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{
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{
"id": "mp-1025285",
"created_at": "2022-09-04T14:47:00.919696Z",
"structure_string": "Ce2 Re2 Si2 C1\n1.0\n2.053887 5.523747 0.000000\n-2.053887 5.523747 0.000000\n0.000000 4.334712 5.514916\nCe Re Si C\n2 2 2 1\ndirect\n0.429402 0.429402 0.298480 Ce\n0.570598 0.570598 0.701520 Ce\n0.792491 0.792491 0.093592 Re\n0.207509 0.207509 0.906408 Re\n0.855721 0.855721 0.688081 Si\n0.144279 0.144279 0.311919 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Zn8 Si4 O16\n1.0\n-2.908899 4.260562 5.819938\n2.908899 -4.260562 5.819938\n2.908899 4.260562 -5.819938\nZn Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.781729 0.750000 0.031729 Zn\n0.218271 0.250000 0.968271 Zn\n0.375472 0.375472 0.500000 Zn\n0.624528 0.124528 0.000000 Zn\n0.375472 0.875472 0.000000 Zn\n0.624528 0.624528 0.500000 Zn\n0.003720 0.620750 0.382970 Si\n0.996280 0.379250 0.617030 Si\n0.737780 0.120750 0.617030 Si\n0.262220 0.879250 0.382970 Si\n0.537613 0.750000 0.787613 O\n0.462387 0.250000 0.212387 O\n0.036239 0.750000 0.286239 O\n0.963761 0.250000 0.713761 O\n0.244208 0.987333 0.256875 O\n0.755792 0.012667 0.743125 O\n0.230459 0.487333 0.743125 O\n0.769541 0.512667 0.256875 O\n0.631562 0.358572 0.744097 O\n0.368438 0.112534 0.727010 O\n0.114475 0.858572 0.727010 O\n0.885525 0.612534 0.744097 O\n0.368438 0.641428 0.255903 O\n0.631562 0.887466 0.272990 O\n0.885525 0.141428 0.272990 O\n0.114475 0.387466 0.255903 O\n",
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"formula_full": "Zn8 Si4 O16",
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"updated_at": "2021-11-28T01:37:37.927000Z",
"spacegroup": 74
},
{
"id": "mp-690919",
"created_at": "2022-09-04T14:46:36.156331Z",
"structure_string": "Na8 Al11 Si13 Ag3 O48\n1.0\n12.313110 0.000000 0.000000\n-0.027971 12.403657 0.000000\n-0.126026 -0.047145 12.640250\nNa Al Si Ag O\n8 11 13 3 48\ndirect\n0.793970 0.783353 0.212351 Na\n0.212109 0.789781 0.213507 Na\n0.005051 0.386704 0.558022 Na\n0.000218 0.609711 0.568140 Na\n0.787901 0.202925 0.781677 Na\n0.212684 0.203889 0.783457 Na\n0.792208 0.796278 0.781551 Na\n0.523124 0.466196 0.483273 Na\n0.999422 0.368148 0.180654 Al\n0.187028 0.997967 0.365715 Al\n0.000757 0.815978 0.367742 Al\n0.807882 0.001162 0.623733 Al\n0.998015 0.177360 0.630196 Al\n0.190613 0.002880 0.625963 Al\n0.996313 0.819974 0.628425 Al\n0.365386 0.997592 0.825747 Al\n0.999672 0.371416 0.818707 Al\n0.998665 0.631895 0.820203 Al\n0.632495 0.998168 0.822595 Al\n0.630172 0.814324 0.003408 Si\n0.369996 0.814181 0.002963 Si\n0.373933 0.999811 0.177407 Si\n0.000548 0.627808 0.178509 Si\n0.632655 0.001538 0.177376 Si\n0.815303 0.998963 0.366727 Si\n0.998458 0.184464 0.369472 Si\n0.630433 0.184849 0.000492 Si\n0.371063 0.185263 0.000177 Si\n0.811824 0.369644 0.000704 Si\n0.188066 0.370554 0.002034 Si\n0.814397 0.628270 0.000440 Si\n0.184517 0.628579 0.004016 Si\n0.778753 0.231603 0.235116 Ag\n0.178817 0.179535 0.184311 Ag\n0.943237 0.084294 0.042567 Ag\n0.696996 0.300003 0.006775 O\n0.781049 0.499421 0.003699 O\n0.501146 0.215274 0.005216 O\n0.302050 