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{
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"results": [
{
"id": "jvasp-11033",
"created_at": "2022-09-04T14:37:11.672188Z",
"updated_at": "2022-09-04T14:37:11.672210Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n2.841641 0.000154 0.000314\n1.420298 7.442154 0.070705\n1.419721 2.007779 7.724382\nMg Mn O\n2 4 8\ndirect\n0.309476 0.216927 0.164024 Mg\n0.685807 0.815297 0.813021 Mg\n0.608828 0.618563 0.163661 Mn\n0.145240 0.203842 0.505545 Mn\n0.849987 0.828392 0.471502 Mn\n0.386427 0.413667 0.813385 Mn\n0.852767 0.578274 0.716062 O\n0.442061 0.782294 0.333460 O\n0.553175 0.249948 0.643584 O\n0.142486 0.453956 0.260984 O\n0.125262 0.748771 0.000621 O\n0.757962 0.130644 0.353313 O\n0.870002 0.283454 0.976425 O\n0.237293 0.901587 0.623736 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
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],
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"density_atomic": 0.10107109061730346,
"volume": 138.51636421941595,
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"formula_full": "Li3 Ti1 P2 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
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{
"id": "jvasp-48164",
"created_at": "2022-09-04T14:37:07.719961Z",
"updated_at": "2022-09-04T14:37:07.719986Z",
"structure_string": "Li1 Fe1 Co2 O6\n1.0\n6.239929 0.029214 -0.011358\n0.625648 2.752556 -0.000014\n-1.376502 0.312790 5.624138\nLi Fe Co O\n1 1 2 6\ndirect\n0.333318 0.333336 0.833314 Li\n0.333338 0.333329 0.333325 Fe\n0.675105 0.662447 0.657818 Co\n0.991564 0.004220 0.008862 Co\n0.016370 0.491829 0.228343 O\n0.350653 0.824681 0.560720 O\n0.316019 0.841983 0.105935 O\n0.676928 0.161543 0.877716 O\n0.650302 0.174839 0.438337 O\n0.989740 0.505125 0.788965 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.762907024118483,
"density_atomic": 0.10367981922475217,
"volume": 96.45078545442365,
"volume_molar": 5.8084020641909975,
"formula_full": "Li1 Fe1 Co2 O6",
"formula_reduced": "LiFe(CoO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-9405",
"created_at": "2022-09-04T14:37:07.749805Z",
"updated_at": "2022-09-04T14:37:07.749834Z",
"structure_string": "Tl1 Cr5 Se8\n1.0\n3.599155 -0.000000 -0.698789\n-0.430523 8.695999 -2.217439\n-0.004371 -0.003546 9.595726\nTl Cr Se\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500000 -0.000000 Cr\n0.157377 0.474828 0.314753 Cr\n0.203953 0.835588 0.407904 Cr\n0.796049 0.164412 0.592097 Cr\n0.842626 0.525172 0.685248 Cr\n0.925332 0.343175 0.850661 Se\n0.330831 0.007177 0.661661 Se\n0.669171 0.992822 0.338339 Se\n0.415045 0.678808 0.830087 Se\n0.584957 0.321191 0.169913 Se\n0.737864 0.656556 0.475725 Se\n0.262138 0.343444 0.524275 Se\n0.074671 0.656825 0.149340 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
"chemical_system": "Cr-Se-Tl",
"density": 6.06121962137283,
"density_atomic": 0.04662416305782061,
"volume": 300.27348657471885,
"volume_molar": 12.916351447492337,
"formula_full": "Tl1 Cr5 Se8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 12
},
{
"id": "jvasp-22662",
"created_at": "2022-09-04T14:37:07.770731Z",
"updated_at": "2022-09-04T14:37:07.770755Z",
"structure_string": "Na1 N3\n1.0\n3.441348 -0.009587 0.850456\n1.528117 3.083476 0.850456\n-0.112713 -0.069719 5.225806\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.607843 0.607842 0.276917 N\n0.392159 0.392158 0.723085 N\n0.500001 0.500000 0.500001 N\n",
"nsites": 4,
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"elements": [
