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{
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"results": [
{
"id": "jvasp-119745",
"created_at": "2022-09-04T14:38:49.841467Z",
"updated_at": "2022-09-04T14:38:49.841494Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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"formula_full": "Li6 Fe2 P2 C2 O14",
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{
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"structure_string": "Mn6 Zn4 O16\n1.0\n2.893798 -5.012204 -0.000000\n2.893798 5.012204 -0.000000\n0.000000 -0.000000 9.318819\nMn Zn O\n6 4 16\ndirect\n0.673084 0.836542 0.754851 Mn\n0.836542 0.673084 0.254851 Mn\n0.163459 0.836542 0.754851 Mn\n0.836542 0.163459 0.254851 Mn\n0.326917 0.163458 0.254851 Mn\n0.163458 0.326917 0.754851 Mn\n0.333334 0.666667 0.078386 Zn\n0.666667 0.333334 0.578386 Zn\n0.666667 0.333334 0.967543 Zn\n0.333334 0.666667 0.467543 Zn\n0.481970 0.518031 0.637431 O\n0.963941 0.481971 0.137431 O\n0.333334 0.666667 0.862064 O\n0.000000 0.000000 0.148977 O\n0.000000 0.000000 0.648977 O\n0.518031 0.481970 0.137431 O\n0.036060 0.518030 0.637431 O\n0.157430 0.842571 0.357560 O\n0.157429 0.314860 0.357560 O\n0.314860 0.157429 0.857560 O\n0.842571 0.157430 0.857560 O\n0.481971 0.963941 0.637431 O\n0.685141 0.842571 0.357560 O\n0.842571 0.685141 0.857560 O\n0.518030 0.036060 0.137431 O\n0.666667 0.333334 0.362064 O\n",
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],
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"formula_full": "Mn6 Zn4 O16",
"formula_reduced": "Mn3Zn2O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 186
},
{
"id": "jvasp-103827",
"created_at": "2022-09-04T14:36:56.291467Z",
"updated_at": "2022-09-04T14:36:56.291490Z",
"structure_string": "H6 C11 S1 O2\n1.0\n6.052808 0.023308 -0.095512\n-2.859172 4.841596 -2.700618\n-0.044380 -0.045480 7.106043\nH C S O\n6 11 1 2\ndirect\n0.197729 0.289354 0.789441 H\n0.343766 0.950237 0.365846 H\n0.274096 0.452208 0.138765 H\n0.232246 0.432570 0.563168 H\n0.615502 0.890810 0.812611 H\n0.819238 0.835557 0.540911 H\n0.994855 0.850863 0.602513 C\n0.209547 0.105372 0.742854 C\n0.003556 0.609771 0.537813 C\n0.436967 0.123919 0.820001 C\n0.225422 0.620359 0.612969 C\n0.721294 0.106575 0.312263 C\n0.678185 0.396629 0.952689 C\n0.652743 0.634997 0.088656 C\n0.484637 0.904350 0.294585 C\n0.447589 0.638268 0.169199 C\n0.440305 0.878029 0.753258 C\n0.903979 0.971727 0.174026 S\n0.774405 0.371969 0.399020 O\n0.892514 0.420129 0.940887 O\n",
"nsites": 20,
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"elements": [
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"volume": 207.94435190846065,
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"formula_full": "H6 C11 S1 O2",
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{
"id": "jvasp-9692",
"created_at": "2022-09-04T14:36:51.326704Z",
"updated_at": "2022-09-04T14:36:51.326719Z",
"structure_string": "Ti2 Al4 O10\n1.0\n3.616516 0.000000 0.000000\n-1.808258 4.721353 -0.000000\n0.000000 0.000000 9.742954\nTi Al O\n2 4 10\ndirect\n0.184041 0.368082 0.750000 Ti\n0.815959 0.631918 0.250000 Ti\n0.140418 0.280835 0.443405 Al\n0.859582 0.719165 0.556595 Al\n0.140418 0.280835 0.056595 Al\n0.859582 0.719165 0.943405 Al\n0.312366 0.624733 0.566517 O\n0.687634 0.375266 0.433482 O\n0.687634 0.375266 0.066517 O\n0.312366 0.624733 0.933482 O\n0.044638 0.089275 0.617004 O\n0.955363 0.910724 0.382996 O\n0.764701 0.529402 0.750000 O\n0.235299 0.470598 0.250000 O\n0.044638 0.089275 0.882996 O\n0.955363 0.910724 0.117004 O\n",
