0.029845343918729048,
"volume": 402.07276661568505,
"volume_molar": 20.1778233026857,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.639392958333333,
"spacegroup": 156
}
]
}