0.298931 0.009606 O\n0.703698 0.703263 0.018469 O\n0.219914 0.499832 0.008673 O\n0.501032 0.780932 0.009116 O\n0.296608 0.702891 0.019598 O\n0.660314 0.113859 0.111170 O\n0.877200 0.336088 0.109950 O\n0.346237 0.110220 0.107362 O\n0.889389 0.656805 0.106674 O\n0.118259 0.336989 0.107935 O\n0.661312 0.888523 0.112699 O\n0.114300 0.657785 0.114011 O\n0.346518 0.885289 0.114268 O\n0.504361 0.000841 0.205663 O\n0.000597 0.503471 0.211289 O\n0.707863 0.004727 0.282986 O\n0.990111 0.293296 0.297218 O\n0.300574 0.004100 0.279320 O\n0.990939 0.703654 0.280698 O\n0.885733 0.112177 0.337403 O\n0.105693 0.115915 0.334399 O\n0.880961 0.891408 0.330552 O\n0.115846 0.883504 0.326422 O\n0.777223 0.001837 0.485203 O\n0.998408 0.222166 0.492025 O\n0.225936 0.000709 0.494433 O\n0.997155 0.767782 0.496070 O\n0.875744 0.119463 0.656215 O\n0.117483 0.116862 0.661899 O\n0.878761 0.886713 0.657380 O\n0.115491 0.888616 0.655658 O\n0.699769 0.999170 0.707551 O\n0.300526 0.016056 0.709068 O\n0.998960 0.298112 0.702507 O\n0.986026 0.705241 0.706798 O\n0.499173 0.002697 0.802647 O\n0.997017 0.501119 0.771354 O\n0.670533 0.117720 0.899865 O\n0.331426 0.120649 0.897827 O\n0.879257 0.337551 0.895460 O\n0.121051 0.339362 0.894941 O\n0.875399 0.661973 0.894139 O\n0.113396 0.656686 0.902794 O\n0.667451 0.878671 0.900453 O\n0.335734 0.882491 0.903864 O\n",
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"chemical_system": "Ag-Al-Na-O-Si",
"density": 1.6664633053030176,
"density_atomic": 0.0429937098687305,
"volume": 1930.5149579651938,
"volume_molar": 14.007027489339615,
"formula_full": "Na8 Al11 Si13 Ag3 O48",
"formula_reduced": "Na8Al11Si13(AgO16)3",
"formula_anonymous": "A3B8C11D13E48",
"energy": -604.05731653,
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"updated_at": "2021-11-28T01:37:41.485000Z",
"spacegroup": 1
},
{
"id": "mp-774472",
"created_at": "2022-09-04T14:46:36.166957Z",
"structure_string": "Pr4 S4 O4\n1.0\n2.953798 -6.579897 0.000000\n2.953798 6.579897 0.000000\n0.000000 0.000000 5.902396\nPr S O\n4 4 4\ndirect\n0.338525 0.661475 0.000000 Pr\n0.661475 0.338525 0.000000 Pr\n0.161475 0.838525 0.500000 Pr\n0.838525 0.161475 0.500000 Pr\n0.873490 0.873490 0.873353 S\n0.373490 0.373490 0.626647 S\n0.626510 0.626510 0.373353 S\n0.126510 0.126510 0.126647 S\n0.995609 0.495609 0.750000 O\n0.495609 0.995609 0.750000 O\n0.004391 0.504391 0.250000 O\n0.504391 0.004391 0.250000 O\n",
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"elements": [
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"density": 5.47076974559472,
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"volume": 229.4342376760923,
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"formula_full": "Pr4 S4 O4",
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{
"id": "mp-1046793",
"created_at": "2022-09-04T14:46:36.169387Z",