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"formula_full": "Ti2 Al4 O10",
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"spacegroup": 63
},
{
"id": "jvasp-47972",
"created_at": "2022-09-04T14:36:10.293643Z",
"updated_at": "2022-09-04T14:36:10.293672Z",
"structure_string": "Fe6 O6 F6\n1.0\n0.000000 4.623026 -0.002211\n2.940207 0.000000 0.000000\n0.000000 -0.351127 -13.768709\nFe O F\n6 6 6\ndirect\n0.091194 0.000000 0.169057 Fe\n0.908807 0.000000 0.830943 Fe\n-0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.457090 0.500000 0.664215 Fe\n0.542910 0.500000 0.335785 Fe\n0.236872 0.500000 0.099130 O\n0.364235 0.000000 0.272984 O\n0.279415 0.000000 0.601439 O\n0.635765 0.000000 0.727016 O\n0.720585 0.000000 0.398561 O\n0.763128 0.500000 0.900870 O\n0.843392 0.500000 0.239573 F\n0.764734 0.500000 0.570368 F\n0.730749 0.000000 0.072501 F\n0.269251 0.000000 0.927499 F\n0.156608 0.500000 0.760427 F\n0.235267 0.500000 0.429632 F\n",
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},
{
"id": "jvasp-63705",
"created_at": "2022-09-04T14:36:20.467225Z",
"updated_at": "2022-09-04T14:36:20.467251Z",
"structure_string": "Fe4 B4 W4\n1.0\n3.262324 -0.000000 0.000000\n0.000000 5.728188 0.000000\n0.000000 0.000000 6.677222\nFe B W\n4 4 4\ndirect\n0.250000 0.143762 0.558485 Fe\n0.749999 0.356238 0.058485 Fe\n0.749999 0.856238 0.441515 Fe\n0.250000 0.643763 0.941515 Fe\n0.250000 0.270966 0.871441 B\n0.749999 0.229034 0.371441 B\n0.749999 0.729035 0.128559 B\n0.250000 0.770966 0.628559 B\n0.250000 0.027043 0.177662 W\n0.749999 0.472957 0.677662 W\n0.749999 0.972957 0.822338 W\n0.250000 0.527043 0.322338 W\n",
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],
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"formula_full": "Fe4 B4 W4",
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"spacegroup": 62
},
{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
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"formula_full": "Li4 Fe3 Ni2 Sb3 O16",
"formula_reduced": "Li4Fe3Ni2Sb3O16",
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{
"id": "jvasp-49596",
"created_at": "2022-09-04T14:37:28.392958Z",
"updated_at": "2022-09-04T14:37:28.392976Z",
"structure_string": "Mg4 Cr2 Sb2 O12\n1.0\n0.000000 5.132471 0.002029\n7.601631 0.000000 0.000000\n0.000000 -0.049838 -5.330544\nMg Cr Sb O\n4 2 2 12\ndirect\n0.481110 0.750000 0.427265 Mg\n0.518890 0.250000 0.572734 Mg\n0.998742 0.750000 0.959806 Mg\n0.001258 0.250000 0.040193 Mg\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.320544 0.570685 0.682522 O\n0.626076 0.750000 0.069644 O\n0.679456 0.070685 0.317477 O\n0.139430 0.250000 0.427656 O\n0.178994 0.929230 0.187114 O\n0.821005 0.070770 0.812885 O\n0.178994 0.570770 0.187114 O\n0.320544 0.929315 0.682522 O\n0.860569 0.750000 0.572343 O\n0.679456 0.429315 0.317477 O\n0.821005 0.429230 0.812885 O\n0.373924 0.250000 0.930355 O\n",
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"elements": [
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"volume": 207.97120857400643,
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"formula_full": "Mg4 Cr2 Sb2 O12",
"formula_reduced": "Mg2CrSbO6",
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"spacegroup": 11