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"density": 1.929800629382694,
"density_atomic": 0.07150625689057118,
"volume": 55.93916076632786,
"volume_molar": 8.421837503277397,
"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
"formula_anonymous": "AB3",
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"spacegroup": 12
},
{
"id": "jvasp-51906",
"created_at": "2022-09-04T14:37:08.237192Z",
"updated_at": "2022-09-04T14:37:08.237218Z",
"structure_string": "Fe2 Cl6\n1.0\n3.373471 -0.155757 0.122441\n0.318843 6.989577 0.194971\n1.458789 1.415785 8.122721\nFe Cl\n2 6\ndirect\n0.111916 0.685806 0.145735 Fe\n0.382527 0.317259 0.604764 Fe\n0.249106 0.250232 0.872344 Cl\n0.911807 0.567461 0.545792 Cl\n0.245343 0.752814 0.878149 Cl\n-0.082753 0.108175 0.535472 Cl\n0.582637 0.435622 0.204676 Cl\n0.577161 0.894922 0.214962 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Fe",
"density": 2.838786068057461,
"density_atomic": 0.04215819411426804,
"volume": 189.76144894433406,
"volume_molar": 14.284626954554165,
"formula_full": "Fe2 Cl6",
"formula_reduced": "FeCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.757681925625,
"spacegroup": 12
},
{
"id": "jvasp-85219",
"created_at": "2022-09-04T14:37:08.247868Z",
"updated_at": "2022-09-04T14:37:08.247900Z",
"structure_string": "La5 B2 N6\n1.0\n3.699512 -0.000000 0.000000\n-1.849757 6.049615 -1.711583\n0.000000 0.030416 9.053317\nLa B N\n5 2 6\ndirect\n0.374822 0.749645 0.626730 La\n0.691712 0.383427 0.818360 La\n0.000000 0.000000 0.000000 La\n0.308287 0.616574 0.181641 La\n0.625178 0.250356 0.373271 La\n0.945516 0.891036 0.411197 B\n0.054483 0.108965 0.588804 B\n0.974227 0.948456 0.263616 N\n0.656308 0.312616 0.079484 N\n0.170661 0.341323 0.582723 N\n0.025772 0.051545 0.736385 N\n0.343691 0.687385 0.920517 N\n0.829339 0.658678 0.417278 N\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "B-La-N",
"density": 6.551631399192926,
"density_atomic": 0.06409893813206308,
"volume": 202.8114720592733,
"volume_molar": 9.395071019105778,
"formula_full": "La5 B2 N6",
"formula_reduced": "La5(BN3)2",
"formula_anonymous": "A2B5C6",
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"spacegroup": 12
},
{
"id": "jvasp-33072",
"created_at": "2022-09-04T14:37:08.279066Z",
"updated_at": "2022-09-04T14:37:08.279095Z",
"structure_string": "Sn1 H4 N2 F2\n1.0\n5.175388 1.649511 -1.474281\n-5.175388 1.649511 1.474281\n-0.027183 0.000000 5.035699\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.389044 0.610955 0.561991 H\n0.610956 0.389044 0.438009 H\n0.294823 0.705176 0.776497 H\n0.705176 0.294823 0.223503 H\n0.389850 0.610149 0.767083 N\n0.610149 0.389850 0.232917 N\n0.121249 0.878750 0.749567 F\n0.878751 0.121249 0.250434 F\n",
"nsites": 9,
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"elements": [
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],
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"volume": 85.84589948096541,
"volume_molar": 5.74417878159094,
"formula_full": "Sn1 H4 N2 F2",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.613196529444444,
"spacegroup": 12
},
{
"id": "jvasp-49865",
"created_at": "2022-09-04T14:37:08.442190Z",
"updated_at": "2022-09-04T14:37:08.442217Z",
"structure_string": "Sm2 Ge2 O7\n1.0\n3.618977 0.039947 4.671949\n-1.064360 4.900240 0.000000\n-3.618977 -0.039947 4.671949\nSm Ge O\n2 2 7\ndirect\n0.302560 0.500000 0.302560 Sm\n0.697441 0.500000 0.697441 Sm\n0.227749 0.914834 0.772251 Ge\n0.772251 0.085166 0.227749 Ge\n0.398821 0.719357 0.914167 O\n0.085833 0.719357 0.601179 O\n0.393627 0.225552 0.606374 O\n0.606374 0.774448 0.393627 O\n0.000000 0.000000 0.000000 O\n0.601179 0.280643 0.085833 O\n0.914167 0.280643 0.398821 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 5.578388585007542,