"structure_string": "Ti8 O12\n1.0\n1.456489 -4.901550 0.000000\n1.456489 4.901550 0.000000\n0.000000 0.000000 16.089265\nTi O\n8 12\ndirect\n0.644226 0.355774 0.040584 Ti\n0.355774 0.644226 0.959416 Ti\n0.644226 0.355774 0.459416 Ti\n0.355774 0.644226 0.540584 Ti\n0.104362 0.895638 0.642761 Ti\n0.895638 0.104362 0.357239 Ti\n0.895638 0.104362 0.142761 Ti\n0.104362 0.895638 0.857239 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.470203 0.529797 0.856579 O\n0.529797 0.470203 0.143421 O\n0.529797 0.470203 0.356579 O\n0.470203 0.529797 0.643421 O\n0.722578 0.277422 0.913404 O\n0.277422 0.722578 0.086596 O\n0.277422 0.722578 0.413404 O\n0.722578 0.277422 0.586596 O\n0.160997 0.839003 0.750000 O\n0.839003 0.160997 0.250000 O\n",
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"formula_full": "Ti8 O12",
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{
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"structure_string": "Ni4 Mo4 N12\n1.0\n10.687829 1.470420 -0.171662\n-2.190007 5.207939 -0.996841\n-2.262907 -4.657593 7.171644\nNi Mo N\n4 4 12\ndirect\n0.526218 0.507524 0.269435 Ni\n0.473782 0.492476 0.730565 Ni\n0.693448 0.644369 0.644721 Ni\n0.306552 0.355631 0.355279 Ni\n0.912693 0.704702 0.587137 Mo\n0.087307 0.295298 0.412863 Mo\n0.757037 0.831568 0.125841 Mo\n0.242963 0.168432 0.874159 Mo\n0.720642 0.670597 0.458011 N\n0.279358 0.329403 0.541989 N\n0.854495 0.267223 0.323864 N\n0.145505 0.732777 0.676136 N\n0.877471 0.643024 0.747109 N\n0.122529 0.356976 0.252891 N\n0.679574 0.700292 0.852084 N\n0.320426 0.299708 0.147916 N\n0.926745 0.811542 0.207893 N\n0.073255 0.188458 0.792107 N\n0.444351 0.449193 0.913498 N\n0.555649 0.550807 0.086502 N\n",
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{
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{
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{
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"structure_string": "Sr6 Nd8 O18\n1.0\n8.518033 0.877564 -1.344243\n-3.087755 6.258201 -1.365790\n0.318810 0.423452 10.041963\nSr Nd O\n6 8 18\ndirect\n0.263978 0.743458 0.021192 Sr\n0.267027 0.343098 0.610886 Sr\n0.407695 0.358182 0.934301 Sr\n0.875375 0.007804 0.564821 Sr\n0.638174 0.084583 0.119979 Sr\n0.974076 0.406937 0.332126 Sr\n0.848413 0.435728 0.926283 Nd\n0.024319 0.047251 0.966154 Nd\n0.454936 0.897635 0.398180 Nd\n0.418446 0.408844 0.289636 Nd\n0.612204 0.792034 0.748819 Nd\n0.130640 0.760816 0.647894 Nd\n0.841279 0.788606 0.232599 Nd\n0.696959 0.378445 0.568575 Nd\n0.896207 0.766099 0.743240 O\n0.012091 0.800425 0.428708 O\n0.270402 0.565557 0.418320 O\n0.980346 0.392631 0.588576 O\n0.343110 0.681262 0.787154 O\n0.107109 0.391185 0.973510 O\n0.604689 0.012228 0.611561 O\n0.493665 0.712010 0.174673 O\n0.411737 0.204373 0.444492 O\n0.197528 0.094244 0.753357 O\n0.351078 0.130669 0.092384 O\n0.643375 0.620003 0.457299 O\n0.602531 0.450887 0.775513 O\n0.993506 0.748640 0.057366 O\n0.731530 0.440356 0.121068 O\n0.758168 0.070839 0.910240 O\n0.712607 0.112047 0.369860 O\n0.937396 0.098521 0.177232 O\n",
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"formula_full": "Sr6 Nd8 O18",
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{
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"structure_string": "Ti1 Cr1 Cu1 S4\n1.0\n1.719676 6.423609 0.000000\n-1.719676 6.423609 0.000000\n0.000000 2.650983 5.286866\nTi Cr Cu S\n1 1 1 4\ndirect\n0.244500 0.244500 0.786398 Ti\n0.756182 0.756182 0.222947 Cr\n0.497819 0.497819 0.503949 Cu\n0.380673 0.380673 0.954690 S\n0.618285 0.618285 0.049844 S\n0.863225 0.863225 0.469153 S\n0.139316 0.139316 0.513018 S\n",