},
{
"id": "jvasp-58166",
"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.455560216247226,
"density_atomic": 0.09616317614798586,
"volume": 207.979819314848,
"volume_molar": 6.262418735766906,
"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-48361",
"created_at": "2022-09-04T14:37:03.039958Z",
"updated_at": "2022-09-04T14:37:03.039982Z",
"structure_string": "Co6 O4 F8\n1.0\n-4.842721 4.842721 2.937760\n-0.214460 4.617257 -2.924129\n-4.617257 0.214460 -2.924129\nCo O F\n6 4 8\ndirect\n0.841167 0.649193 0.669827 Co\n0.335074 0.692761 0.645687 Co\n0.664927 0.354314 0.307239 Co\n0.158833 0.330173 0.350808 Co\n0.500000 0.988599 0.011402 Co\n0.000000 0.990024 0.009977 Co\n0.000000 0.687263 0.312738 O\n0.000000 0.292839 0.707162 O\n0.332809 0.980055 0.357507 O\n0.667191 0.642493 0.019946 O\n0.034116 0.765966 0.771688 F\n0.331262 0.374114 0.967858 F\n0.668739 0.032142 0.625887 F\n0.633493 0.563402 0.568126 F\n0.311578 0.904642 0.908163 F\n0.965884 0.228313 0.234034 F\n0.366508 0.431875 0.436598 F\n0.688422 0.091838 0.095358 F\n",
"nsites": 18,
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},
{
"id": "jvasp-117291",
"created_at": "2022-09-04T14:38:26.150954Z",
"updated_at": "2022-09-04T14:38:26.150975Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.759046 -0.000000 0.000000\n0.000000 6.100465 0.000000\n-0.000000 -0.000000 10.029642\nLi Fe Si O\n4 4 4 16\ndirect\n0.961682 0.002069 0.030960 Li\n0.038319 0.502069 0.469040 Li\n0.538320 0.997930 0.530960 Li\n0.461681 0.497930 0.969040 Li\n0.499925 0.751547 0.249789 Fe\n0.500076 0.251547 0.250211 Fe\n0.000076 0.248452 0.749789 Fe\n0.999925 0.748452 0.750211 Fe\n0.415299 0.998402 0.842146 Si\n0.584702 0.498402 0.657853 Si\n0.084701 0.001597 0.342147 Si\n0.915300 0.501597 0.157853 Si\n0.756430 0.998684 0.840936 O\n0.742328 0.498496 0.810474 O\n0.257673 0.998496 0.689525 O\n0.243571 0.498684 0.659063 O\n0.736116 0.721161 0.598783 O\n0.735498 0.275217 0.599081 O\n0.235498 0.224782 0.400918 O\n0.763885 0.278838 0.098783 O\n0.743572 0.001315 0.340936 O\n0.757673 0.501503 0.310475 O\n0.242328 0.001503 0.189525 O\n0.256429 0.501315 0.159063 O\n0.263884 0.221161 0.901216 O\n0.764503 0.724782 0.099081 O\n0.236116 0.778838 0.401217 O\n0.264503 0.775217 0.900918 O\n",
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],
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"formula_full": "Li4 Fe4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-108963",
"created_at": "2022-09-04T14:38:18.111249Z",
"updated_at": "2022-09-04T14:38:18.111268Z",
"structure_string": "Li1 V3 O4 F2\n1.0\n4.430311 0.037806 2.415180\n-1.573689 4.621905 -2.590641\n-0.029025 0.031156 5.036571\nLi V O F\n1 3 4 2\ndirect\n0.834628 0.604518 0.893387 Li\n0.161146 0.426571 0.143199 V\n0.668192 0.993725 0.644832 V\n0.379795 0.064142 0.346118 V\n0.071637 0.210560 0.403505 O\n0.514566 0.751401 0.280942 O\n0.761565 0.225634 0.053993 O\n0.432937 0.246537 0.754915 O\n0.252708 0.741693 0.927666 F\n0.922817 0.735225 0.551444 F\n",
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],
"chemical_system": "F-Li-O-V",
"density": 4.179572524413123,
"density_atomic": 0.09615672015438408,
"volume": 103.99689157392781,
"volume_molar": 6.262839196606512,
"formula_full": "Li1 V3 O4 F2",
"formula_reduced": "LiV3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 2.5081037165,
"spacegroup": 1
}
]
}