"density_atomic": 0.06622491676989711,
"volume": 166.10062400259758,
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"formula_full": "Sm2 Ge2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
},
{
"id": "jvasp-77079",
"created_at": "2022-09-04T14:37:08.714348Z",
"updated_at": "2022-09-04T14:37:08.714367Z",
"structure_string": "Be2 Ir1 Rh1\n1.0\n-9.286054 -0.543154 -2.244329\n-6.747970 0.186902 0.588942\n-5.111310 2.240896 -0.101525\nBe Ir Rh\n2 1 1\ndirect\n0.749806 0.000955 0.997776 Be\n0.250193 0.999044 0.002227 Be\n0.500000 -0.000001 0.000001 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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],
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"formula_full": "Be2 Ir1 Rh1",
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},
{
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"created_at": "2022-09-04T14:37:08.537921Z",
"updated_at": "2022-09-04T14:37:08.537941Z",
"structure_string": "Ta6 Cl30\n1.0\n5.810136 -0.004171 0.040793\n0.084410 12.764522 0.352141\n-0.011946 -0.010482 12.769647\nTa Cl\n6 30\ndirect\n-0.000001 0.110889 0.889111 Ta\n0.484359 0.222310 0.444229 Ta\n0.515641 0.555771 0.777690 Ta\n-0.000000 0.889111 0.110889 Ta\n0.484359 0.444229 0.222310 Ta\n0.515641 0.777690 0.555771 Ta\n0.272159 0.802900 0.418301 Cl\n0.727841 0.581699 0.197100 Cl\n0.290339 0.614230 0.614230 Cl\n0.241288 0.469405 0.084693 Cl\n0.720552 0.133098 0.328631 Cl\n0.279448 0.671369 0.866902 Cl\n0.279448 0.866902 0.671369 Cl\n0.720552 0.328631 0.133098 Cl\n0.241287 0.084694 0.469405 Cl\n0.758712 0.530595 0.915306 Cl\n0.758713 0.915306 0.530595 Cl\n0.709661 0.385770 0.385770 Cl\n0.247630 0.337604 0.533598 Cl\n0.230983 0.004576 0.200104 Cl\n0.752369 0.466402 0.662396 Cl\n0.752370 0.662396 0.466402 Cl\n0.247630 0.533598 0.337604 Cl\n0.727841 0.197100 0.581699 Cl\n0.272159 0.418301 0.802900 Cl\n0.771177 0.052451 0.052451 Cl\n0.258405 0.280954 0.280954 Cl\n0.228823 0.947549 0.947549 Cl\n0.245028 0.136231 0.751252 Cl\n0.245029 0.751252 0.136231 Cl\n0.754972 0.863769 0.248748 Cl\n0.230983 0.200104 0.004576 Cl\n0.769017 0.995424 0.799896 Cl\n0.769017 0.799896 0.995424 Cl\n0.754971 0.248748 0.863769 Cl\n0.741595 0.719046 0.719046 Cl\n",
"nsites": 36,
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},
{
"id": "jvasp-12928",
"created_at": "2022-09-04T14:37:08.548550Z",
"updated_at": "2022-09-04T14:37:08.548571Z",
"structure_string": "Hf2 Ag3 F14\n1.0\n5.748653 -0.021144 0.112562\n1.782455 5.465374 0.112562\n0.137715 0.099554 9.197347\nHf Ag F\n2 3 14\ndirect\n0.590356 0.590355 0.782958 Hf\n0.409644 0.409644 0.217042 Hf\n0.813553 0.813553 0.394770 Ag\n0.186447 0.186447 0.605230 Ag\n0.000000 0.000000 0.000000 Ag\n0.510605 0.157215 0.390082 F\n0.157215 0.510604 0.390082 F\n0.489395 0.842785 0.609918 F\n0.221782 0.221782 0.131085 F\n0.860295 0.269891 0.838400 F\n0.385370 0.385370 0.714493 F\n-0.000000 -0.000000 0.500000 F\n0.500000 0.500000 -0.000000 F\n0.842785 0.489395 0.609918 F\n0.269892 0.860295 0.838400 F\n0.139705 0.730108 0.161599 F\n0.730108 0.139705 0.161599 F\n0.614630 0.614630 0.285507 F\n0.778218 0.778218 0.868915 F\n",
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],
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"volume": 289.1843395013035,
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"formula_full": "Hf2 Ag3 F14",
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}
]
}