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],
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"volume_molar": 10.048630781862867,
"formula_full": "Ti1 Cr1 Cu1 S4",
"formula_reduced": "TiCrCuS4",
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"updated_at": "2021-11-28T01:37:36.703000Z",
"spacegroup": 8
},
{
"id": "mp-1028478",
"created_at": "2022-09-04T14:46:36.571114Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.629050 -2.821598 0.000000\n1.629050 2.821598 0.000000\n0.000000 0.000000 36.919971\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.469669 Mo\n0.000000 0.000000 0.093893 W\n0.333333 0.666667 0.281790 W\n0.333333 0.666667 0.657593 W\n0.000000 0.000000 0.328032 Se\n0.000000 0.000000 0.703825 Se\n0.000000 0.000000 0.235522 Se\n0.000000 0.000000 0.611306 Se\n0.333333 0.666667 0.051907 S\n0.333333 0.666667 0.427936 S\n0.333333 0.666667 0.135876 S\n0.333333 0.666667 0.511398 S\n",
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"elements": [
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],
"chemical_system": "Mo-S-Se-W",
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"volume": 339.4070819466911,
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"formula_full": "Mo1 W3 Se4 S4",
"formula_reduced": "MoW3(SeS)4",
"formula_anonymous": "AB3C4D4",
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"spacegroup": 156
},
{
"id": "mp-1238895",
"created_at": "2022-09-04T14:46:36.145180Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n6.496172 0.000000 0.000000\n-0.011362 7.603545 0.000000\n-0.955551 -1.856066 12.840822\nTi Cr Ag S\n4 4 4 16\ndirect\n0.148139 0.703949 0.285618 Ti\n0.766407 0.102792 0.000902 Ti\n0.238116 0.899817 0.997471 Ti\n0.362582 0.553382 0.716115 Ti\n0.840851 0.299092 0.722102 Cr\n0.632703 0.444362 0.279157 Cr\n0.634167 0.947745 0.286350 Cr\n0.368838 0.057018 0.713441 Cr\n0.883008 0.804660 0.695834 Ag\n0.107289 0.182303 0.302351 Ag\n0.751625 0.635818 0.999234 Ag\n0.259053 0.363534 0.001045 Ag\n0.875115 0.329601 0.892650 S\n0.133563 0.675439 0.110711 S\n0.921687 0.867433 0.895544 S\n0.087557 0.134903 0.102627 S\n0.750661 0.219342 0.355908 S\n0.238071 0.784057 0.635742 S\n0.807941 0.705588 0.339078 S\n0.167708 0.288006 0.663206 S\n0.673543 0.059855 0.644709 S\n0.332220 0.947824 0.365121 S\n0.682100 0.520331 0.651525 S\n0.318968 0.467119 0.342315 S\n0.581458 0.932451 0.109092 S\n0.428970 0.070938 0.890459 S\n0.631003 0.385744 0.109119 S\n0.376657 0.616898 0.892575 S\n",
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"elements": [
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"S"
],
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"density": 3.5186061648816915,
"density_atomic": 0.044146021423384404,
"volume": 634.2587417213601,
"volume_molar": 13.64141221752327,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -173.50534027,
"energy_per_atom": -6.196619295357143,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:42.448000Z",
"spacegroup": 1
}
]
}